Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8816. 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 20-Feb-2018 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS \Endo\B3 Lyp TS 3 endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60035 -0.70397 1.45252 C 0.99058 -1.35669 0.29099 C 0.99059 1.3567 0.29098 C 0.60035 0.70399 1.4525 H 0.13858 -1.24937 2.27029 H 0.13858 1.24941 2.27026 C -0.62253 -0.69969 -0.95583 H -0.29518 -1.41442 -1.68647 C -0.6225 0.69966 -0.95584 H -0.29513 1.41435 -1.68651 H 0.83624 2.43009 0.18891 H 0.83626 -2.43009 0.18894 O -1.74924 -1.16425 -0.24385 C -2.404 0.00002 0.32813 H -3.44955 0.00002 -0.00438 H -2.23768 0.00003 1.41332 O -1.74922 1.16426 -0.24389 C 2.08102 -0.77129 -0.57425 H 3.05458 -1.13693 -0.18254 H 2.01842 -1.15698 -1.6086 C 2.08105 0.77127 -0.57424 H 2.0185 1.15699 -1.60858 H 3.05461 1.13688 -0.18248 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.142 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4531 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8895 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5334 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1242 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 120.0049 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1076 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 95.243 calculate D2E/DX2 analytically ! ! A9 A(12,2,18) 115.5091 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5326 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.124 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 120.0043 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1069 calculate D2E/DX2 analytically ! ! A14 A(9,3,21) 95.2431 calculate D2E/DX2 analytically ! ! A15 A(11,3,21) 115.5104 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0442 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1464 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8398 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8611 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 101.9222 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.755 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 111.5738 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 109.2173 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8632 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8399 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 101.9221 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7536 calculate D2E/DX2 analytically ! ! A29 A(7,9,17) 109.2169 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 111.5744 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 107.1303 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 108.0666 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 108.7137 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 106.4973 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 116.3553 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 108.0664 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 108.714 calculate D2E/DX2 analytically ! ! A38 A(9,17,14) 107.1304 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 107.6436 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 111.0932 calculate D2E/DX2 analytically ! ! A41 A(2,18,21) 112.8095 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3413 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2086 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4162 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 112.8093 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 111.0933 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 107.6434 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4163 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2087 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3413 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1024 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0603 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 35.4309 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9316 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0263 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -155.5351 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1181 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1194 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2693 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2579 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -57.6702 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2506 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2766 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 64.3485 calculate D2E/DX2 analytically ! ! D17 D(18,2,7,8) 69.4868 calculate D2E/DX2 analytically ! ! D18 D(18,2,7,9) -63.986 calculate D2E/DX2 analytically ! ! D19 D(18,2,7,13) -178.9142 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,19) 86.8371 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,20) -158.3125 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,21) -33.7134 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,19) -171.3323 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,20) -56.4819 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,21) 68.1172 calculate D2E/DX2 analytically ! ! D26 D(12,2,18,19) -69.7538 calculate D2E/DX2 analytically ! ! D27 D(12,2,18,20) 45.0966 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,21) 169.6956 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1023 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9322 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0589 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0243 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,1) -35.4305 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,6) 155.5349 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2564 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2716 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,17) 57.672 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2744 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2536 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,17) -64.3461 calculate D2E/DX2 analytically ! ! D41 D(21,3,9,7) 63.9869 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,10) -69.4851 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,17) 178.9152 calculate D2E/DX2 analytically ! ! D44 D(4,3,21,18) 33.7161 calculate D2E/DX2 analytically ! ! D45 D(4,3,21,22) 158.3152 calculate D2E/DX2 analytically ! ! D46 D(4,3,21,23) -86.8344 calculate D2E/DX2 analytically ! ! D47 D(9,3,21,18) -68.1136 calculate D2E/DX2 analytically ! ! D48 D(9,3,21,22) 56.4856 calculate D2E/DX2 analytically ! ! D49 D(9,3,21,23) 171.3359 calculate D2E/DX2 analytically ! ! D50 D(11,3,21,18) -169.6916 calculate D2E/DX2 analytically ! ! D51 D(11,3,21,22) -45.0924 calculate D2E/DX2 analytically ! ! D52 D(11,3,21,23) 69.758 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0008 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5674 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,17) -110.011 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5674 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0008 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,17) 146.4224 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 110.0088 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -146.423 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,17) -0.0014 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,14) 108.3991 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,14) -159.1905 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) -5.5276 calculate D2E/DX2 analytically ! ! D65 D(3,9,17,14) -108.399 calculate D2E/DX2 analytically ! ! D66 D(7,9,17,14) 5.5299 calculate D2E/DX2 analytically ! ! D67 D(10,9,17,14) 159.1904 calculate D2E/DX2 analytically ! ! D68 D(7,13,14,15) 124.6462 calculate D2E/DX2 analytically ! ! D69 D(7,13,14,16) -108.2311 calculate D2E/DX2 analytically ! ! D70 D(7,13,14,17) 8.7452 calculate D2E/DX2 analytically ! ! D71 D(13,14,17,9) -8.746 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,9) -124.6472 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,9) 108.23 calculate D2E/DX2 analytically ! ! D74 D(2,18,21,3) -0.002 calculate D2E/DX2 analytically ! ! D75 D(2,18,21,22) -124.9705 calculate D2E/DX2 analytically ! ! D76 D(2,18,21,23) 119.6488 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -119.6531 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.3784 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0023 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 124.9664 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0021 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.3828 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600345 -0.703968 1.452522 2 6 0 0.990580 -1.356694 0.290990 3 6 0 0.990592 1.356699 0.290976 4 6 0 0.600345 0.703986 1.452503 5 1 0 0.138584 -1.249370 2.270289 6 1 0 0.138577 1.249406 2.270255 7 6 0 -0.622527 -0.699691 -0.955828 8 1 0 -0.295176 -1.414418 -1.686469 9 6 0 -0.622503 0.699658 -0.955839 10 1 0 -0.295130 1.414345 -1.686512 11 1 0 0.836243 2.430089 0.188909 12 1 0 0.836259 -2.430088 0.188942 13 8 0 -1.749236 -1.164249 -0.243850 14 6 0 -2.403998 0.000019 0.328130 15 1 0 -3.449553 0.000023 -0.004375 16 1 0 -2.237676 0.000034 1.413315 17 8 0 -1.749219 1.164256 -0.243893 18 6 0 2.081020 -0.771287 -0.574251 19 1 0 3.054585 -1.136930 -0.182540 20 1 0 2.018416 -1.156984 -1.608598 21 6 0 2.081047 0.771272 -0.574239 22 1 0 2.018495 1.156989 -1.608580 23 1 0 3.054609 1.136878 -0.182483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388341 0.000000 3 C 2.397463 2.713393 0.000000 4 C 1.407954 2.397457 1.388334 0.000000 5 H 1.086015 2.157554 3.381596 2.167394 0.000000 6 H 2.167392 3.381591 2.157542 1.086016 2.498776 7 C 2.701034 2.142037 2.895758 3.043975 3.359951 8 H 3.340653 2.359416 3.639035 3.891367 3.983883 9 C 3.043965 2.895721 2.142038 2.701016 3.845239 10 H 3.891357 3.638986 2.359420 3.340644 4.789547 11 H 3.387430 3.791301 1.089223 2.152150 4.284541 12 H 2.152157 1.089221 3.791304 3.387427 2.492559 13 O 2.934292 2.798157 3.761366 3.447963 3.145156 14 C 3.284194 3.655846 3.655845 3.284183 3.434775 15 H 4.361173 4.652172 4.652170 4.361162 4.428296 16 H 2.924298 3.677222 3.677213 2.924286 2.818160 17 O 3.447976 3.761354 2.798157 2.934290 3.963648 18 C 2.510924 1.510100 2.542828 2.911453 3.477503 19 H 2.980634 2.129001 3.271463 3.476439 3.812096 20 H 3.403910 2.169047 3.314122 3.852853 4.311388 21 C 2.911455 2.542829 1.510104 2.510914 3.993432 22 H 3.852876 3.314148 2.169051 3.403908 4.936624 23 H 3.476401 3.271436 2.129002 2.980602 4.495939 6 7 8 9 10 6 H 0.000000 7 C 3.845240 0.000000 8 H 4.789547 1.073233 0.000000 9 C 3.359933 1.399349 2.260593 0.000000 10 H 3.983881 2.260583 2.828763 1.073235 0.000000 11 H 2.492539 3.637850 4.424634 2.536292 2.414321 12 H 4.284542 2.536302 2.414311 3.637832 4.424594 13 O 3.963621 1.411453 2.063498 2.291420 3.293151 14 C 3.434750 2.304730 3.241353 2.304733 3.241362 15 H 4.428270 3.063811 3.844500 3.063819 3.844512 16 H 2.818130 2.951467 3.922071 2.951465 3.922077 17 O 3.145149 2.291415 3.293148 1.411456 2.063509 18 C 3.993432 2.731281 2.701287 3.101342 3.414704 19 H 4.495988 3.782896 3.682350 4.182347 4.471188 20 H 4.936599 2.758588 2.329172 3.293580 3.459812 21 C 3.477492 3.101396 3.414781 2.731287 2.701280 22 H 4.311380 3.293682 3.459953 2.758640 2.329199 23 H 3.812064 4.182389 4.471258 3.782908 3.682369 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 O 4.448736 2.911089 0.000000 14 C 4.052627 4.052661 1.453064 0.000000 15 H 4.930581 4.930618 2.074598 1.097153 0.000000 16 H 4.105279 4.105321 2.083345 1.097857 1.865071 17 O 2.911059 4.448747 2.328505 1.453064 2.074595 18 C 3.518621 2.209867 3.864511 4.639460 5.613102 19 H 4.216947 2.594461 4.804290 5.599068 6.605166 20 H 4.182781 2.499888 4.007217 4.964606 5.814713 21 C 2.209888 3.518615 4.304238 4.639475 5.613119 22 H 2.499894 4.182809 4.631029 4.964662 5.814774 23 H 2.594509 4.216904 5.326901 5.599068 6.605171 16 17 18 19 20 16 H 0.000000 17 O 2.083349 0.000000 18 C 4.816273 4.304207 0.000000 19 H 5.643356 5.326890 1.111288 0.000000 20 H 5.346491 4.630945 1.105692 1.762864 0.000000 21 C 4.816279 3.864518 1.542559 2.177714 2.189062 22 H 5.346530 4.007255 2.189062 2.892946 2.313973 23 H 5.643338 4.804299 2.177717 2.273808 2.892975 21 22 23 21 C 0.000000 22 H 1.105691 0.000000 23 H 1.111289 1.762864 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 -0.600345 0.703968 1.452522 2 6 0 -0.990580 1.356694 0.290990 3 6 0 -0.990592 -1.356699 0.290976 4 6 0 -0.600345 -0.703986 1.452503 5 1 0 -0.138584 1.249370 2.270289 6 1 0 -0.138577 -1.249406 2.270255 7 6 0 0.622527 0.699691 -0.955828 8 1 0 0.295176 1.414418 -1.686469 9 6 0 0.622503 -0.699658 -0.955839 10 1 0 0.295130 -1.414345 -1.686512 11 1 0 -0.836243 -2.430089 0.188909 12 1 0 -0.836259 2.430088 0.188942 13 8 0 1.749236 1.164249 -0.243850 14 6 0 2.403998 -0.000019 0.328130 15 1 0 3.449553 -0.000023 -0.004375 16 1 0 2.237676 -0.000034 1.413315 17 8 0 1.749219 -1.164256 -0.243893 18 6 0 -2.081020 0.771287 -0.574251 19 1 0 -3.054585 1.136930 -0.182540 20 1 0 -2.018416 1.156984 -1.608598 21 6 0 -2.081047 -0.771272 -0.574239 22 1 0 -2.018495 -1.156989 -1.608580 23 1 0 -3.054609 -1.136878 -0.182483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533554 1.0814304 0.9942829 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134487663462 1.330306583634 2.744868943309 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 -1.134487663462 1.330306583634 2.744868943309 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 -1.134487663462 1.330306583634 2.744868943309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134487663462 1.330306583634 2.744868943309 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871924945723 2.563779960582 0.549891568726 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871924945723 2.563779960582 0.549891568726 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871924945723 2.563779960582 0.549891568726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871924945723 2.563779960582 0.549891568726 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871947602510 -2.563789700307 0.549865112561 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871947602510 -2.563789700307 0.549865112561 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871947602510 -2.563789700307 0.549865112561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871947602510 -2.563789700307 0.549865112561 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134487653123 -1.330340884067 2.744833038513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134487653123 -1.330340884067 2.744833038513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134487653123 -1.330340884067 2.744833038513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134487653123 -1.330340884067 2.744833038513 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261885838620 2.360966999353 4.290224613821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261885838620 2.360966999353 4.290224613821 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261872592187 -2.361035308074 4.290160363132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261872592187 -2.361035308074 4.290160363132 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176405512143 1.322224233944 -1.806252988826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176405512143 1.322224233944 -1.806252988826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176405512143 1.322224233944 -1.806252988826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176405512143 1.322224233944 -1.806252988826 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.557801767568 2.672862521319 -3.186964380283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.557801767568 2.672862521319 -3.186964380283 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176360168992 -1.322162140384 -1.806273775813 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176360168992 -1.322162140384 -1.806273775813 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176360168992 -1.322162140384 -1.806273775813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176360168992 -1.322162140384 -1.806273775813 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557714860940 -2.672724843521 -3.187045638507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557714860940 -2.672724843521 -3.187045638507 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580270255742 -4.592202832952 0.356986435355 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580270255742 -4.592202832952 0.356986435355 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580300527052 4.592200654398 0.357048796318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580300527052 4.592200654398 0.357048796318 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.305576950189 2.200111635059 -0.460809556186 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 O13 Shell 38 SP 3 bf 104 - 107 3.305576950189 2.200111635059 -0.460809556186 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 O13 Shell 39 SP 1 bf 108 - 111 3.305576950189 2.200111635059 -0.460809556186 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.305576950189 2.200111635059 -0.460809556186 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.542897820960 -0.000036025415 0.620075997302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 4.542897820960 -0.000036025415 0.620075997302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 4.542897820960 -0.000036025415 0.620075997302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.542897820960 -0.000036025415 0.620075997302 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 6.518710427829 -0.000043576641 -0.008267390513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 6.518710427829 -0.000043576641 -0.008267390513 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 4.228594791086 -0.000064372528 2.670778450817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 4.228594791086 -0.000064372528 2.670778450817 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.305544841945 -2.200125113996 -0.460890814410 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 O17 Shell 50 SP 3 bf 138 - 141 3.305544841945 -2.200125113996 -0.460890814410 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 O17 Shell 51 SP 1 bf 142 - 145 3.305544841945 -2.200125113996 -0.460890814410 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.305544841945 -2.200125113996 -0.460890814410 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.932557905767 1.457521046300 -1.085176960218 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 C18 Shell 54 SP 3 bf 153 - 156 -3.932557905767 1.457521046300 -1.085176960218 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 C18 Shell 55 SP 1 bf 157 - 160 -3.932557905767 1.457521046300 -1.085176960218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.932557905767 1.457521046300 -1.085176960218 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.772329131015 2.148486171557 -0.344950446979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.772329131015 2.148486171557 -0.344950446979 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.814253493777 2.186382747035 -3.039809516589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.814253493777 2.186382747035 -3.039809516589 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.932608917045 -1.457493007518 -1.085154283504 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.932608917045 -1.457493007518 -1.085154283504 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.932608917045 -1.457493007518 -1.085154283504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.932608917045 -1.457493007518 -1.085154283504 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.814402765148 -2.186392501857 -3.039775501519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.814402765148 -2.186392501857 -3.039775501519 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.772374467744 -2.148388227208 -0.344842732589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.772374467744 -2.148388227208 -0.344842732589 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6034126805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485113754 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.75D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12204 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23175 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71052 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01699 2.02783 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12023 2.15212 2.17238 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28817 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70089 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83977 2.85338 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38999 4.42130 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 2 2S 0.00008 -0.00001 -0.00013 -0.00024 -0.00048 3 2PX 0.00005 0.00003 -0.00009 -0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 5 2PZ -0.00002 -0.00002 -0.00001 0.00016 0.00016 6 3S -0.00092 0.00006 0.00131 -0.00004 0.00142 7 3PX -0.00006 0.00000 0.00006 0.00006 0.00032 8 3PY 0.00028 0.00001 0.00025 -0.00031 -0.00161 9 3PZ 0.00030 0.00001 -0.00036 -0.00015 0.00004 10 4XX 0.00007 0.00002 -0.00011 -0.00013 -0.00018 11 4YY 0.00005 0.00003 -0.00006 -0.00013 -0.00015 12 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 13 4XY 0.00002 -0.00001 0.00002 -0.00006 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00006 -0.00005 15 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S -0.00001 -0.00001 0.00005 -0.00007 -0.00019 17 2S -0.00009 -0.00006 0.00017 -0.00048 -0.00101 18 2PX 0.00004 0.00005 0.00002 -0.00004 0.00003 19 2PY -0.00001 0.00000 -0.00004 0.00005 0.00009 20 2PZ 0.00001 0.00001 0.00000 -0.00004 -0.00014 21 3S 0.00086 0.00040 -0.00123 0.00201 0.00438 22 3PX -0.00013 -0.00023 -0.00029 0.00110 0.00154 23 3PY -0.00035 -0.00011 0.00060 -0.00031 -0.00116 24 3PZ -0.00018 -0.00029 -0.00042 -0.00013 0.00011 25 4XX 0.00004 0.00002 0.00004 -0.00004 -0.00007 26 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 29 4XZ 0.00001 0.00000 -0.00003 -0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00009 -0.00006 0.00017 -0.00048 0.00101 33 2PX -0.00004 0.00005 0.00002 -0.00004 -0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 0.00009 35 2PZ -0.00001 0.00002 0.00000 -0.00004 0.00014 36 3S -0.00084 0.00044 -0.00123 0.00201 -0.00438 37 3PX 0.00012 -0.00024 -0.00029 0.00110 -0.00154 38 3PY -0.00035 0.00013 -0.00060 0.00031 -0.00116 39 3PZ 0.00017 -0.00030 -0.00042 -0.00013 -0.00011 40 4XX -0.00004 0.00002 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ -0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00001 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 45 4YZ 0.00001 -0.00002 -0.00001 -0.00001 0.00004 46 4 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 47 2S -0.00008 0.00000 -0.00013 -0.00024 0.00048 48 2PX -0.00005 0.00003 -0.00009 -0.00004 0.00000 49 2PY 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 50 2PZ 0.00002 -0.00002 -0.00001 0.00016 -0.00016 51 3S 0.00092 0.00002 0.00131 -0.00004 -0.00142 52 3PX 0.00006 0.00000 0.00006 0.00006 -0.00032 53 3PY 0.00028 -0.00002 -0.00025 0.00031 -0.00161 54 3PZ -0.00030 0.00003 -0.00036 -0.00015 -0.00004 55 4XX -0.00007 0.00002 -0.00011 -0.00013 0.00018 56 4YY -0.00005 0.00003 -0.00006 -0.00013 0.00015 57 4ZZ -0.00004 0.00001 -0.00004 -0.00011 0.00011 58 4XY 0.00002 0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00006 0.00005 60 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 61 5 H 1S 0.00003 0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 -0.00001 -0.00023 -0.00002 0.00006 63 6 H 1S -0.00003 0.00001 -0.00003 0.00008 0.00000 64 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 65 7 C 1S 0.00001 0.00000 -0.00015 0.70205 0.70247 66 2S 0.00013 0.00022 -0.00042 0.03470 0.03582 67 2PX 0.00023 0.00016 0.00001 0.00032 0.00027 68 2PY 0.00010 0.00012 0.00014 0.00022 -0.00013 69 2PZ 0.00014 0.00010 0.00000 0.00053 0.00063 70 3S -0.00161 -0.00134 0.00097 -0.00806 -0.02101 71 3PX -0.00112 -0.00044 0.00072 0.00015 -0.00040 72 3PY -0.00051 -0.00053 -0.00052 -0.00078 0.00507 73 3PZ -0.00079 -0.00023 0.00075 -0.00103 -0.00366 74 4XX 0.00013 0.00007 0.00007 -0.00633 -0.00605 75 4YY 0.00014 -0.00001 -0.00004 -0.00637 -0.00572 76 4ZZ 0.00006 0.00001 -0.00006 -0.00633 -0.00600 77 4XY 0.00005 0.00008 -0.00004 0.00007 -0.00005 78 4XZ 0.00007 0.00004 0.00015 0.00017 0.00015 79 4YZ 0.00003 0.00007 0.00001 -0.00011 -0.00003 80 8 H 1S 0.00003 0.00012 0.00006 -0.00022 -0.00011 81 2S -0.00002 0.00015 0.00034 0.00161 0.00052 82 9 C 1S -0.00001 0.00000 -0.00015 0.70212 -0.70241 83 2S -0.00012 0.00023 -0.00042 0.03470 -0.03581 84 2PX -0.00022 0.00017 0.00001 0.00032 -0.00027 85 2PY 0.00009 -0.00013 -0.00014 -0.00022 -0.00013 86 2PZ -0.00014 0.00010 0.00000 0.00053 -0.00063 87 3S 0.00155 -0.00142 0.00097 -0.00806 0.02101 88 3PX 0.00110 -0.00050 0.00072 0.00015 0.00040 89 3PY -0.00049 0.00055 0.00052 0.00078 0.00507 90 3PZ 0.00078 -0.00027 0.00075 -0.00103 0.00366 91 4XX -0.00012 0.00007 0.00007 -0.00634 0.00605 92 4YY -0.00014 0.00000 -0.00004 -0.00637 0.00572 93 4ZZ -0.00006 0.00002 -0.00006 -0.00633 0.00600 94 4XY 0.00005 -0.00008 0.00004 -0.00007 -0.00005 95 4XZ -0.00006 0.00004 0.00015 0.00017 -0.00015 96 4YZ 0.00003 -0.00007 -0.00001 0.00011 -0.00003 97 10 H 1S -0.00003 0.00012 0.00006 -0.00022 0.00011 98 2S 0.00002 0.00015 0.00034 0.00161 -0.00052 99 11 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 100 2S -0.00005 0.00000 -0.00016 -0.00016 0.00019 101 12 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 102 2S 0.00005 0.00000 -0.00016 -0.00016 -0.00019 103 13 O 1S 0.71834 0.68518 -0.00008 -0.00004 -0.00015 104 2S 0.01858 0.01780 -0.00008 0.00002 -0.00046 105 2PX -0.00018 -0.00016 -0.00008 0.00008 0.00005 106 2PY -0.00063 -0.00058 0.00000 -0.00003 0.00004 107 2PZ -0.00008 -0.00005 -0.00006 0.00007 0.00001 108 3S 0.00952 0.00888 0.00171 0.00046 0.00429 109 3PX -0.00034 -0.00019 0.00059 -0.00046 -0.00080 110 3PY -0.00021 -0.00034 0.00011 0.00060 -0.00050 111 3PZ -0.00012 -0.00009 0.00043 -0.00024 -0.00001 112 4XX -0.00594 -0.00564 -0.00019 -0.00020 -0.00042 113 4YY -0.00596 -0.00573 -0.00051 -0.00005 -0.00042 114 4ZZ -0.00594 -0.00563 -0.00007 -0.00008 -0.00036 115 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 116 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 117 4YZ 0.00001 0.00001 0.00018 -0.00005 -0.00012 118 14 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 119 2S 0.00001 0.00027 0.04856 -0.00063 0.00000 120 2PX 0.00000 -0.00018 -0.00075 -0.00005 0.00000 121 2PY 0.00040 -0.00001 0.00000 0.00000 -0.00012 122 2PZ 0.00000 -0.00018 -0.00055 -0.00008 0.00000 123 3S -0.00006 -0.00273 -0.01419 0.00283 0.00000 124 3PX 0.00001 0.00058 0.00099 -0.00136 0.00000 125 3PY -0.00108 0.00003 0.00000 0.00000 -0.00018 126 3PZ 0.00001 0.00059 0.00022 -0.00067 0.00000 127 4XX 0.00000 0.00014 -0.00869 0.00008 0.00000 128 4YY 0.00001 0.00043 -0.00878 -0.00001 0.00000 129 4ZZ 0.00000 0.00012 -0.00871 -0.00005 0.00000 130 4XY -0.00017 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00011 -0.00003 0.00022 0.00000 132 4YZ -0.00017 0.00000 0.00000 0.00000 -0.00002 133 15 H 1S 0.00000 0.00017 -0.00019 -0.00008 0.00000 134 2S 0.00000 0.00008 0.00242 0.00011 0.00000 135 16 H 1S 0.00000 0.00015 -0.00007 -0.00013 0.00000 136 2S 0.00000 0.00003 0.00284 -0.00028 0.00000 137 17 O 1S -0.68518 0.71835 -0.00008 -0.00004 0.00015 138 2S -0.01771 0.01866 -0.00008 0.00002 0.00046 139 2PX 0.00017 -0.00017 -0.00008 0.00008 -0.00005 140 2PY -0.00060 0.00061 0.00000 0.00003 0.00004 141 2PZ 0.00007 -0.00006 -0.00006 0.00007 -0.00001 142 3S -0.00909 0.00932 0.00171 0.00046 -0.00429 143 3PX 0.00033 -0.00020 0.00059 -0.00046 0.00080 144 3PY -0.00019 0.00035 -0.00011 -0.00060 -0.00050 145 3PZ 0.00011 -0.00010 0.00043 -0.00024 0.00001 146 4XX 0.00567 -0.00591 -0.00019 -0.00020 0.00042 147 4YY 0.00568 -0.00600 -0.00051 -0.00005 0.00042 148 4ZZ 0.00567 -0.00591 -0.00007 -0.00008 0.00036 149 4XY 0.00001 0.00000 -0.00017 0.00008 -0.00015 150 4XZ 0.00001 -0.00004 -0.00017 -0.00028 0.00034 151 4YZ 0.00001 -0.00001 -0.00018 0.00005 -0.00012 152 18 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00004 153 2S 0.00012 0.00007 -0.00005 -0.00012 -0.00011 154 2PX 0.00001 0.00000 -0.00001 -0.00014 -0.00013 155 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 156 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 157 3S -0.00089 -0.00047 0.00014 0.00028 -0.00031 158 3PX -0.00047 -0.00022 0.00023 0.00036 0.00039 159 3PY 0.00013 -0.00008 -0.00017 0.00004 0.00019 160 3PZ -0.00010 -0.00008 0.00008 -0.00035 -0.00053 161 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 164 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 165 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 166 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00006 167 19 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 168 2S -0.00010 -0.00003 0.00008 0.00039 0.00043 169 20 H 1S 0.00006 0.00003 -0.00002 -0.00005 -0.00005 170 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 171 21 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 172 2S -0.00011 0.00008 -0.00005 -0.00012 0.00011 173 2PX -0.00001 0.00000 -0.00001 -0.00014 0.00013 174 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 175 2PZ 0.00002 -0.00001 0.00002 0.00007 0.00000 176 3S 0.00087 -0.00051 0.00014 0.00028 0.00031 177 3PX 0.00046 -0.00024 0.00023 0.00036 -0.00039 178 3PY 0.00013 0.00008 0.00017 -0.00004 0.00019 179 3PZ 0.00009 -0.00008 0.00008 -0.00035 0.00053 180 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 181 4YY -0.00002 0.00002 -0.00003 -0.00006 0.00005 182 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 183 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 184 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 185 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00006 186 22 H 1S -0.00006 0.00004 -0.00002 -0.00005 0.00005 187 2S 0.00003 -0.00001 0.00006 -0.00037 0.00027 188 23 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 189 2S 0.00010 -0.00004 0.00008 0.00039 -0.00043 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00953 0.01077 -0.00551 -0.00335 0.70208 2 2S 0.00006 0.00019 -0.00029 -0.00030 0.03503 3 2PX 0.00010 0.00009 0.00003 0.00001 0.00016 4 2PY -0.00003 -0.00014 0.00010 -0.00001 0.00011 5 2PZ 0.00016 0.00000 0.00002 0.00013 -0.00030 6 3S 0.00315 0.00999 -0.00105 -0.00292 -0.00829 7 3PX -0.00047 -0.00239 0.00010 0.00078 -0.00012 8 3PY 0.00053 -0.00014 -0.00019 0.00032 -0.00067 9 3PZ -0.00143 -0.00542 0.00029 0.00119 0.00128 10 4XX -0.00023 -0.00016 0.00003 -0.00002 -0.00662 11 4YY -0.00017 -0.00024 0.00006 0.00000 -0.00670 12 4ZZ -0.00022 -0.00019 0.00006 0.00001 -0.00654 13 4XY 0.00006 0.00008 -0.00001 0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ 0.00011 0.00010 -0.00013 -0.00004 0.00001 16 2 C 1S 0.60348 0.68937 -0.32824 -0.19795 -0.01146 17 2S 0.03028 0.03620 -0.01666 -0.01066 -0.00076 18 2PX 0.00011 0.00010 0.00005 -0.00009 -0.00002 19 2PY -0.00008 -0.00056 0.00015 0.00022 0.00007 20 2PZ -0.00004 -0.00023 0.00011 0.00002 -0.00022 21 3S -0.01014 -0.02259 0.00850 0.01141 0.00264 22 3PX -0.00094 -0.00064 -0.00099 -0.00133 0.00056 23 3PY 0.00072 0.00675 -0.00106 -0.00374 -0.00058 24 3PZ -0.00037 -0.00076 -0.00118 -0.00097 0.00140 25 4XX -0.00565 -0.00597 0.00281 0.00148 0.00003 26 4YY -0.00534 -0.00573 0.00283 0.00148 0.00010 27 4ZZ -0.00547 -0.00580 0.00276 0.00150 -0.00009 28 4XY 0.00002 0.00005 -0.00005 -0.00005 0.00001 29 4XZ 0.00010 -0.00001 -0.00014 -0.00009 -0.00004 30 4YZ -0.00011 -0.00006 0.00000 -0.00005 0.00003 31 3 C 1S 0.63740 -0.65825 -0.32823 0.19758 -0.01146 32 2S 0.03207 -0.03463 -0.01666 0.01064 -0.00076 33 2PX 0.00011 -0.00009 0.00005 0.00009 -0.00002 34 2PY 0.00011 -0.00055 -0.00015 0.00022 -0.00007 35 2PZ -0.00005 0.00023 0.00011 -0.00002 -0.00022 36 3S -0.01126 0.02206 0.00850 -0.01140 0.00263 37 3PX -0.00097 0.00059 -0.00099 0.00133 0.00056 38 3PY -0.00106 0.00671 0.00106 -0.00373 0.00058 39 3PZ -0.00041 0.00074 -0.00118 0.00097 0.00140 40 4XX -0.00594 0.00568 0.00281 -0.00147 0.00003 41 4YY -0.00562 0.00545 0.00283 -0.00148 0.00010 42 4ZZ -0.00576 0.00552 0.00276 -0.00150 -0.00009 43 4XY -0.00002 0.00005 0.00005 -0.00005 0.00000 44 4XZ 0.00010 0.00001 -0.00014 0.00009 -0.00004 45 4YZ 0.00011 -0.00006 0.00000 -0.00005 -0.00003 46 4 C 1S 0.01006 -0.01028 -0.00551 0.00334 0.70163 47 2S 0.00007 -0.00019 -0.00029 0.00030 0.03501 48 2PX 0.00011 -0.00009 0.00003 -0.00001 0.00016 49 2PY 0.00004 -0.00013 -0.00010 -0.00001 -0.00011 50 2PZ 0.00016 0.00001 0.00002 -0.00013 -0.00030 51 3S 0.00365 -0.00982 -0.00105 0.00292 -0.00828 52 3PX -0.00059 0.00236 0.00010 -0.00078 -0.00012 53 3PY -0.00053 -0.00017 0.00019 0.00032 0.00068 54 3PZ -0.00170 0.00534 0.00029 -0.00119 0.00128 55 4XX -0.00024 0.00015 0.00003 0.00002 -0.00662 56 4YY -0.00018 0.00024 0.00006 0.00000 -0.00669 57 4ZZ -0.00023 0.00018 0.00006 -0.00001 -0.00654 58 4XY -0.00006 0.00008 0.00001 0.00003 -0.00001 59 4XZ 0.00000 0.00000 0.00005 -0.00003 0.00012 60 4YZ -0.00012 0.00010 0.00013 -0.00004 -0.00001 61 5 H 1S -0.00009 0.00004 0.00005 -0.00002 -0.00027 62 2S 0.00030 0.00108 0.00009 -0.00016 0.00134 63 6 H 1S -0.00009 -0.00005 0.00005 0.00002 -0.00027 64 2S 0.00036 -0.00107 0.00009 0.00017 0.00134 65 7 C 1S -0.00013 -0.00026 0.00009 0.00009 0.00000 66 2S -0.00056 -0.00139 0.00026 0.00049 -0.00025 67 2PX 0.00005 0.00007 0.00009 0.00006 0.00007 68 2PY 0.00005 -0.00010 -0.00007 -0.00002 0.00015 69 2PZ 0.00000 -0.00001 0.00002 0.00007 -0.00017 70 3S 0.00241 0.00951 -0.00127 -0.00426 0.00071 71 3PX -0.00067 -0.00113 -0.00040 -0.00163 0.00027 72 3PY 0.00066 -0.00138 -0.00027 0.00126 -0.00037 73 3PZ 0.00052 0.00326 -0.00086 -0.00290 0.00082 74 4XX -0.00005 0.00001 -0.00007 -0.00009 -0.00014 75 4YY -0.00015 -0.00025 0.00002 -0.00001 -0.00014 76 4ZZ -0.00017 -0.00020 -0.00004 -0.00001 -0.00011 77 4XY -0.00006 0.00002 -0.00001 0.00002 0.00004 78 4XZ -0.00010 -0.00010 0.00001 -0.00003 0.00002 79 4YZ 0.00004 -0.00003 -0.00008 -0.00004 0.00005 80 8 H 1S -0.00013 -0.00027 0.00003 -0.00014 0.00006 81 2S -0.00050 0.00006 -0.00030 -0.00101 0.00039 82 9 C 1S -0.00014 0.00025 0.00009 -0.00009 0.00000 83 2S -0.00063 0.00136 0.00026 -0.00049 -0.00025 84 2PX 0.00005 -0.00007 0.00009 -0.00006 0.00007 85 2PY -0.00004 -0.00010 0.00007 -0.00002 -0.00015 86 2PZ 0.00000 0.00001 0.00002 -0.00007 -0.00017 87 3S 0.00288 -0.00938 -0.00127 0.00425 0.00071 88 3PX -0.00072 0.00110 -0.00040 0.00163 0.00027 89 3PY -0.00059 -0.00141 0.00027 0.00126 0.00037 90 3PZ 0.00068 -0.00323 -0.00086 0.00290 0.00082 91 4XX -0.00005 -0.00001 -0.00007 0.00009 -0.00014 92 4YY -0.00016 0.00024 0.00002 0.00001 -0.00014 93 4ZZ -0.00018 0.00019 -0.00004 0.00001 -0.00011 94 4XY 0.00006 0.00002 0.00001 0.00002 -0.00004 95 4XZ -0.00011 0.00009 0.00001 0.00003 0.00002 96 4YZ -0.00004 -0.00003 0.00008 -0.00004 -0.00005 97 10 H 1S -0.00014 0.00027 0.00003 0.00014 0.00006 98 2S -0.00050 -0.00009 -0.00031 0.00101 0.00039 99 11 H 1S -0.00012 0.00014 -0.00006 0.00001 -0.00004 100 2S 0.00162 -0.00019 -0.00067 -0.00013 0.00003 101 12 H 1S -0.00011 -0.00014 -0.00006 -0.00001 -0.00004 102 2S 0.00161 0.00027 -0.00067 0.00013 0.00003 103 13 O 1S 0.00000 0.00007 -0.00005 -0.00009 0.00006 104 2S 0.00001 0.00036 -0.00023 -0.00044 0.00033 105 2PX 0.00000 -0.00002 0.00002 0.00003 0.00002 106 2PY -0.00001 -0.00001 0.00001 0.00001 -0.00004 107 2PZ -0.00003 0.00000 0.00003 0.00002 -0.00003 108 3S -0.00021 -0.00251 0.00126 0.00287 -0.00198 109 3PX 0.00023 0.00112 -0.00046 -0.00097 0.00018 110 3PY -0.00010 0.00040 -0.00014 -0.00039 0.00073 111 3PZ 0.00022 0.00020 -0.00031 -0.00038 -0.00007 112 4XX -0.00002 0.00004 -0.00009 -0.00014 0.00019 113 4YY -0.00001 0.00018 -0.00012 -0.00026 0.00003 114 4ZZ 0.00004 0.00023 -0.00016 -0.00026 0.00019 115 4XY 0.00000 -0.00005 0.00004 0.00007 -0.00004 116 4XZ -0.00002 -0.00002 0.00004 0.00003 -0.00003 117 4YZ 0.00002 0.00002 0.00001 0.00002 0.00004 118 14 C 1S 0.00002 0.00000 -0.00002 0.00000 -0.00002 119 2S 0.00015 0.00000 -0.00014 0.00000 -0.00020 120 2PX -0.00009 0.00000 0.00006 0.00000 0.00021 121 2PY 0.00000 0.00009 0.00000 -0.00006 0.00000 122 2PZ 0.00007 0.00000 0.00000 0.00000 -0.00015 123 3S -0.00078 -0.00002 0.00054 0.00000 0.00133 124 3PX 0.00066 0.00002 -0.00034 0.00000 -0.00158 125 3PY 0.00001 -0.00021 0.00000 0.00017 0.00000 126 3PZ -0.00036 -0.00001 0.00009 0.00000 0.00006 127 4XX 0.00005 0.00000 -0.00004 0.00000 -0.00015 128 4YY 0.00004 0.00000 -0.00002 0.00000 0.00001 129 4ZZ 0.00006 0.00000 -0.00006 0.00000 -0.00003 130 4XY 0.00000 -0.00004 0.00000 0.00001 0.00000 131 4XZ -0.00002 0.00000 0.00001 0.00000 0.00009 132 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 133 15 H 1S -0.00004 0.00000 0.00001 0.00000 0.00008 134 2S -0.00028 -0.00001 0.00011 0.00000 0.00064 135 16 H 1S 0.00011 0.00000 -0.00005 0.00000 -0.00033 136 2S 0.00036 0.00001 -0.00015 0.00000 0.00006 137 17 O 1S 0.00001 -0.00007 -0.00005 0.00009 0.00006 138 2S 0.00003 -0.00036 -0.00023 0.00044 0.00033 139 2PX 0.00000 0.00002 0.00002 -0.00003 0.00002 140 2PY 0.00001 -0.00001 -0.00001 0.00001 0.00004 141 2PZ -0.00003 0.00000 0.00003 -0.00002 -0.00003 142 3S -0.00033 0.00250 0.00126 -0.00287 -0.00198 143 3PX 0.00028 -0.00110 -0.00046 0.00097 0.00018 144 3PY 0.00008 0.00040 0.00014 -0.00039 -0.00073 145 3PZ 0.00023 -0.00019 -0.00031 0.00038 -0.00007 146 4XX -0.00001 -0.00004 -0.00009 0.00014 0.00019 147 4YY 0.00000 -0.00018 -0.00012 0.00026 0.00003 148 4ZZ 0.00005 -0.00023 -0.00016 0.00026 0.00019 149 4XY 0.00000 -0.00005 -0.00004 0.00007 0.00004 150 4XZ -0.00002 0.00002 0.00004 -0.00003 -0.00003 151 4YZ -0.00002 0.00002 -0.00001 0.00002 -0.00004 152 18 C 1S 0.32302 0.20580 0.62033 0.67437 0.00021 153 2S 0.01601 0.00996 0.03126 0.03480 -0.00019 154 2PX 0.00002 0.00024 0.00013 0.00007 0.00001 155 2PY 0.00001 -0.00011 0.00001 -0.00004 0.00004 156 2PZ -0.00005 0.00003 0.00004 0.00000 -0.00012 157 3S -0.00209 0.00377 -0.01063 -0.02249 0.00061 158 3PX 0.00061 0.00220 -0.00120 -0.00249 0.00008 159 3PY -0.00013 -0.00027 -0.00114 0.00323 0.00008 160 3PZ 0.00049 0.00255 -0.00072 -0.00168 0.00048 161 4XX -0.00307 -0.00188 -0.00555 -0.00583 -0.00004 162 4YY -0.00319 -0.00191 -0.00581 -0.00568 -0.00006 163 4ZZ -0.00308 -0.00194 -0.00550 -0.00577 -0.00005 164 4XY -0.00014 -0.00013 0.00003 0.00009 0.00001 165 4XZ -0.00009 -0.00008 -0.00002 -0.00006 0.00006 166 4YZ -0.00010 -0.00011 0.00004 0.00006 0.00001 167 19 H 1S -0.00014 -0.00031 -0.00002 0.00034 -0.00006 168 2S 0.00088 0.00053 0.00151 0.00173 -0.00018 169 20 H 1S -0.00010 -0.00012 -0.00002 0.00036 0.00000 170 2S 0.00085 0.00086 0.00171 0.00187 0.00027 171 21 C 1S 0.33295 -0.18908 0.62114 -0.67369 0.00021 172 2S 0.01649 -0.00913 0.03130 -0.03476 -0.00019 173 2PX 0.00003 -0.00024 0.00013 -0.00007 0.00001 174 2PY 0.00000 -0.00011 -0.00001 -0.00004 -0.00004 175 2PZ -0.00004 -0.00004 0.00004 0.00000 -0.00012 176 3S -0.00190 -0.00387 -0.01065 0.02248 0.00061 177 3PX 0.00072 -0.00217 -0.00120 0.00249 0.00008 178 3PY 0.00015 -0.00027 0.00113 0.00323 -0.00008 179 3PZ 0.00062 -0.00252 -0.00072 0.00168 0.00048 180 4XX -0.00316 0.00173 -0.00556 0.00582 -0.00004 181 4YY -0.00328 0.00174 -0.00582 0.00568 -0.00006 182 4ZZ -0.00317 0.00178 -0.00551 0.00577 -0.00005 183 4XY 0.00015 -0.00013 -0.00003 0.00009 -0.00001 184 4XZ -0.00010 0.00008 -0.00002 0.00006 0.00006 185 4YZ 0.00010 -0.00010 -0.00004 0.00006 -0.00001 186 22 H 1S -0.00011 0.00012 -0.00002 -0.00036 0.00000 187 2S 0.00089 -0.00081 0.00171 -0.00187 0.00027 188 23 H 1S -0.00016 0.00031 -0.00002 -0.00034 -0.00006 189 2S 0.00090 -0.00049 0.00151 -0.00173 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 1 1 C 1S -0.70191 -0.00294 0.00165 -0.08871 0.03707 2 2S -0.03573 0.00415 -0.00296 0.16906 -0.07043 3 2PX -0.00003 0.00144 -0.00133 -0.01605 0.00613 4 2PY 0.00023 -0.00029 -0.00161 -0.02716 0.01550 5 2PZ 0.00036 -0.00254 0.00170 -0.04992 0.00425 6 3S 0.01759 0.00361 0.01367 0.10397 -0.05010 7 3PX -0.00065 0.00197 -0.00431 0.00108 -0.00091 8 3PY -0.00372 -0.00017 -0.00224 -0.00088 0.00415 9 3PZ -0.00320 -0.00006 -0.00852 -0.00060 0.00029 10 4XX 0.00642 0.00005 -0.00048 -0.00768 0.00306 11 4YY 0.00609 -0.00007 0.00037 0.00260 -0.00120 12 4ZZ 0.00631 -0.00005 -0.00004 0.00071 0.00150 13 4XY -0.00003 -0.00002 -0.00006 0.00028 -0.00039 14 4XZ -0.00014 -0.00041 0.00044 0.00506 -0.00238 15 4YZ 0.00012 -0.00004 0.00021 -0.00003 -0.00040 16 2 C 1S 0.01123 -0.00369 0.00443 -0.09083 0.01578 17 2S 0.00050 0.00495 -0.00215 0.16809 -0.03168 18 2PX -0.00004 0.00353 -0.00374 -0.01251 0.01488 19 2PY -0.00006 -0.00138 -0.00038 -0.04686 0.01144 20 2PZ 0.00007 -0.00065 0.00088 0.01570 -0.02441 21 3S -0.00380 0.00912 -0.03131 0.13294 -0.01749 22 3PX -0.00006 -0.00097 -0.00442 -0.00266 0.00133 23 3PY 0.00125 -0.00377 0.01507 -0.01501 0.00021 24 3PZ -0.00118 -0.00259 -0.00052 -0.00456 -0.00949 25 4XX -0.00010 0.00059 -0.00059 -0.00464 0.00179 26 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 27 4ZZ 0.00015 -0.00018 0.00066 -0.00111 -0.00033 28 4XY -0.00007 -0.00016 0.00034 0.00211 -0.00114 29 4XZ 0.00007 -0.00017 0.00015 0.00561 -0.00295 30 4YZ -0.00006 0.00008 0.00008 -0.00242 0.00232 31 3 C 1S -0.01123 -0.00369 -0.00443 -0.09083 0.01578 32 2S -0.00050 0.00495 0.00215 0.16809 -0.03169 33 2PX 0.00004 0.00353 0.00374 -0.01251 0.01488 34 2PY -0.00006 0.00138 -0.00038 0.04686 -0.01144 35 2PZ -0.00007 -0.00065 -0.00088 0.01571 -0.02441 36 3S 0.00380 0.00912 0.03131 0.13294 -0.01750 37 3PX 0.00006 -0.00097 0.00442 -0.00266 0.00133 38 3PY 0.00125 0.00377 0.01507 0.01501 -0.00021 39 3PZ 0.00118 -0.00259 0.00052 -0.00456 -0.00949 40 4XX 0.00010 0.00059 0.00059 -0.00464 0.00179 41 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 42 4ZZ -0.00015 -0.00018 -0.00066 -0.00111 -0.00033 43 4XY -0.00007 0.00016 0.00034 -0.00211 0.00114 44 4XZ -0.00007 -0.00017 -0.00015 0.00561 -0.00295 45 4YZ -0.00006 -0.00008 0.00008 0.00242 -0.00232 46 4 C 1S 0.70236 -0.00294 -0.00165 -0.08871 0.03707 47 2S 0.03575 0.00415 0.00296 0.16906 -0.07043 48 2PX 0.00003 0.00144 0.00133 -0.01605 0.00613 49 2PY 0.00023 0.00029 -0.00161 0.02716 -0.01550 50 2PZ -0.00036 -0.00254 -0.00170 -0.04992 0.00425 51 3S -0.01760 0.00362 -0.01367 0.10397 -0.05011 52 3PX 0.00065 0.00197 0.00431 0.00108 -0.00091 53 3PY -0.00372 0.00017 -0.00224 0.00088 -0.00415 54 3PZ 0.00320 -0.00006 0.00852 -0.00060 0.00029 55 4XX -0.00642 0.00005 0.00048 -0.00768 0.00306 56 4YY -0.00609 -0.00007 -0.00037 0.00260 -0.00120 57 4ZZ -0.00631 -0.00005 0.00004 0.00071 0.00150 58 4XY -0.00003 0.00002 -0.00006 -0.00028 0.00039 59 4XZ 0.00014 -0.00041 -0.00044 0.00506 -0.00238 60 4YZ 0.00012 0.00004 0.00021 0.00003 0.00040 61 5 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01900 62 2S -0.00062 0.00020 0.00139 0.00062 -0.00501 63 6 H 1S -0.00026 0.00064 0.00046 0.03299 -0.01900 64 2S 0.00062 0.00020 -0.00139 0.00062 -0.00501 65 7 C 1S 0.00006 -0.05743 0.04431 -0.03170 -0.12314 66 2S 0.00052 0.10755 -0.08896 0.06284 0.24774 67 2PX 0.00001 0.06129 -0.06200 -0.02212 0.01255 68 2PY 0.00003 -0.00920 -0.04486 -0.01630 -0.06826 69 2PZ 0.00023 0.03820 -0.03871 0.00384 -0.01610 70 3S -0.00406 0.03822 0.01247 0.04074 0.18013 71 3PX -0.00115 -0.00439 0.02156 -0.00502 -0.00711 72 3PY 0.00210 0.00009 -0.02016 -0.00294 -0.00918 73 3PZ -0.00227 -0.00358 0.02659 0.00092 -0.00680 74 4XX 0.00012 0.00486 -0.00752 -0.00209 -0.00923 75 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 76 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 77 4XY -0.00004 0.00222 -0.00624 -0.00032 -0.00028 78 4XZ -0.00006 0.01023 -0.01045 -0.00113 0.00429 79 4YZ 0.00004 0.00061 -0.00294 -0.00116 -0.00268 80 8 H 1S -0.00012 0.01414 -0.01661 0.01902 0.07070 81 2S -0.00109 -0.00285 0.00872 0.00448 0.01233 82 9 C 1S -0.00006 -0.05743 -0.04431 -0.03170 -0.12314 83 2S -0.00052 0.10755 0.08896 0.06284 0.24774 84 2PX -0.00001 0.06129 0.06200 -0.02212 0.01256 85 2PY 0.00003 0.00920 -0.04486 0.01630 0.06826 86 2PZ -0.00023 0.03820 0.03871 0.00384 -0.01610 87 3S 0.00406 0.03822 -0.01247 0.04074 0.18013 88 3PX 0.00116 -0.00439 -0.02156 -0.00502 -0.00711 89 3PY 0.00210 -0.00009 -0.02016 0.00294 0.00918 90 3PZ 0.00227 -0.00358 -0.02659 0.00092 -0.00680 91 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 92 4YY -0.00011 -0.00086 -0.00789 0.00163 0.00708 93 4ZZ -0.00015 -0.00250 0.00020 -0.00119 -0.00869 94 4XY -0.00004 -0.00222 -0.00624 0.00032 0.00028 95 4XZ 0.00006 0.01023 0.01045 -0.00113 0.00429 96 4YZ 0.00004 -0.00061 -0.00294 0.00116 0.00268 97 10 H 1S 0.00012 0.01414 0.01661 0.01902 0.07070 98 2S 0.00109 -0.00285 -0.00872 0.00448 0.01233 99 11 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00415 100 2S 0.00007 0.00234 0.00498 0.00554 -0.00043 101 12 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00415 102 2S -0.00007 0.00234 -0.00498 0.00554 -0.00043 103 13 O 1S 0.00001 -0.13134 0.15220 0.01324 0.01693 104 2S -0.00002 0.28361 -0.33343 -0.02971 -0.03935 105 2PX -0.00008 -0.02314 0.03144 -0.02311 -0.11900 106 2PY -0.00004 -0.08286 0.05774 0.01071 0.03231 107 2PZ 0.00006 -0.00801 0.01350 -0.01013 -0.09005 108 3S 0.00096 0.29344 -0.36296 -0.03455 -0.04634 109 3PX -0.00027 -0.00977 0.02497 -0.01004 -0.05463 110 3PY -0.00017 -0.05276 0.03708 0.00573 0.01502 111 3PZ -0.00034 -0.00259 0.01085 -0.00491 -0.04232 112 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 113 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00545 114 4ZZ 0.00006 -0.00564 0.00501 0.00069 0.00081 115 4XY 0.00002 0.00024 -0.00190 0.00235 0.01130 116 4XZ 0.00001 0.00739 -0.00790 0.00013 0.00348 117 4YZ 0.00004 -0.00179 0.00030 0.00131 0.00885 118 14 C 1S 0.00000 -0.07988 0.00000 0.02197 0.11112 119 2S 0.00000 0.15525 0.00000 -0.04501 -0.23246 120 2PX 0.00000 -0.06176 0.00000 0.00341 -0.00632 121 2PY 0.00006 0.00000 -0.11870 0.00000 0.00000 122 2PZ 0.00000 -0.05191 0.00000 0.00896 -0.00003 123 3S 0.00000 0.02989 0.00000 -0.02630 -0.16736 124 3PX 0.00000 0.01001 0.00000 -0.00120 -0.00993 125 3PY -0.00001 0.00000 -0.00758 0.00000 0.00000 126 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 127 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 128 4YY 0.00000 0.00682 0.00000 -0.00146 -0.00267 129 4ZZ 0.00000 -0.00282 0.00000 0.00069 0.00304 130 4XY -0.00001 0.00000 0.01747 0.00000 0.00000 131 4XZ 0.00000 0.00829 0.00000 -0.00053 0.00389 132 4YZ 0.00004 0.00000 0.01517 0.00000 0.00000 133 15 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 134 2S 0.00000 0.00167 0.00000 -0.00222 -0.01577 135 16 H 1S 0.00000 0.02596 0.00000 -0.00898 -0.07149 136 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 137 17 O 1S -0.00001 -0.13133 -0.15220 0.01324 0.01693 138 2S 0.00002 0.28361 0.33343 -0.02971 -0.03935 139 2PX 0.00008 -0.02314 -0.03144 -0.02311 -0.11900 140 2PY -0.00004 0.08286 0.05774 -0.01071 -0.03230 141 2PZ -0.00006 -0.00800 -0.01350 -0.01013 -0.09005 142 3S -0.00096 0.29344 0.36296 -0.03456 -0.04634 143 3PX 0.00027 -0.00977 -0.02497 -0.01004 -0.05463 144 3PY -0.00018 0.05276 0.03708 -0.00573 -0.01502 145 3PZ 0.00034 -0.00259 -0.01085 -0.00491 -0.04232 146 4XX -0.00012 -0.00076 0.00101 0.00171 0.00425 147 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00545 148 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00081 149 4XY 0.00002 -0.00024 -0.00190 -0.00235 -0.01130 150 4XZ -0.00001 0.00739 0.00790 0.00013 0.00348 151 4YZ 0.00004 0.00179 0.00030 -0.00131 -0.00886 152 18 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01852 153 2S 0.00020 0.00333 -0.00361 0.15921 -0.03373 154 2PX 0.00003 0.00156 -0.00103 0.02865 0.00379 155 2PY 0.00003 -0.00054 -0.00066 -0.02143 0.00553 156 2PZ 0.00010 0.00008 0.00029 0.02454 -0.01102 157 3S -0.00046 -0.00490 0.01868 0.11170 -0.03626 158 3PX 0.00002 -0.00449 0.01015 0.00109 -0.00070 159 3PY 0.00024 -0.00009 -0.00685 -0.00453 -0.00009 160 3PZ -0.00046 -0.00050 0.00078 0.00214 -0.00311 161 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 162 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 163 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 164 4XY 0.00000 -0.00014 -0.00025 0.00002 -0.00013 165 4XZ -0.00004 -0.00009 0.00021 0.00268 -0.00093 166 4YZ 0.00006 0.00006 -0.00010 0.00012 0.00003 167 19 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01255 168 2S 0.00012 -0.00148 0.00271 0.00370 -0.00262 169 20 H 1S -0.00001 0.00104 -0.00151 0.03861 -0.00541 170 2S -0.00028 -0.00006 0.00018 0.00533 0.00195 171 21 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01853 172 2S -0.00020 0.00333 0.00361 0.15921 -0.03374 173 2PX -0.00003 0.00156 0.00103 0.02865 0.00379 174 2PY 0.00003 0.00054 -0.00066 0.02143 -0.00553 175 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01102 176 3S 0.00046 -0.00490 -0.01868 0.11171 -0.03627 177 3PX -0.00002 -0.00449 -0.01015 0.00109 -0.00070 178 3PY 0.00024 0.00010 -0.00685 0.00453 0.00009 179 3PZ 0.00046 -0.00050 -0.00078 0.00214 -0.00311 180 4XX -0.00004 0.00015 0.00007 -0.00066 0.00097 181 4YY -0.00005 0.00036 0.00005 0.00163 -0.00026 182 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 183 4XY 0.00000 0.00014 -0.00025 -0.00002 0.00013 184 4XZ 0.00004 -0.00009 -0.00021 0.00268 -0.00093 185 4YZ 0.00006 -0.00006 -0.00010 -0.00012 -0.00003 186 22 H 1S 0.00001 0.00104 0.00151 0.03861 -0.00541 187 2S 0.00028 -0.00006 -0.00018 0.00533 0.00195 188 23 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01255 189 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00262 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 1 1 C 1S 0.10553 -0.06171 0.01034 0.04824 -0.06796 2 2S -0.20461 0.12334 -0.01947 -0.09710 0.13921 3 2PX -0.01064 -0.01773 0.00486 0.00428 0.01025 4 2PY 0.04991 0.07447 0.00355 -0.06156 0.08811 5 2PZ 0.00654 -0.05552 -0.00774 0.01195 -0.01800 6 3S -0.15030 0.07044 -0.02024 -0.07891 0.10260 7 3PX -0.00682 0.00372 0.00245 -0.00674 0.01059 8 3PY 0.00508 0.02470 -0.00036 -0.01360 0.03382 9 3PZ -0.00492 0.00771 -0.00078 -0.00896 0.01495 10 4XX 0.00941 -0.00361 0.00080 0.00266 -0.00419 11 4YY -0.00471 -0.00601 -0.00045 0.00454 -0.00608 12 4ZZ 0.00314 0.00503 0.00098 -0.00131 0.00267 13 4XY -0.00103 -0.00111 -0.00051 -0.00034 0.00195 14 4XZ -0.00326 0.00521 -0.00098 -0.00349 0.00319 15 4YZ -0.00165 -0.00482 0.00013 -0.00011 -0.00027 16 2 C 1S 0.01103 -0.12389 -0.00154 0.02187 -0.01567 17 2S -0.02083 0.23965 0.00199 -0.04639 0.03171 18 2PX -0.06235 -0.01538 0.01294 -0.01083 0.10250 19 2PY 0.01193 -0.00631 -0.00307 0.00902 -0.00173 20 2PZ -0.08717 0.01704 -0.01468 -0.08070 0.11930 21 3S -0.02213 0.20591 0.00965 -0.03967 0.03919 22 3PX -0.00925 -0.00467 -0.00046 -0.00243 0.02571 23 3PY 0.00872 -0.00102 -0.00441 -0.00063 -0.00182 24 3PZ -0.01460 -0.00514 -0.00539 -0.03027 0.02563 25 4XX 0.00530 -0.00572 -0.00118 0.00420 -0.00584 26 4YY -0.00060 -0.00087 0.00025 -0.00047 0.00066 27 4ZZ -0.00216 -0.00183 0.00006 -0.00126 0.00270 28 4XY 0.00503 0.00279 -0.00153 0.00077 -0.00342 29 4XZ 0.00190 0.00629 -0.00127 -0.00258 -0.00355 30 4YZ 0.00747 -0.00263 0.00131 0.00314 -0.00504 31 3 C 1S 0.01107 0.12389 -0.00154 -0.02187 0.01568 32 2S -0.02090 -0.23964 0.00199 0.04640 -0.03173 33 2PX -0.06235 0.01539 0.01294 0.01083 -0.10251 34 2PY -0.01193 -0.00631 0.00307 0.00902 -0.00172 35 2PZ -0.08717 -0.01702 -0.01468 0.08070 -0.11930 36 3S -0.02218 -0.20591 0.00965 0.03968 -0.03920 37 3PX -0.00925 0.00467 -0.00046 0.00243 -0.02571 38 3PY -0.00872 -0.00101 0.00441 -0.00064 -0.00182 39 3PZ -0.01459 0.00514 -0.00539 0.03027 -0.02563 40 4XX 0.00530 0.00572 -0.00118 -0.00420 0.00584 41 4YY -0.00060 0.00087 0.00025 0.00047 -0.00066 42 4ZZ -0.00216 0.00183 0.00006 0.00126 -0.00270 43 4XY -0.00503 0.00279 0.00153 0.00077 -0.00342 44 4XZ 0.00190 -0.00629 -0.00127 0.00258 0.00355 45 4YZ -0.00747 -0.00263 -0.00131 0.00314 -0.00504 46 4 C 1S 0.10554 0.06168 0.01034 -0.04824 0.06795 47 2S -0.20464 -0.12328 -0.01947 0.09709 -0.13920 48 2PX -0.01064 0.01774 0.00486 -0.00428 -0.01024 49 2PY -0.04989 0.07449 -0.00356 -0.06156 0.08812 50 2PZ 0.00655 0.05552 -0.00775 -0.01195 0.01802 51 3S -0.15032 -0.07040 -0.02024 0.07890 -0.10259 52 3PX -0.00682 -0.00372 0.00245 0.00674 -0.01059 53 3PY -0.00508 0.02471 0.00036 -0.01360 0.03383 54 3PZ -0.00492 -0.00771 -0.00078 0.00896 -0.01495 55 4XX 0.00941 0.00361 0.00080 -0.00265 0.00419 56 4YY -0.00471 0.00601 -0.00045 -0.00454 0.00608 57 4ZZ 0.00313 -0.00503 0.00098 0.00131 -0.00267 58 4XY 0.00103 -0.00111 0.00051 -0.00034 0.00195 59 4XZ -0.00326 -0.00521 -0.00098 0.00349 -0.00319 60 4YZ 0.00165 -0.00482 -0.00013 -0.00011 -0.00027 61 5 H 1S -0.05941 0.03578 -0.00812 -0.04630 0.06834 62 2S -0.01145 0.00167 -0.00219 -0.01676 0.02105 63 6 H 1S -0.05942 -0.03576 -0.00812 0.04630 -0.06834 64 2S -0.01145 -0.00166 -0.00219 0.01676 -0.02104 65 7 C 1S 0.00787 -0.01808 -0.06630 -0.09271 -0.03785 66 2S -0.01548 0.03201 0.13478 0.19120 0.07546 67 2PX -0.00462 -0.01891 -0.09373 0.01223 0.00843 68 2PY 0.00594 0.02244 -0.14822 0.13000 0.05220 69 2PZ -0.00980 0.00173 -0.06802 -0.03334 -0.00089 70 3S -0.01418 0.05258 0.12274 0.18542 0.09419 71 3PX -0.00315 -0.00483 -0.02770 -0.01285 0.00879 72 3PY 0.00036 -0.00636 -0.02745 0.02764 0.00638 73 3PZ -0.00365 0.01075 -0.01666 -0.01605 0.00817 74 4XX 0.00173 -0.00071 -0.01365 -0.00237 -0.00167 75 4YY -0.00035 -0.00132 0.00686 -0.00489 -0.00206 76 4ZZ -0.00055 -0.00018 -0.00461 -0.00201 0.00029 77 4XY -0.00026 -0.00183 -0.00814 0.00165 0.00135 78 4XZ 0.00015 -0.00090 -0.00554 0.00671 0.00252 79 4YZ 0.00008 -0.00053 -0.00645 -0.00632 -0.00120 80 8 H 1S 0.00055 0.02208 0.04587 0.12543 0.04333 81 2S 0.00316 0.01247 0.01229 0.05474 0.01742 82 9 C 1S 0.00787 0.01808 -0.06630 0.09271 0.03785 83 2S -0.01549 -0.03202 0.13479 -0.19120 -0.07545 84 2PX -0.00462 0.01891 -0.09372 -0.01224 -0.00843 85 2PY -0.00593 0.02244 0.14822 0.13000 0.05221 86 2PZ -0.00980 -0.00172 -0.06802 0.03335 0.00088 87 3S -0.01420 -0.05258 0.12275 -0.18542 -0.09419 88 3PX -0.00315 0.00483 -0.02770 0.01284 -0.00879 89 3PY -0.00036 -0.00636 0.02745 0.02764 0.00638 90 3PZ -0.00365 -0.01074 -0.01666 0.01605 -0.00817 91 4XX 0.00173 0.00071 -0.01365 0.00237 0.00166 92 4YY -0.00035 0.00132 0.00686 0.00489 0.00206 93 4ZZ -0.00055 0.00018 -0.00460 0.00201 -0.00029 94 4XY 0.00026 -0.00183 0.00814 0.00165 0.00135 95 4XZ 0.00015 0.00090 -0.00554 -0.00671 -0.00252 96 4YZ -0.00008 -0.00053 0.00645 -0.00632 -0.00120 97 10 H 1S 0.00054 -0.02209 0.04587 -0.12542 -0.04332 98 2S 0.00315 -0.01248 0.01229 -0.05473 -0.01742 99 11 H 1S -0.00344 -0.07740 0.00101 0.00900 -0.01360 100 2S -0.00312 -0.01772 -0.00197 0.00002 -0.00605 101 12 H 1S -0.00342 0.07740 0.00101 -0.00899 0.01359 102 2S -0.00311 0.01772 -0.00197 -0.00002 0.00605 103 13 O 1S -0.00350 0.01161 0.07012 0.02670 0.01413 104 2S 0.00730 -0.02484 -0.16308 -0.06197 -0.03044 105 2PX 0.01768 -0.02078 0.08186 -0.16455 -0.08247 106 2PY -0.00470 0.00889 -0.08443 0.04593 0.02255 107 2PZ 0.00460 -0.00724 0.06412 -0.13012 -0.05180 108 3S 0.01258 -0.03961 -0.21685 -0.08259 -0.05537 109 3PX 0.00718 -0.00634 0.03377 -0.07828 -0.03590 110 3PY -0.00313 0.00633 -0.04633 0.02005 0.01262 111 3PZ 0.00074 -0.00308 0.02670 -0.06359 -0.02140 112 4XX -0.00090 0.00178 -0.00005 0.00573 0.00337 113 4YY 0.00045 0.00016 0.00991 -0.00312 -0.00073 114 4ZZ -0.00048 0.00122 0.00072 0.00228 0.00165 115 4XY -0.00150 0.00063 -0.00257 0.00660 0.00300 116 4XZ 0.00034 0.00008 0.00063 0.00469 0.00110 117 4YZ -0.00049 0.00044 -0.00298 0.00546 0.00214 118 14 C 1S -0.01309 0.00000 -0.12950 0.00000 0.00000 119 2S 0.02702 0.00000 0.27383 0.00000 0.00000 120 2PX 0.00469 0.00000 0.06928 0.00000 0.00000 121 2PY 0.00000 -0.02459 0.00000 -0.17899 -0.08463 122 2PZ -0.00582 0.00000 0.05819 0.00000 0.00000 123 3S 0.02159 0.00000 0.25665 0.00000 0.00000 124 3PX 0.00237 0.00000 0.02511 0.00000 0.00000 125 3PY 0.00000 -0.00366 0.00000 -0.04775 -0.02282 126 3PZ -0.00030 0.00000 0.02433 0.00000 0.00000 127 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 128 4YY 0.00044 0.00000 -0.01351 0.00000 0.00000 129 4ZZ -0.00045 0.00000 0.00235 0.00000 0.00000 130 4XY 0.00000 0.00195 0.00000 0.01223 0.00528 131 4XZ 0.00005 0.00000 -0.00742 0.00000 0.00000 132 4YZ 0.00000 0.00245 0.00000 0.01122 0.00582 133 15 H 1S 0.01047 0.00000 0.12088 0.00000 0.00000 134 2S 0.00246 0.00000 0.03935 0.00000 0.00000 135 16 H 1S 0.00416 0.00000 0.11929 0.00000 0.00000 136 2S -0.00162 0.00000 0.03569 0.00000 0.00000 137 17 O 1S -0.00350 -0.01161 0.07012 -0.02670 -0.01412 138 2S 0.00731 0.02484 -0.16308 0.06197 0.03044 139 2PX 0.01768 0.02078 0.08186 0.16455 0.08247 140 2PY 0.00470 0.00889 0.08443 0.04592 0.02256 141 2PZ 0.00460 0.00724 0.06411 0.13012 0.05180 142 3S 0.01259 0.03961 -0.21686 0.08258 0.05536 143 3PX 0.00718 0.00634 0.03377 0.07828 0.03590 144 3PY 0.00314 0.00633 0.04633 0.02005 0.01262 145 3PZ 0.00075 0.00308 0.02670 0.06359 0.02140 146 4XX -0.00090 -0.00178 -0.00005 -0.00573 -0.00337 147 4YY 0.00045 -0.00016 0.00991 0.00312 0.00074 148 4ZZ -0.00048 -0.00122 0.00072 -0.00228 -0.00165 149 4XY 0.00150 0.00063 0.00257 0.00660 0.00300 150 4XZ 0.00034 -0.00008 0.00063 -0.00469 -0.00110 151 4YZ 0.00049 0.00044 0.00298 0.00546 0.00214 152 18 C 1S -0.11108 -0.06731 0.01410 -0.02053 0.09669 153 2S 0.21367 0.13043 -0.02735 0.04292 -0.19511 154 2PX -0.01410 0.03466 0.02025 0.00102 0.01591 155 2PY -0.04116 0.06601 0.00623 0.02140 -0.09909 156 2PZ -0.01702 0.02929 -0.00556 -0.01891 0.01437 157 3S 0.18816 0.10649 -0.03260 0.03207 -0.19523 158 3PX -0.00266 0.00148 0.00843 -0.00197 0.00846 159 3PY -0.00643 0.01460 -0.00034 0.00737 -0.04106 160 3PZ -0.00656 0.00422 -0.00397 -0.00843 0.01203 161 4XX -0.00342 0.00307 0.00112 0.00028 -0.00158 162 4YY 0.00371 -0.00773 -0.00071 -0.00241 0.01101 163 4ZZ -0.00247 0.00273 -0.00004 0.00013 -0.00307 164 4XY -0.00109 0.00285 0.00008 -0.00008 0.00197 165 4XZ -0.00290 0.00353 0.00016 -0.00192 0.00318 166 4YZ -0.00099 0.00234 0.00004 -0.00167 0.00179 167 19 H 1S 0.06642 0.04251 -0.01692 0.01526 -0.09012 168 2S 0.01590 0.00793 -0.00462 0.00609 -0.03391 169 20 H 1S 0.07052 0.04259 -0.00508 0.02930 -0.09346 170 2S 0.01619 0.01032 0.00163 0.01498 -0.03362 171 21 C 1S -0.11106 0.06734 0.01410 0.02053 -0.09670 172 2S 0.21364 -0.13049 -0.02735 -0.04292 0.19512 173 2PX -0.01411 -0.03465 0.02025 -0.00101 -0.01592 174 2PY 0.04118 0.06600 -0.00623 0.02140 -0.09908 175 2PZ -0.01703 -0.02929 -0.00556 0.01891 -0.01437 176 3S 0.18813 -0.10654 -0.03260 -0.03207 0.19524 177 3PX -0.00266 -0.00148 0.00843 0.00198 -0.00847 178 3PY 0.00644 0.01460 0.00034 0.00737 -0.04106 179 3PZ -0.00656 -0.00422 -0.00397 0.00843 -0.01203 180 4XX -0.00342 -0.00307 0.00112 -0.00028 0.00158 181 4YY 0.00371 0.00773 -0.00071 0.00241 -0.01101 182 4ZZ -0.00247 -0.00273 -0.00004 -0.00013 0.00307 183 4XY 0.00109 0.00285 -0.00008 -0.00008 0.00197 184 4XZ -0.00290 -0.00353 0.00016 0.00192 -0.00318 185 4YZ 0.00099 0.00234 -0.00004 -0.00167 0.00179 186 22 H 1S 0.07051 -0.04261 -0.00508 -0.02930 0.09346 187 2S 0.01619 -0.01033 0.00163 -0.01498 0.03362 188 23 H 1S 0.06641 -0.04252 -0.01692 -0.01526 0.09013 189 2S 0.01590 -0.00794 -0.00462 -0.00609 0.03391 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 1 1 C 1S 0.05797 -0.01554 0.00274 0.00827 -0.06579 2 2S -0.11656 0.03215 -0.00938 -0.01913 0.13529 3 2PX -0.04263 0.03775 0.08452 -0.03664 0.03242 4 2PY 0.12821 -0.00392 0.06794 -0.10163 0.07793 5 2PZ -0.11155 0.08341 0.09291 -0.11881 0.07786 6 3S -0.10278 0.03802 0.01266 -0.02413 0.13954 7 3PX -0.01500 0.00979 0.03362 -0.00619 0.01810 8 3PY 0.02925 0.00215 0.01819 -0.03163 0.02316 9 3PZ -0.03502 0.02528 0.02071 -0.04227 0.04096 10 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00194 11 4YY -0.00373 0.00210 0.00036 -0.00249 -0.00851 12 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 13 4XY -0.00237 0.00095 -0.00052 -0.00023 0.00445 14 4XZ -0.00101 0.00124 -0.00110 -0.00297 0.00543 15 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01038 16 2 C 1S -0.10084 0.01478 0.00149 0.01448 0.05958 17 2S 0.20307 -0.03035 0.00005 -0.03195 -0.12315 18 2PX 0.00695 0.01880 0.04346 0.00764 -0.01704 19 2PY 0.07470 0.05316 0.11727 -0.15964 -0.11550 20 2PZ -0.01074 -0.02554 -0.03139 -0.01355 0.08142 21 3S 0.19215 -0.03256 -0.01026 -0.03562 -0.13626 22 3PX 0.00494 0.01289 0.01390 0.00788 -0.00493 23 3PY 0.03144 0.02554 0.05356 -0.06695 -0.04920 24 3PZ -0.01442 -0.01072 -0.00864 -0.00704 0.04452 25 4XX -0.00773 0.00093 0.00263 0.00157 0.00705 26 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01073 27 4ZZ -0.00788 0.00349 0.00126 -0.00034 0.01048 28 4XY 0.00199 0.00023 -0.00135 -0.00079 -0.00222 29 4XZ -0.00064 -0.00133 0.00071 -0.00196 0.00448 30 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00051 31 3 C 1S -0.10084 0.01478 0.00148 0.01448 -0.05958 32 2S 0.20306 -0.03035 0.00005 -0.03195 0.12315 33 2PX 0.00694 0.01880 0.04346 0.00764 0.01705 34 2PY -0.07470 -0.05317 -0.11727 0.15964 -0.11549 35 2PZ -0.01076 -0.02554 -0.03140 -0.01355 -0.08143 36 3S 0.19215 -0.03256 -0.01025 -0.03562 0.13627 37 3PX 0.00494 0.01289 0.01390 0.00788 0.00493 38 3PY -0.03144 -0.02554 -0.05356 0.06695 -0.04920 39 3PZ -0.01442 -0.01072 -0.00864 -0.00704 -0.04452 40 4XX -0.00773 0.00093 0.00263 0.00157 -0.00706 41 4YY 0.00375 -0.00044 0.00159 -0.00182 0.01073 42 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 43 4XY -0.00199 -0.00023 0.00135 0.00079 -0.00222 44 4XZ -0.00064 -0.00133 0.00071 -0.00196 -0.00448 45 4YZ 0.00010 -0.00026 -0.00222 0.00023 -0.00051 46 4 C 1S 0.05798 -0.01554 0.00274 0.00827 0.06579 47 2S -0.11658 0.03214 -0.00938 -0.01913 -0.13529 48 2PX -0.04263 0.03775 0.08452 -0.03664 -0.03242 49 2PY -0.12819 0.00392 -0.06794 0.10163 0.07794 50 2PZ -0.11155 0.08341 0.09291 -0.11881 -0.07786 51 3S -0.10280 0.03801 0.01265 -0.02413 -0.13955 52 3PX -0.01500 0.00979 0.03362 -0.00619 -0.01810 53 3PY -0.02924 -0.00215 -0.01819 0.03163 0.02316 54 3PZ -0.03503 0.02528 0.02071 -0.04227 -0.04096 55 4XX 0.00365 -0.00094 0.00181 -0.00034 0.00194 56 4YY -0.00373 0.00210 0.00036 -0.00249 0.00851 57 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 58 4XY 0.00238 -0.00095 0.00052 0.00023 0.00445 59 4XZ -0.00101 0.00124 -0.00110 -0.00297 -0.00543 60 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 61 5 H 1S -0.06370 0.05188 0.06973 -0.08866 0.12722 62 2S -0.02603 0.03154 0.05309 -0.05636 0.07665 63 6 H 1S -0.06371 0.05187 0.06973 -0.08866 -0.12722 64 2S -0.02603 0.03154 0.05309 -0.05636 -0.07665 65 7 C 1S 0.01425 -0.00752 -0.00058 0.00062 0.00021 66 2S -0.03227 0.01494 0.00056 -0.00256 0.00238 67 2PX -0.03176 -0.06645 -0.01489 -0.06688 0.07016 68 2PY 0.06714 0.21353 -0.00508 0.09023 -0.00502 69 2PZ 0.01057 -0.13987 0.08133 0.02596 0.03216 70 3S -0.01596 0.03244 0.00186 0.00829 -0.00582 71 3PX -0.00835 -0.01847 -0.01652 -0.02942 0.02368 72 3PY 0.02032 0.06541 0.00047 0.02694 -0.00679 73 3PZ 0.00770 -0.04778 0.03632 0.01621 0.00014 74 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00270 75 4YY -0.00129 0.00173 -0.00025 -0.00057 -0.00206 76 4ZZ 0.00221 0.00367 0.00424 0.00577 -0.00114 77 4XY 0.00077 0.00427 -0.00020 0.00602 0.00764 78 4XZ -0.00176 -0.00082 0.00353 0.00041 0.00402 79 4YZ 0.00105 -0.00032 0.00054 -0.00056 0.00346 80 8 H 1S 0.01068 0.13664 -0.02288 0.02963 -0.03263 81 2S 0.00681 0.08715 -0.01007 0.01980 -0.02624 82 9 C 1S 0.01424 -0.00752 -0.00058 0.00062 -0.00020 83 2S -0.03227 0.01495 0.00056 -0.00256 -0.00239 84 2PX -0.03177 -0.06646 -0.01489 -0.06689 -0.07017 85 2PY -0.06714 -0.21352 0.00508 -0.09023 -0.00501 86 2PZ 0.01057 -0.13987 0.08133 0.02596 -0.03216 87 3S -0.01596 0.03244 0.00185 0.00830 0.00581 88 3PX -0.00835 -0.01847 -0.01652 -0.02942 -0.02369 89 3PY -0.02032 -0.06541 -0.00048 -0.02694 -0.00679 90 3PZ 0.00770 -0.04778 0.03632 0.01621 -0.00014 91 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00270 92 4YY -0.00129 0.00173 -0.00025 -0.00057 0.00206 93 4ZZ 0.00221 0.00367 0.00424 0.00577 0.00114 94 4XY -0.00077 -0.00427 0.00020 -0.00602 0.00764 95 4XZ -0.00176 -0.00082 0.00353 0.00041 -0.00402 96 4YZ -0.00105 0.00032 -0.00054 0.00056 0.00346 97 10 H 1S 0.01068 0.13664 -0.02288 0.02963 0.03263 98 2S 0.00681 0.08715 -0.01007 0.01980 0.02624 99 11 H 1S 0.11535 0.01765 0.06364 -0.09378 0.12919 100 2S 0.04954 0.01343 0.03824 -0.05357 0.07944 101 12 H 1S 0.11535 0.01765 0.06364 -0.09378 -0.12919 102 2S 0.04954 0.01343 0.03824 -0.05357 -0.07944 103 13 O 1S -0.00910 -0.02370 0.00788 -0.01537 -0.00295 104 2S 0.02235 0.05359 -0.01824 0.03494 0.00590 105 2PX 0.00498 0.03447 -0.12101 -0.07572 -0.08970 106 2PY 0.03240 0.16775 -0.00887 0.10478 0.01373 107 2PZ 0.01347 -0.03768 0.12120 0.08965 -0.07406 108 3S 0.02508 0.08001 -0.02701 0.05576 0.01806 109 3PX 0.00598 0.02331 -0.06985 -0.04060 -0.04836 110 3PY 0.01912 0.09919 -0.00621 0.06273 0.00506 111 3PZ 0.00840 -0.01773 0.07188 0.05364 -0.03808 112 4XX 0.00178 0.00587 0.00008 0.00377 0.00002 113 4YY -0.00224 -0.01439 0.00050 -0.00898 -0.00144 114 4ZZ 0.00080 0.00654 0.00041 0.00320 -0.00047 115 4XY -0.00266 -0.01005 0.00846 0.00177 0.00392 116 4XZ -0.00017 0.00429 -0.00159 0.00085 0.00043 117 4YZ -0.00191 -0.00204 -0.00855 -0.00892 0.00299 118 14 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00000 119 2S 0.00688 0.03056 0.00819 0.00534 0.00000 120 2PX 0.01751 0.17233 -0.18737 -0.05807 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 -0.09390 122 2PZ 0.00908 0.06480 0.23449 0.22769 -0.00001 123 3S 0.00801 0.04200 0.00934 0.01712 0.00000 124 3PX 0.00771 0.06176 -0.07729 -0.02621 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 -0.03691 126 3PZ 0.00498 0.01473 0.09335 0.09503 0.00000 127 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 128 4YY 0.00124 -0.00232 -0.00261 -0.00088 0.00000 129 4ZZ -0.00087 0.00140 0.00632 0.00483 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00379 131 4XZ -0.00201 -0.01309 0.00081 -0.00637 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 133 15 H 1S 0.00833 0.08403 -0.12207 -0.06047 0.00000 134 2S 0.00400 0.05242 -0.07694 -0.03502 0.00000 135 16 H 1S 0.00218 0.03450 0.13882 0.12171 -0.00001 136 2S -0.00302 0.03206 0.08836 0.07173 0.00000 137 17 O 1S -0.00910 -0.02370 0.00788 -0.01537 0.00295 138 2S 0.02235 0.05359 -0.01824 0.03494 -0.00590 139 2PX 0.00498 0.03446 -0.12100 -0.07572 0.08971 140 2PY -0.03240 -0.16775 0.00887 -0.10479 0.01374 141 2PZ 0.01347 -0.03768 0.12120 0.08965 0.07406 142 3S 0.02508 0.08001 -0.02701 0.05576 -0.01806 143 3PX 0.00598 0.02331 -0.06985 -0.04060 0.04837 144 3PY -0.01912 -0.09919 0.00621 -0.06273 0.00506 145 3PZ 0.00840 -0.01773 0.07188 0.05364 0.03808 146 4XX 0.00178 0.00588 0.00008 0.00377 -0.00002 147 4YY -0.00224 -0.01439 0.00050 -0.00898 0.00144 148 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 149 4XY 0.00266 0.01005 -0.00846 -0.00177 0.00392 150 4XZ -0.00017 0.00429 -0.00159 0.00085 -0.00043 151 4YZ 0.00191 0.00204 0.00855 0.00892 0.00299 152 18 C 1S 0.04078 -0.00132 -0.00371 0.00094 -0.04752 153 2S -0.08217 0.00166 0.00771 -0.00124 0.09587 154 2PX 0.08679 -0.01022 -0.03341 0.07376 -0.09894 155 2PY 0.08147 0.01674 0.04448 -0.08225 0.03686 156 2PZ 0.06085 -0.06234 -0.08605 0.03155 -0.04205 157 3S -0.08332 0.00639 0.01512 -0.00531 0.13168 158 3PX 0.02813 0.00113 -0.01188 0.02915 -0.04123 159 3PY 0.02396 0.00561 0.01903 -0.03288 0.01689 160 3PZ 0.02051 -0.01965 -0.03447 0.01357 -0.01841 161 4XX 0.00420 -0.00095 -0.00010 -0.00091 0.00007 162 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 163 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 164 4XY 0.00386 0.00090 0.00169 -0.00253 -0.00888 165 4XZ 0.00644 -0.00252 -0.00335 0.00360 -0.00539 166 4YZ 0.00308 -0.00006 0.00063 -0.00210 -0.00431 167 19 H 1S -0.04408 -0.00259 0.01111 -0.04433 0.08904 168 2S -0.02028 0.00024 0.00756 -0.03148 0.05326 169 20 H 1S -0.04238 0.03728 0.05308 -0.02912 0.06874 170 2S -0.01979 0.03029 0.03422 -0.01948 0.03780 171 21 C 1S 0.04077 -0.00132 -0.00371 0.00094 0.04752 172 2S -0.08215 0.00166 0.00771 -0.00125 -0.09587 173 2PX 0.08679 -0.01022 -0.03341 0.07376 0.09897 174 2PY -0.08148 -0.01674 -0.04448 0.08225 0.03686 175 2PZ 0.06084 -0.06234 -0.08605 0.03156 0.04203 176 3S -0.08330 0.00638 0.01512 -0.00531 -0.13168 177 3PX 0.02813 0.00113 -0.01188 0.02915 0.04124 178 3PY -0.02397 -0.00561 -0.01903 0.03288 0.01689 179 3PZ 0.02051 -0.01965 -0.03447 0.01357 0.01840 180 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00007 181 4YY -0.00234 0.00000 0.00068 -0.00016 0.00788 182 4ZZ 0.00096 0.00153 0.00224 -0.00221 -0.00398 183 4XY -0.00386 -0.00090 -0.00169 0.00254 -0.00888 184 4XZ 0.00644 -0.00252 -0.00335 0.00360 0.00539 185 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 186 22 H 1S -0.04236 0.03728 0.05308 -0.02913 -0.06873 187 2S -0.01979 0.03029 0.03422 -0.01948 -0.03780 188 23 H 1S -0.04407 -0.00259 0.01110 -0.04433 -0.08905 189 2S -0.02028 0.00024 0.00756 -0.03148 -0.05327 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 1 1 C 1S -0.00351 -0.02462 -0.00015 -0.00462 0.00841 2 2S 0.00906 0.05100 0.00164 0.00876 -0.02267 3 2PX 0.03961 0.03566 0.02038 -0.01749 0.09655 4 2PY -0.05635 0.03079 0.03462 0.17677 0.01490 5 2PZ 0.01225 0.05809 -0.07101 -0.16060 0.17360 6 3S 0.00571 0.07289 -0.00355 0.01649 -0.03053 7 3PX 0.01875 0.00452 0.01335 -0.00173 0.02876 8 3PY -0.01492 0.01740 0.01335 0.06448 0.03419 9 3PZ 0.00468 0.00740 -0.02522 -0.06295 0.02988 10 4XX -0.00234 -0.00114 -0.00161 -0.00236 -0.00042 11 4YY 0.00099 -0.00238 -0.00054 -0.00271 0.00839 12 4ZZ 0.00089 0.00139 0.00171 0.00324 -0.00302 13 4XY -0.00019 0.00362 -0.00085 -0.00053 0.00672 14 4XZ -0.00186 0.00210 -0.00280 -0.00193 -0.00159 15 4YZ 0.00151 0.00592 -0.00015 -0.00164 0.01003 16 2 C 1S -0.00146 0.02773 -0.00134 0.00250 0.02560 17 2S 0.00074 -0.05676 0.00184 -0.00400 -0.06154 18 2PX 0.03661 0.03204 0.08590 0.15853 0.06342 19 2PY -0.01719 -0.02663 -0.00837 -0.01859 0.27224 20 2PZ -0.08431 -0.00721 0.04122 0.20379 -0.07387 21 3S 0.01221 -0.08794 0.00874 -0.01959 -0.08028 22 3PX 0.01717 0.01041 0.03184 0.05694 0.02257 23 3PY -0.01481 0.00013 -0.01121 0.00159 0.07581 24 3PZ -0.03527 -0.01836 0.01019 0.06741 -0.03260 25 4XX -0.00484 0.00072 -0.00147 -0.00309 -0.00229 26 4YY 0.00155 -0.00362 0.00053 -0.00209 0.01246 27 4ZZ 0.00330 0.00675 0.00119 0.00467 -0.00253 28 4XY -0.00220 -0.00125 -0.00282 -0.00436 0.00026 29 4XZ 0.00178 -0.00084 0.00120 -0.00173 -0.00052 30 4YZ 0.00279 0.00099 -0.00068 -0.00338 0.00213 31 3 C 1S -0.00145 -0.02773 -0.00133 0.00250 -0.02560 32 2S 0.00072 0.05676 0.00183 -0.00400 0.06154 33 2PX 0.03660 -0.03204 0.08590 0.15854 -0.06341 34 2PY 0.01720 -0.02663 0.00836 0.01859 0.27224 35 2PZ -0.08430 0.00721 0.04121 0.20378 0.07388 36 3S 0.01219 0.08794 0.00873 -0.01959 0.08028 37 3PX 0.01716 -0.01041 0.03184 0.05694 -0.02257 38 3PY 0.01482 0.00013 0.01121 -0.00159 0.07581 39 3PZ -0.03526 0.01836 0.01019 0.06741 0.03261 40 4XX -0.00484 -0.00072 -0.00147 -0.00309 0.00229 41 4YY 0.00154 0.00362 0.00053 -0.00209 -0.01246 42 4ZZ 0.00330 -0.00675 0.00119 0.00467 0.00253 43 4XY 0.00220 -0.00125 0.00282 0.00436 0.00026 44 4XZ 0.00178 0.00084 0.00120 -0.00173 0.00052 45 4YZ -0.00279 0.00099 0.00068 0.00338 0.00213 46 4 C 1S -0.00351 0.02462 -0.00015 -0.00462 -0.00841 47 2S 0.00907 -0.05100 0.00164 0.00876 0.02267 48 2PX 0.03961 -0.03566 0.02038 -0.01749 -0.09655 49 2PY 0.05634 0.03079 -0.03462 -0.17676 0.01487 50 2PZ 0.01226 -0.05810 -0.07100 -0.16060 -0.17360 51 3S 0.00573 -0.07289 -0.00355 0.01649 0.03053 52 3PX 0.01875 -0.00452 0.01335 -0.00173 -0.02876 53 3PY 0.01492 0.01740 -0.01335 -0.06448 0.03419 54 3PZ 0.00469 -0.00740 -0.02522 -0.06295 -0.02987 55 4XX -0.00235 0.00114 -0.00161 -0.00236 0.00042 56 4YY 0.00099 0.00238 -0.00054 -0.00271 -0.00839 57 4ZZ 0.00089 -0.00139 0.00171 0.00324 0.00302 58 4XY 0.00019 0.00362 0.00085 0.00053 0.00672 59 4XZ -0.00186 -0.00210 -0.00280 -0.00193 0.00159 60 4YZ -0.00151 0.00592 0.00015 0.00164 0.01002 61 5 H 1S 0.00170 0.07066 -0.01673 -0.02075 0.10562 62 2S -0.00280 0.05493 -0.01635 -0.01925 0.10276 63 6 H 1S 0.00172 -0.07066 -0.01672 -0.02075 -0.10561 64 2S -0.00279 -0.05494 -0.01635 -0.01924 -0.10276 65 7 C 1S 0.01789 -0.03384 -0.00131 -0.00311 0.01514 66 2S -0.04099 0.06694 0.00458 0.00222 -0.02381 67 2PX -0.08186 -0.14997 0.11137 -0.08813 0.02017 68 2PY -0.03006 0.06199 0.00849 -0.03312 -0.01386 69 2PZ 0.00876 -0.16949 0.16966 -0.05355 0.03262 70 3S -0.04767 0.11259 0.00818 0.01795 -0.10324 71 3PX -0.03789 -0.05295 0.03818 -0.03158 0.00158 72 3PY -0.01776 -0.00313 0.00487 -0.00918 0.03329 73 3PZ 0.00608 -0.05072 0.06993 -0.01701 0.00053 74 4XX 0.00349 -0.01110 0.00550 -0.00705 0.00069 75 4YY -0.00131 0.00355 -0.00269 0.00222 0.00191 76 4ZZ 0.00073 0.00321 -0.00417 0.00338 -0.00015 77 4XY -0.00173 -0.01582 0.00605 -0.00047 0.00145 78 4XZ -0.00274 -0.00481 0.00129 -0.00341 0.00086 79 4YZ -0.00163 -0.01902 0.00419 -0.00103 0.00519 80 8 H 1S -0.01173 0.16942 -0.08625 0.02650 -0.03444 81 2S 0.00543 0.13586 -0.06732 0.01687 -0.02578 82 9 C 1S 0.01789 0.03384 -0.00131 -0.00311 -0.01514 83 2S -0.04099 -0.06694 0.00458 0.00222 0.02381 84 2PX -0.08185 0.14997 0.11138 -0.08813 -0.02017 85 2PY 0.03006 0.06198 -0.00850 0.03313 -0.01385 86 2PZ 0.00876 0.16948 0.16967 -0.05354 -0.03261 87 3S -0.04768 -0.11259 0.00817 0.01795 0.10324 88 3PX -0.03789 0.05296 0.03818 -0.03158 -0.00158 89 3PY 0.01776 -0.00313 -0.00487 0.00918 0.03329 90 3PZ 0.00608 0.05072 0.06993 -0.01701 -0.00053 91 4XX 0.00349 0.01110 0.00550 -0.00705 -0.00069 92 4YY -0.00131 -0.00355 -0.00269 0.00222 -0.00191 93 4ZZ 0.00073 -0.00321 -0.00417 0.00338 0.00015 94 4XY 0.00173 -0.01582 -0.00605 0.00047 0.00145 95 4XZ -0.00274 0.00481 0.00129 -0.00341 -0.00086 96 4YZ 0.00163 -0.01902 -0.00419 0.00103 0.00519 97 10 H 1S -0.01173 -0.16942 -0.08626 0.02649 0.03443 98 2S 0.00542 -0.13586 -0.06733 0.01687 0.02578 99 11 H 1S -0.00087 0.03960 0.00070 -0.01337 -0.15345 100 2S -0.00027 0.02768 0.00352 -0.01279 -0.15452 101 12 H 1S -0.00086 -0.03960 0.00070 -0.01337 0.15345 102 2S -0.00026 -0.02768 0.00352 -0.01279 0.15451 103 13 O 1S -0.01284 0.01396 0.01825 -0.01359 -0.00468 104 2S 0.02808 -0.03184 -0.04015 0.02822 0.00708 105 2PX 0.10183 0.21107 -0.17361 0.09718 -0.03998 106 2PY -0.04061 -0.03148 0.04007 0.03060 0.03185 107 2PZ 0.05619 0.12280 -0.13499 0.08740 0.00544 108 3S 0.05903 -0.06578 -0.08278 0.06084 0.03295 109 3PX 0.05329 0.11033 -0.09396 0.05456 -0.02865 110 3PY -0.02217 -0.01000 0.02090 0.02382 0.01622 111 3PZ 0.02694 0.05924 -0.07567 0.05389 0.00575 112 4XX -0.00335 -0.00029 0.00907 -0.00183 -0.00038 113 4YY 0.00300 0.00177 -0.00358 -0.00247 -0.00235 114 4ZZ -0.00416 0.00364 -0.00038 -0.00113 -0.00172 115 4XY -0.00359 -0.00866 0.00565 -0.00419 0.00130 116 4XZ -0.00331 0.00153 0.00194 -0.00207 -0.00115 117 4YZ -0.00106 -0.00500 0.00651 -0.00349 0.00008 118 14 C 1S 0.01966 0.00000 -0.01811 0.01217 0.00000 119 2S -0.04225 0.00000 0.03669 -0.02627 0.00000 120 2PX -0.07536 0.00000 0.28436 -0.05814 0.00001 121 2PY 0.00001 0.19995 0.00000 0.00000 -0.03948 122 2PZ -0.16649 0.00000 0.04897 -0.06074 0.00000 123 3S -0.05165 0.00000 0.04848 -0.02784 0.00000 124 3PX -0.03061 0.00000 0.10743 -0.02133 0.00000 125 3PY 0.00000 0.09470 0.00000 0.00000 -0.01171 126 3PZ -0.06492 0.00000 0.02258 -0.01975 0.00000 127 4XX -0.00340 0.00000 0.01997 -0.00619 0.00000 128 4YY 0.01564 0.00000 -0.02649 0.01445 0.00000 129 4ZZ -0.01033 0.00000 0.00577 -0.00731 0.00000 130 4XY 0.00000 -0.00634 0.00000 0.00000 0.00102 131 4XZ 0.00552 0.00000 -0.00845 0.00037 0.00000 132 4YZ 0.00000 -0.00861 0.00000 0.00000 0.00335 133 15 H 1S -0.03727 0.00000 0.18262 -0.04072 0.00000 134 2S -0.02366 0.00000 0.14251 -0.02900 0.00000 135 16 H 1S -0.10876 0.00000 0.03088 -0.05039 0.00000 136 2S -0.07373 0.00000 0.01850 -0.04299 0.00000 137 17 O 1S -0.01284 -0.01396 0.01825 -0.01359 0.00468 138 2S 0.02808 0.03184 -0.04015 0.02822 -0.00708 139 2PX 0.10182 -0.21107 -0.17361 0.09718 0.03997 140 2PY 0.04060 -0.03147 -0.04007 -0.03060 0.03185 141 2PZ 0.05618 -0.12280 -0.13499 0.08740 -0.00544 142 3S 0.05903 0.06577 -0.08278 0.06084 -0.03294 143 3PX 0.05328 -0.11033 -0.09397 0.05456 0.02864 144 3PY 0.02217 -0.00999 -0.02090 -0.02382 0.01621 145 3PZ 0.02693 -0.05924 -0.07567 0.05389 -0.00575 146 4XX -0.00335 0.00029 0.00907 -0.00183 0.00038 147 4YY 0.00300 -0.00177 -0.00358 -0.00247 0.00235 148 4ZZ -0.00416 -0.00364 -0.00038 -0.00113 0.00172 149 4XY 0.00359 -0.00866 -0.00565 0.00419 0.00130 150 4XZ -0.00331 -0.00153 0.00194 -0.00206 0.00115 151 4YZ 0.00106 -0.00500 -0.00651 0.00349 0.00008 152 18 C 1S 0.00116 -0.00484 -0.00272 0.00614 0.00813 153 2S -0.00230 0.00759 0.00644 -0.01437 -0.01328 154 2PX 0.18483 -0.00353 0.00979 -0.15769 -0.05159 155 2PY -0.00414 0.00034 -0.04542 -0.11217 0.01613 156 2PZ -0.18251 -0.06271 -0.13109 -0.11239 -0.13095 157 3S -0.00629 0.02263 0.00298 -0.02463 -0.06431 158 3PX 0.08235 0.00964 -0.00134 -0.06597 -0.02052 159 3PY -0.00239 -0.01058 -0.01846 -0.05666 0.04176 160 3PZ -0.08248 -0.02305 -0.06197 -0.04763 -0.06388 161 4XX -0.00767 -0.00112 -0.00465 -0.00090 -0.00383 162 4YY -0.00007 -0.00164 0.00130 0.00105 0.00522 163 4ZZ 0.00637 0.00150 0.00426 0.00263 0.00082 164 4XY 0.00094 -0.00079 -0.00036 -0.00199 0.00014 165 4XZ 0.00411 -0.00214 0.00052 -0.00431 -0.00579 166 4YZ -0.00199 -0.00485 -0.00138 -0.00083 -0.00635 167 19 H 1S -0.13216 -0.00646 -0.04000 0.03329 -0.00449 168 2S -0.09707 -0.00148 -0.03499 0.03326 -0.00059 169 20 H 1S 0.10437 0.04537 0.06522 0.03266 0.07132 170 2S 0.08006 0.04339 0.04531 0.03585 0.05870 171 21 C 1S 0.00116 0.00484 -0.00272 0.00614 -0.00813 172 2S -0.00228 -0.00759 0.00645 -0.01437 0.01328 173 2PX 0.18481 0.00354 0.00978 -0.15769 0.05160 174 2PY 0.00413 0.00034 0.04542 0.11217 0.01614 175 2PZ -0.18252 0.06271 -0.13109 -0.11239 0.13094 176 3S -0.00627 -0.02263 0.00298 -0.02463 0.06432 177 3PX 0.08234 -0.00964 -0.00134 -0.06597 0.02053 178 3PY 0.00238 -0.01058 0.01846 0.05665 0.04176 179 3PZ -0.08248 0.02305 -0.06198 -0.04763 0.06388 180 4XX -0.00767 0.00112 -0.00465 -0.00090 0.00383 181 4YY -0.00008 0.00164 0.00130 0.00105 -0.00522 182 4ZZ 0.00637 -0.00150 0.00426 0.00263 -0.00082 183 4XY -0.00094 -0.00079 0.00036 0.00199 0.00014 184 4XZ 0.00411 0.00214 0.00052 -0.00431 0.00579 185 4YZ 0.00199 -0.00485 0.00138 0.00083 -0.00635 186 22 H 1S 0.10437 -0.04537 0.06523 0.03266 -0.07132 187 2S 0.08006 -0.04339 0.04531 0.03585 -0.05869 188 23 H 1S -0.13215 0.00646 -0.04000 0.03329 0.00448 189 2S -0.09706 0.00148 -0.03499 0.03326 0.00058 31 32 33 34 35 O O O O O Eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 1 1 C 1S -0.01825 0.00530 0.00573 -0.00735 -0.00685 2 2S 0.04229 -0.01020 -0.00558 0.01774 0.01481 3 2PX -0.07325 -0.01524 -0.02620 -0.12076 -0.00685 4 2PY -0.17581 0.16770 0.00668 0.07625 0.00251 5 2PZ -0.12207 0.02296 0.04810 -0.00957 -0.02062 6 3S 0.06737 -0.02135 -0.07667 0.00526 0.02642 7 3PX -0.02899 -0.01625 -0.01296 -0.06315 -0.00681 8 3PY -0.04764 0.05174 0.02088 0.02557 0.00107 9 3PZ -0.04612 0.01156 0.04593 0.00420 -0.01404 10 4XX -0.00340 0.00225 0.00141 0.00071 -0.00108 11 4YY 0.00505 -0.00318 0.00416 -0.00071 -0.00254 12 4ZZ -0.00741 0.00514 -0.00321 -0.00141 0.00146 13 4XY -0.00152 0.00147 -0.00231 0.00173 -0.00009 14 4XZ -0.00463 0.00523 0.00230 0.00495 0.00117 15 4YZ -0.00210 0.00033 0.00177 -0.00137 -0.00043 16 2 C 1S -0.00051 -0.00563 0.00326 -0.00939 -0.00806 17 2S 0.00092 0.01325 -0.00924 0.02422 0.02117 18 2PX 0.01554 -0.00798 -0.08302 -0.09711 0.00018 19 2PY 0.02211 -0.04071 0.10194 -0.02356 -0.06577 20 2PZ 0.03909 0.05680 0.04983 0.08939 -0.02115 21 3S -0.00251 0.01695 0.01427 0.01031 -0.00226 22 3PX -0.01572 -0.00027 -0.05607 -0.05019 0.01369 23 3PY 0.01384 0.00064 0.01505 -0.00439 -0.02027 24 3PZ -0.01612 0.02459 0.04583 0.05745 -0.01570 25 4XX -0.00157 -0.00432 0.00000 -0.00682 -0.00364 26 4YY 0.00227 -0.00308 0.00454 -0.00449 -0.00270 27 4ZZ 0.00011 0.00398 -0.00509 0.00561 0.00426 28 4XY -0.00422 0.00582 0.00277 0.00141 0.00001 29 4XZ -0.00079 0.00079 -0.00168 0.00341 0.00235 30 4YZ -0.00990 0.00391 -0.00156 -0.00227 0.00048 31 3 C 1S -0.00051 -0.00562 -0.00326 -0.00939 0.00806 32 2S 0.00093 0.01325 0.00923 0.02423 -0.02117 33 2PX 0.01554 -0.00797 0.08304 -0.09710 -0.00018 34 2PY -0.02209 0.04071 0.10193 0.02358 -0.06576 35 2PZ 0.03909 0.05679 -0.04986 0.08938 0.02115 36 3S -0.00251 0.01695 -0.01427 0.01030 0.00226 37 3PX -0.01572 -0.00026 0.05608 -0.05018 -0.01369 38 3PY -0.01384 -0.00064 0.01505 0.00439 -0.02027 39 3PZ -0.01613 0.02458 -0.04585 0.05743 0.01570 40 4XX -0.00157 -0.00432 0.00001 -0.00682 0.00364 41 4YY 0.00227 -0.00308 -0.00454 -0.00449 0.00270 42 4ZZ 0.00011 0.00398 0.00508 0.00561 -0.00426 43 4XY 0.00422 -0.00582 0.00277 -0.00141 0.00001 44 4XZ -0.00079 0.00079 0.00168 0.00341 -0.00235 45 4YZ 0.00990 -0.00391 -0.00156 0.00227 0.00048 46 4 C 1S -0.01826 0.00530 -0.00572 -0.00735 0.00685 47 2S 0.04229 -0.01020 0.00558 0.01774 -0.01481 48 2PX -0.07325 -0.01524 0.02624 -0.12075 0.00685 49 2PY 0.17581 -0.16770 0.00671 -0.07625 0.00250 50 2PZ -0.12207 0.02296 -0.04809 -0.00958 0.02062 51 3S 0.06738 -0.02135 0.07666 0.00528 -0.02642 52 3PX -0.02899 -0.01625 0.01298 -0.06315 0.00681 53 3PY 0.04765 -0.05174 0.02089 -0.02556 0.00107 54 3PZ -0.04612 0.01156 -0.04593 0.00419 0.01403 55 4XX -0.00340 0.00225 -0.00141 0.00071 0.00108 56 4YY 0.00504 -0.00318 -0.00416 -0.00071 0.00254 57 4ZZ -0.00741 0.00514 0.00321 -0.00141 -0.00146 58 4XY 0.00152 -0.00147 -0.00231 -0.00173 -0.00009 59 4XZ -0.00463 0.00523 -0.00231 0.00495 -0.00117 60 4YZ 0.00210 -0.00033 0.00177 0.00137 -0.00043 61 5 H 1S -0.11616 0.05926 0.01320 -0.00102 -0.00281 62 2S -0.11387 0.05879 0.00419 0.00463 -0.00152 63 6 H 1S -0.11617 0.05926 -0.01320 -0.00102 0.00281 64 2S -0.11387 0.05879 -0.00419 0.00463 0.00153 65 7 C 1S 0.00882 0.01297 0.00688 -0.00101 0.03571 66 2S -0.02056 -0.02768 -0.01616 0.00833 -0.07865 67 2PX 0.06650 0.10565 0.02500 0.11268 -0.04130 68 2PY 0.14419 0.18397 0.01369 -0.18249 -0.01274 69 2PZ -0.05470 -0.07357 -0.12449 -0.10659 -0.03559 70 3S -0.04045 -0.05508 -0.02504 -0.00667 -0.13202 71 3PX 0.03762 0.04915 0.05824 0.06360 0.02072 72 3PY 0.02970 0.04149 0.02545 -0.06059 0.03829 73 3PZ -0.01636 -0.03880 -0.04742 -0.07602 0.00093 74 4XX 0.00469 0.01002 0.00040 -0.00009 -0.00042 75 4YY -0.00539 -0.00736 0.00515 0.00508 0.00929 76 4ZZ 0.00424 0.00350 -0.00591 -0.00895 -0.00418 77 4XY -0.00566 -0.00593 0.00367 0.00151 0.00532 78 4XZ 0.00535 0.00646 -0.00271 -0.00418 -0.00841 79 4YZ -0.00315 -0.00336 -0.00848 0.00735 0.00320 80 8 H 1S 0.06852 0.07624 0.04611 -0.05894 -0.02361 81 2S 0.07624 0.07344 0.04501 -0.05795 0.00038 82 9 C 1S 0.00882 0.01297 -0.00689 -0.00101 -0.03571 83 2S -0.02056 -0.02768 0.01616 0.00833 0.07865 84 2PX 0.06649 0.10564 -0.02504 0.11268 0.04131 85 2PY -0.14419 -0.18397 0.01366 0.18249 -0.01274 86 2PZ -0.05470 -0.07356 0.12452 -0.10656 0.03559 87 3S -0.04045 -0.05508 0.02505 -0.00668 0.13202 88 3PX 0.03762 0.04915 -0.05826 0.06359 -0.02072 89 3PY -0.02970 -0.04149 0.02544 0.06060 0.03829 90 3PZ -0.01636 -0.03880 0.04744 -0.07601 -0.00093 91 4XX 0.00469 0.01002 -0.00041 -0.00009 0.00042 92 4YY -0.00539 -0.00736 -0.00515 0.00508 -0.00929 93 4ZZ 0.00424 0.00350 0.00592 -0.00895 0.00418 94 4XY 0.00566 0.00593 0.00367 -0.00150 0.00532 95 4XZ 0.00535 0.00646 0.00271 -0.00418 0.00841 96 4YZ 0.00315 0.00336 -0.00847 -0.00735 0.00320 97 10 H 1S 0.06852 0.07624 -0.04611 -0.05895 0.02361 98 2S 0.07624 0.07344 -0.04501 -0.05796 -0.00038 99 11 H 1S 0.01748 -0.02451 -0.05543 -0.02408 0.03339 100 2S 0.01235 -0.03501 -0.06517 -0.02433 0.02827 101 12 H 1S 0.01749 -0.02451 0.05544 -0.02407 -0.03340 102 2S 0.01236 -0.03501 0.06518 -0.02432 -0.02828 103 13 O 1S 0.02620 0.03221 -0.01215 -0.02281 -0.03658 104 2S -0.05162 -0.06570 0.02832 0.04297 0.07398 105 2PX -0.03852 -0.05686 0.16252 0.07959 0.09717 106 2PY -0.14460 -0.18257 0.10951 0.12259 0.35715 107 2PZ -0.05137 -0.10027 -0.17345 -0.09461 -0.07131 108 3S -0.12400 -0.14454 0.02816 0.11624 0.14553 109 3PX -0.02592 -0.03995 0.11856 0.05470 0.07256 110 3PY -0.08915 -0.11652 0.07474 0.07325 0.23901 111 3PZ -0.03471 -0.06721 -0.11469 -0.06050 -0.04910 112 4XX -0.00164 -0.00342 -0.00367 -0.00873 -0.00238 113 4YY 0.01116 0.01301 -0.00376 -0.00916 -0.01765 114 4ZZ 0.00289 0.00363 0.00474 0.00467 0.00107 115 4XY 0.00092 0.00145 -0.00838 0.00003 -0.00808 116 4XZ 0.00088 0.00186 0.00243 0.00386 -0.00110 117 4YZ 0.00058 0.00253 0.00595 0.00516 0.00132 118 14 C 1S -0.02244 -0.02756 0.00000 0.01611 0.00000 119 2S 0.05426 0.06618 0.00000 -0.04071 0.00000 120 2PX -0.11347 -0.13266 0.00000 -0.01657 0.00000 121 2PY 0.00000 0.00000 -0.04815 -0.00001 -0.18310 122 2PZ -0.00607 0.00954 -0.00003 0.22079 0.00000 123 3S 0.06529 0.07420 0.00000 -0.05053 0.00000 124 3PX -0.04388 -0.05035 0.00000 0.02435 0.00000 125 3PY 0.00000 0.00000 -0.00489 0.00000 -0.02566 126 3PZ -0.00567 -0.01113 -0.00001 0.07626 0.00000 127 4XX -0.00113 -0.00204 0.00000 -0.01537 0.00000 128 4YY -0.00605 -0.01033 0.00000 -0.00067 0.00000 129 4ZZ 0.00617 0.01056 0.00000 0.01661 0.00000 130 4XY 0.00000 0.00000 0.01386 0.00000 0.02049 131 4XZ 0.00655 0.00837 0.00000 -0.00146 0.00000 132 4YZ 0.00000 0.00000 -0.00632 0.00000 0.00893 133 15 H 1S -0.04111 -0.05092 0.00001 -0.08177 0.00000 134 2S -0.04798 -0.06290 0.00001 -0.07924 0.00000 135 16 H 1S 0.03117 0.05562 -0.00002 0.13034 0.00000 136 2S 0.00813 0.04282 -0.00002 0.13193 0.00000 137 17 O 1S 0.02620 0.03221 0.01215 -0.02281 0.03658 138 2S -0.05162 -0.06570 -0.02833 0.04296 -0.07398 139 2PX -0.03851 -0.05687 -0.16252 0.07956 -0.09717 140 2PY 0.14460 0.18257 0.10952 -0.12257 0.35715 141 2PZ -0.05136 -0.10025 0.17349 -0.09458 0.07132 142 3S -0.12400 -0.14454 -0.02817 0.11623 -0.14553 143 3PX -0.02592 -0.03995 -0.11856 0.05467 -0.07256 144 3PY 0.08916 0.11652 0.07474 -0.07323 0.23901 145 3PZ -0.03470 -0.06720 0.11471 -0.06048 0.04910 146 4XX -0.00164 -0.00342 0.00367 -0.00873 0.00238 147 4YY 0.01116 0.01301 0.00376 -0.00916 0.01765 148 4ZZ 0.00289 0.00362 -0.00474 0.00467 -0.00107 149 4XY -0.00092 -0.00145 -0.00838 -0.00003 -0.00808 150 4XZ 0.00088 0.00186 -0.00243 0.00386 0.00110 151 4YZ -0.00058 -0.00253 0.00595 -0.00516 0.00132 152 18 C 1S 0.01618 -0.01282 0.00660 0.00104 -0.00459 153 2S -0.03489 0.02970 -0.01211 -0.00556 0.00416 154 2PX -0.08271 0.09700 -0.13197 0.07319 0.12336 155 2PY 0.16946 -0.17690 0.00393 0.08670 -0.00090 156 2PZ -0.10834 0.00330 0.15897 -0.07868 -0.09115 157 3S -0.07104 0.03658 -0.04645 0.00543 0.04717 158 3PX -0.05019 0.04741 -0.05930 0.03981 0.07239 159 3PY 0.06559 -0.08131 0.01879 0.04066 -0.01406 160 3PZ -0.04377 0.00600 0.06337 -0.03350 -0.03992 161 4XX 0.00112 -0.00761 0.00483 -0.00715 -0.00552 162 4YY -0.00555 0.00533 0.00250 -0.00313 -0.00141 163 4ZZ 0.00949 -0.00152 -0.00687 0.01036 0.00483 164 4XY 0.00032 -0.00028 -0.00732 0.00002 0.00715 165 4XZ -0.00233 0.00412 -0.00382 0.00403 0.00455 166 4YZ -0.00075 -0.00037 0.01189 0.00012 -0.00668 167 19 H 1S 0.04067 -0.08073 0.11242 -0.04867 -0.09757 168 2S 0.03428 -0.07641 0.10895 -0.04719 -0.09215 169 20 H 1S 0.08867 -0.02239 -0.11574 0.07491 0.07136 170 2S 0.09364 -0.01843 -0.11089 0.07455 0.06850 171 21 C 1S 0.01617 -0.01282 -0.00660 0.00104 0.00459 172 2S -0.03489 0.02970 0.01211 -0.00556 -0.00416 173 2PX -0.08270 0.09701 0.13195 0.07323 -0.12336 174 2PY -0.16946 0.17690 0.00395 -0.08671 -0.00091 175 2PZ -0.10834 0.00329 -0.15895 -0.07873 0.09115 176 3S -0.07103 0.03658 0.04645 0.00544 -0.04717 177 3PX -0.05018 0.04741 0.05929 0.03983 -0.07239 178 3PY -0.06559 0.08131 0.01880 -0.04066 -0.01406 179 3PZ -0.04377 0.00600 -0.06337 -0.03351 0.03993 180 4XX 0.00112 -0.00761 -0.00483 -0.00715 0.00552 181 4YY -0.00555 0.00533 -0.00250 -0.00313 0.00140 182 4ZZ 0.00949 -0.00152 0.00687 0.01036 -0.00483 183 4XY -0.00032 0.00028 -0.00732 -0.00003 0.00715 184 4XZ -0.00233 0.00412 0.00382 0.00403 -0.00455 185 4YZ 0.00075 0.00037 0.01189 -0.00012 -0.00668 186 22 H 1S 0.08868 -0.02239 0.11571 0.07494 -0.07135 187 2S 0.09364 -0.01842 0.11086 0.07459 -0.06849 188 23 H 1S 0.04066 -0.08073 -0.11241 -0.04870 0.09758 189 2S 0.03428 -0.07641 -0.10894 -0.04722 0.09215 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 1 1 C 1S 0.00545 0.00343 -0.00471 0.00857 0.00389 2 2S -0.01196 -0.02224 0.01555 -0.00879 -0.00852 3 2PX -0.01554 0.06255 -0.00364 0.26240 0.17258 4 2PY -0.00275 -0.01954 -0.21237 0.01437 -0.02465 5 2PZ -0.10117 0.17184 0.00474 -0.10510 -0.03387 6 3S -0.04005 0.07961 0.00312 -0.06236 0.01520 7 3PX 0.02043 0.00938 0.00182 0.17192 0.11433 8 3PY 0.00513 -0.04778 -0.07730 0.00007 -0.05002 9 3PZ -0.02526 0.01162 0.01291 -0.05523 -0.03919 10 4XX -0.00049 0.00257 -0.00262 -0.00038 -0.00365 11 4YY -0.00001 -0.00131 0.00904 -0.00166 -0.00310 12 4ZZ -0.00228 0.00254 -0.00913 0.00664 0.00881 13 4XY -0.00156 0.00523 -0.00116 -0.00734 0.01251 14 4XZ -0.00516 0.00480 -0.00537 -0.00113 -0.00525 15 4YZ -0.00860 0.01432 -0.00442 0.00566 -0.00047 16 2 C 1S 0.01038 0.00365 -0.00052 -0.01361 -0.01252 17 2S -0.02621 -0.00431 -0.00520 0.02316 0.02010 18 2PX 0.10994 -0.14503 0.06347 0.09010 0.23835 19 2PY 0.02159 -0.03614 0.18644 -0.06733 -0.08153 20 2PZ 0.10672 -0.18816 -0.02143 -0.07797 -0.17263 21 3S -0.02007 -0.05893 0.02343 0.08342 0.08109 22 3PX 0.05735 -0.04703 0.02082 0.05458 0.18789 23 3PY -0.00857 0.02074 0.05337 -0.06724 -0.04919 24 3PZ 0.05896 -0.07575 -0.01155 -0.05314 -0.13470 25 4XX 0.00383 0.00831 -0.00788 0.00385 0.00748 26 4YY 0.00084 -0.00354 0.02058 -0.00279 -0.00191 27 4ZZ -0.00239 -0.00243 -0.00985 -0.00602 -0.00590 28 4XY -0.00279 0.00402 0.00408 -0.00553 -0.00302 29 4XZ -0.00407 0.00049 -0.00398 0.01024 0.00276 30 4YZ -0.00423 0.00704 -0.00247 0.00196 0.00244 31 3 C 1S -0.01038 -0.00365 -0.00052 -0.01361 0.01252 32 2S 0.02621 0.00431 -0.00520 0.02316 -0.02010 33 2PX -0.10994 0.14502 0.06350 0.09010 -0.23834 34 2PY 0.02158 -0.03611 -0.18644 0.06734 -0.08153 35 2PZ -0.10672 0.18816 -0.02140 -0.07797 0.17263 36 3S 0.02007 0.05893 0.02344 0.08342 -0.08108 37 3PX -0.05735 0.04703 0.02083 0.05458 -0.18789 38 3PY -0.00857 0.02075 -0.05336 0.06724 -0.04919 39 3PZ -0.05896 0.07575 -0.01154 -0.05314 0.13470 40 4XX -0.00383 -0.00831 -0.00788 0.00385 -0.00748 41 4YY -0.00083 0.00354 0.02058 -0.00279 0.00191 42 4ZZ 0.00238 0.00243 -0.00985 -0.00602 0.00590 43 4XY -0.00280 0.00402 -0.00408 0.00553 -0.00302 44 4XZ 0.00407 -0.00049 -0.00399 0.01024 -0.00276 45 4YZ -0.00423 0.00704 0.00247 -0.00196 0.00244 46 4 C 1S -0.00545 -0.00343 -0.00471 0.00857 -0.00389 47 2S 0.01196 0.02224 0.01555 -0.00879 0.00852 48 2PX 0.01554 -0.06255 -0.00366 0.26240 -0.17258 49 2PY -0.00274 -0.01956 0.21237 -0.01437 -0.02465 50 2PZ 0.10118 -0.17184 0.00471 -0.10510 0.03387 51 3S 0.04005 -0.07961 0.00310 -0.06236 -0.01520 52 3PX -0.02043 -0.00938 0.00182 0.17192 -0.11432 53 3PY 0.00514 -0.04779 0.07729 -0.00007 -0.05002 54 3PZ 0.02526 -0.01163 0.01291 -0.05523 0.03919 55 4XX 0.00049 -0.00257 -0.00262 -0.00038 0.00365 56 4YY 0.00001 0.00131 0.00904 -0.00166 0.00310 57 4ZZ 0.00228 -0.00254 -0.00913 0.00664 -0.00881 58 4XY -0.00156 0.00523 0.00116 0.00734 0.01251 59 4XZ 0.00516 -0.00480 -0.00537 -0.00113 0.00525 60 4YZ -0.00860 0.01432 0.00442 -0.00566 -0.00047 61 5 H 1S -0.07401 0.11249 -0.07620 0.02598 0.03210 62 2S -0.07393 0.14743 -0.08567 0.02537 0.04364 63 6 H 1S 0.07400 -0.11248 -0.07622 0.02598 -0.03210 64 2S 0.07393 -0.14742 -0.08570 0.02537 -0.04364 65 7 C 1S 0.00083 -0.00098 0.00263 0.01245 -0.00509 66 2S -0.00318 0.00441 -0.00359 -0.03465 0.00526 67 2PX -0.09823 -0.05476 0.04947 0.03304 -0.07615 68 2PY 0.02707 0.01299 -0.07414 -0.00592 -0.01087 69 2PZ 0.01446 0.03114 -0.04918 -0.03109 0.10465 70 3S -0.02142 -0.02196 -0.00553 -0.02152 0.04112 71 3PX -0.03565 -0.05124 0.04021 0.04413 -0.04944 72 3PY 0.04882 0.03746 -0.02002 -0.00676 0.03334 73 3PZ 0.03308 0.00540 -0.03429 -0.01948 0.06231 74 4XX -0.01401 -0.00579 0.00097 0.01061 0.00934 75 4YY 0.00594 0.00205 0.00285 -0.00280 -0.00301 76 4ZZ 0.00715 0.00354 -0.00431 -0.00511 -0.00315 77 4XY -0.00348 -0.00204 -0.00136 0.00031 -0.00528 78 4XZ -0.00106 0.00051 -0.00320 -0.00978 -0.01069 79 4YZ 0.00314 0.00315 0.00357 0.00002 0.00712 80 8 H 1S 0.02531 0.00159 -0.02692 -0.02181 -0.06179 81 2S 0.02058 -0.01844 -0.02844 -0.02314 -0.10915 82 9 C 1S -0.00083 0.00098 0.00263 0.01245 0.00509 83 2S 0.00318 -0.00441 -0.00359 -0.03465 -0.00526 84 2PX 0.09823 0.05476 0.04948 0.03304 0.07614 85 2PY 0.02707 0.01297 0.07414 0.00592 -0.01087 86 2PZ -0.01446 -0.03114 -0.04918 -0.03109 -0.10465 87 3S 0.02142 0.02196 -0.00552 -0.02151 -0.04112 88 3PX 0.03565 0.05123 0.04021 0.04413 0.04944 89 3PY 0.04882 0.03746 0.02002 0.00677 0.03334 90 3PZ -0.03307 -0.00540 -0.03429 -0.01948 -0.06230 91 4XX 0.01401 0.00579 0.00097 0.01061 -0.00934 92 4YY -0.00594 -0.00205 0.00285 -0.00280 0.00301 93 4ZZ -0.00715 -0.00354 -0.00431 -0.00511 0.00315 94 4XY -0.00348 -0.00204 0.00136 -0.00031 -0.00528 95 4XZ 0.00106 -0.00051 -0.00320 -0.00978 0.01069 96 4YZ 0.00314 0.00315 -0.00356 -0.00002 0.00712 97 10 H 1S -0.02531 -0.00158 -0.02692 -0.02181 0.06179 98 2S -0.02058 0.01845 -0.02844 -0.02315 0.10915 99 11 H 1S -0.00970 0.03343 0.15606 -0.02662 0.01806 100 2S -0.03111 0.03849 0.17137 -0.03254 0.04975 101 12 H 1S 0.00971 -0.03346 0.15606 -0.02662 -0.01806 102 2S 0.03112 -0.03851 0.17137 -0.03254 -0.04975 103 13 O 1S -0.00889 -0.00568 -0.00448 0.00156 0.00467 104 2S 0.01553 0.00894 0.00865 -0.00131 -0.01291 105 2PX -0.09131 -0.09882 0.06592 0.15497 0.12931 106 2PY 0.19979 0.09869 0.03135 0.00106 -0.00650 107 2PZ 0.24443 0.16775 -0.06283 -0.20721 -0.14215 108 3S 0.02648 0.03400 0.01696 -0.02663 -0.02437 109 3PX -0.06944 -0.07673 0.04572 0.11385 0.10462 110 3PY 0.13702 0.06453 0.02355 0.01268 -0.00471 111 3PZ 0.17028 0.11497 -0.04139 -0.14563 -0.11235 112 4XX 0.00450 0.00291 -0.00414 -0.00529 0.00148 113 4YY -0.01001 -0.00549 -0.00142 -0.00041 -0.00039 114 4ZZ -0.00129 -0.00161 0.00268 0.00702 -0.00223 115 4XY 0.00093 0.00323 -0.00143 -0.00507 -0.00427 116 4XZ -0.00293 -0.00164 0.00087 -0.00014 -0.00227 117 4YZ -0.01016 -0.00658 0.00332 0.00748 0.00550 118 14 C 1S 0.00000 0.00000 0.00443 0.00593 0.00000 119 2S 0.00000 0.00000 -0.01310 -0.01652 0.00000 120 2PX 0.00000 0.00000 -0.02837 -0.06389 0.00000 121 2PY -0.04407 -0.03006 -0.00001 0.00000 0.00290 122 2PZ 0.00000 -0.00001 0.07568 0.07328 0.00000 123 3S 0.00000 0.00000 -0.00838 -0.02356 0.00000 124 3PX 0.00000 0.00000 -0.00188 -0.01900 0.00000 125 3PY 0.01935 0.00908 0.00000 0.00000 0.00957 126 3PZ 0.00000 0.00000 0.01615 -0.03450 0.00000 127 4XX 0.00000 0.00000 -0.00877 -0.01600 0.00000 128 4YY 0.00000 0.00000 0.00047 -0.00109 0.00000 129 4ZZ 0.00000 0.00000 0.00854 0.01900 0.00000 130 4XY -0.00145 -0.00357 0.00000 0.00000 0.00820 131 4XZ 0.00000 0.00000 0.00092 0.00233 0.00000 132 4YZ 0.01814 0.01264 0.00000 0.00000 -0.00981 133 15 H 1S 0.00000 0.00000 -0.04746 -0.08733 0.00000 134 2S 0.00000 0.00000 -0.05018 -0.10110 0.00000 135 16 H 1S 0.00000 0.00000 0.05414 0.09023 0.00000 136 2S 0.00000 0.00000 0.06179 0.16563 0.00000 137 17 O 1S 0.00889 0.00568 -0.00448 0.00156 -0.00467 138 2S -0.01554 -0.00894 0.00865 -0.00131 0.01291 139 2PX 0.09131 0.09881 0.06593 0.15497 -0.12930 140 2PY 0.19980 0.09870 -0.03134 -0.00105 -0.00650 141 2PZ -0.24442 -0.16774 -0.06284 -0.20722 0.14215 142 3S -0.02648 -0.03401 0.01695 -0.02663 0.02437 143 3PX 0.06944 0.07673 0.04572 0.11385 -0.10462 144 3PY 0.13703 0.06454 -0.02354 -0.01267 -0.00471 145 3PZ -0.17027 -0.11496 -0.04140 -0.14563 0.11235 146 4XX -0.00450 -0.00291 -0.00414 -0.00529 -0.00148 147 4YY 0.01001 0.00549 -0.00142 -0.00041 0.00039 148 4ZZ 0.00129 0.00161 0.00268 0.00702 0.00223 149 4XY 0.00093 0.00323 0.00143 0.00507 -0.00427 150 4XZ 0.00293 0.00164 0.00087 -0.00014 0.00227 151 4YZ -0.01016 -0.00658 -0.00332 -0.00748 0.00550 152 18 C 1S 0.00285 -0.00736 -0.00612 -0.00357 -0.00728 153 2S -0.01011 0.01766 0.01713 0.00924 0.01156 154 2PX -0.18995 0.10590 -0.03114 -0.00761 -0.06172 155 2PY -0.01000 0.01418 -0.26545 0.06589 -0.01244 156 2PZ 0.00273 0.19472 -0.01933 0.04405 0.05401 157 3S -0.00558 0.05676 0.00442 0.00821 0.06484 158 3PX -0.09394 0.06533 -0.02603 -0.00939 -0.04003 159 3PY 0.00200 0.00325 -0.13070 0.04385 -0.02229 160 3PZ 0.01029 0.10448 -0.01739 -0.00290 0.01205 161 4XX 0.00516 0.00491 -0.00671 0.00770 0.01393 162 4YY -0.00083 0.00028 0.01192 -0.00217 -0.00384 163 4ZZ -0.00198 -0.00873 -0.00828 -0.00532 -0.01128 164 4XY -0.01180 0.00619 0.00351 -0.00114 -0.00449 165 4XZ -0.00643 0.00378 -0.00174 -0.00082 -0.00361 166 4YZ 0.00053 0.01228 0.00189 -0.00164 0.00131 167 19 H 1S 0.11716 -0.00569 -0.04352 0.04226 0.08571 168 2S 0.11432 -0.00540 -0.04729 0.04361 0.10729 169 20 H 1S -0.01557 -0.12293 -0.05415 -0.01783 -0.06350 170 2S -0.00992 -0.12900 -0.06149 -0.04649 -0.10814 171 21 C 1S -0.00285 0.00736 -0.00612 -0.00357 0.00728 172 2S 0.01011 -0.01766 0.01713 0.00924 -0.01156 173 2PX 0.18995 -0.10589 -0.03118 -0.00761 0.06172 174 2PY -0.00998 0.01414 0.26545 -0.06589 -0.01243 175 2PZ -0.00273 -0.19472 -0.01934 0.04405 -0.05401 176 3S 0.00558 -0.05677 0.00441 0.00820 -0.06483 177 3PX 0.09394 -0.06533 -0.02605 -0.00939 0.04003 178 3PY 0.00201 0.00323 0.13070 -0.04385 -0.02229 179 3PZ -0.01029 -0.10448 -0.01740 -0.00290 -0.01206 180 4XX -0.00516 -0.00491 -0.00671 0.00770 -0.01393 181 4YY 0.00084 -0.00028 0.01192 -0.00217 0.00384 182 4ZZ 0.00198 0.00873 -0.00828 -0.00532 0.01128 183 4XY -0.01180 0.00619 -0.00351 0.00114 -0.00449 184 4XZ 0.00643 -0.00378 -0.00174 -0.00082 0.00361 185 4YZ 0.00053 0.01228 -0.00189 0.00164 0.00131 186 22 H 1S 0.01556 0.12295 -0.05414 -0.01783 0.06349 187 2S 0.00991 0.12902 -0.06148 -0.04649 0.10813 188 23 H 1S -0.11716 0.00570 -0.04350 0.04226 -0.08571 189 2S -0.11432 0.00540 -0.04727 0.04361 -0.10729 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00592 0.01911 0.07806 0.10110 1 1 C 1S -0.00441 0.00397 -0.00288 0.02690 -0.00905 2 2S 0.00592 -0.00444 0.00412 -0.05883 0.01102 3 2PX 0.17733 -0.13639 -0.26959 -0.03455 0.04044 4 2PY -0.02496 0.02817 -0.00024 -0.02256 -0.00658 5 2PZ -0.09845 0.05722 0.14787 -0.05396 0.00361 6 3S 0.01077 -0.05949 0.01168 -0.26619 0.09290 7 3PX 0.15465 -0.19112 -0.36267 -0.09816 0.05702 8 3PY -0.01992 0.01193 0.05724 -0.06461 0.00554 9 3PZ -0.09118 0.09035 0.19669 -0.12531 -0.00102 10 4XX 0.00124 -0.00930 -0.00020 0.00465 -0.00370 11 4YY 0.00054 -0.00411 -0.00144 -0.00571 0.00207 12 4ZZ -0.00457 0.01461 0.00052 0.00458 -0.00361 13 4XY -0.00736 0.01638 -0.01474 0.00572 -0.00324 14 4XZ 0.00225 -0.00658 -0.00121 0.00281 0.00102 15 4YZ 0.00243 -0.00149 0.00737 0.00876 -0.00223 16 2 C 1S -0.00348 -0.03167 0.00833 0.02719 0.00343 17 2S 0.01742 0.05157 -0.03449 -0.04909 -0.00935 18 2PX -0.06635 0.26799 -0.00876 0.03293 0.01439 19 2PY 0.01028 -0.10101 0.01612 -0.09798 0.02453 20 2PZ 0.02822 -0.20409 -0.00732 -0.02052 0.02525 21 3S -0.04125 0.26071 0.04355 -0.34771 -0.01695 22 3PX -0.02521 0.36640 -0.05956 0.03410 -0.05825 23 3PY 0.03284 -0.12824 0.01293 -0.18361 0.12768 24 3PZ 0.04937 -0.25653 -0.03235 -0.05664 0.09961 25 4XX 0.00087 -0.00903 -0.00213 -0.00056 -0.00670 26 4YY 0.00182 -0.00179 -0.00282 0.01020 0.00341 27 4ZZ -0.00544 0.00059 0.00975 -0.00432 0.00328 28 4XY 0.00104 0.00656 -0.00028 0.00489 -0.00363 29 4XZ 0.01263 0.00173 -0.02336 -0.00573 -0.00030 30 4YZ -0.00233 -0.00340 0.00162 -0.00386 0.00825 31 3 C 1S -0.00348 -0.03167 -0.00833 0.02719 0.00343 32 2S 0.01742 0.05157 0.03449 -0.04909 -0.00935 33 2PX -0.06635 0.26799 0.00876 0.03294 0.01442 34 2PY -0.01028 0.10102 0.01612 0.09798 -0.02452 35 2PZ 0.02823 -0.20409 0.00732 -0.02053 0.02523 36 3S -0.04124 0.26071 -0.04356 -0.34772 -0.01694 37 3PX -0.02521 0.36639 0.05955 0.03410 -0.05822 38 3PY -0.03284 0.12825 0.01292 0.18362 -0.12766 39 3PZ 0.04937 -0.25654 0.03235 -0.05665 0.09956 40 4XX 0.00087 -0.00903 0.00213 -0.00056 -0.00670 41 4YY 0.00182 -0.00179 0.00282 0.01020 0.00341 42 4ZZ -0.00544 0.00059 -0.00975 -0.00432 0.00328 43 4XY -0.00104 -0.00656 -0.00028 -0.00489 0.00363 44 4XZ 0.01263 0.00174 0.02336 -0.00573 -0.00030 45 4YZ 0.00233 0.00340 0.00162 0.00386 -0.00825 46 4 C 1S -0.00441 0.00397 0.00288 0.02690 -0.00905 47 2S 0.00592 -0.00444 -0.00412 -0.05882 0.01103 48 2PX 0.17733 -0.13639 0.26959 -0.03457 0.04042 49 2PY 0.02496 -0.02817 -0.00023 0.02256 0.00658 50 2PZ -0.09845 0.05721 -0.14788 -0.05396 0.00362 51 3S 0.01077 -0.05949 -0.01167 -0.26619 0.09295 52 3PX 0.15465 -0.19112 0.36268 -0.09818 0.05698 53 3PY 0.01992 -0.01194 0.05724 0.06460 -0.00555 54 3PZ -0.09117 0.09035 -0.19670 -0.12530 -0.00099 55 4XX 0.00124 -0.00930 0.00020 0.00465 -0.00370 56 4YY 0.00054 -0.00411 0.00144 -0.00571 0.00207 57 4ZZ -0.00457 0.01461 -0.00052 0.00459 -0.00361 58 4XY 0.00736 -0.01638 -0.01474 -0.00572 0.00324 59 4XZ 0.00225 -0.00658 0.00122 0.00281 0.00102 60 4YZ -0.00243 0.00149 0.00737 -0.00876 0.00223 61 5 H 1S -0.00822 0.02304 -0.00738 0.03405 -0.01412 62 2S -0.00955 0.07803 -0.03739 0.43270 -0.12312 63 6 H 1S -0.00822 0.02304 0.00738 0.03405 -0.01412 64 2S -0.00956 0.07804 0.03739 0.43270 -0.12316 65 7 C 1S 0.01223 0.01430 -0.04004 0.03109 0.02105 66 2S -0.02004 -0.03435 0.08225 -0.05398 -0.06591 67 2PX 0.18851 0.16464 -0.21575 0.05757 -0.10918 68 2PY -0.06410 -0.02683 0.04938 -0.08742 0.01175 69 2PZ -0.20161 -0.13148 0.22198 0.06936 -0.13925 70 3S -0.08787 -0.04085 0.23642 -0.47673 -0.06703 71 3PX 0.13266 0.19759 -0.33387 0.10233 -0.33048 72 3PY -0.05813 -0.01548 0.16177 -0.22395 -0.04351 73 3PZ -0.14416 -0.16103 0.19316 0.13844 -0.28255 74 4XX -0.01176 0.00663 0.00020 0.00381 0.01404 75 4YY 0.00092 -0.00156 -0.00367 0.00043 -0.01369 76 4ZZ 0.01267 0.00286 -0.00831 0.00126 -0.00265 77 4XY -0.00940 -0.01380 -0.01061 -0.00465 0.01552 78 4XZ 0.00347 -0.01242 -0.00151 -0.00043 0.01172 79 4YZ 0.01075 0.01615 0.00978 -0.00223 0.01754 80 8 H 1S 0.01948 -0.04356 -0.05319 0.01143 -0.05491 81 2S 0.04740 -0.11612 -0.26508 0.58130 -0.36600 82 9 C 1S 0.01223 0.01431 0.04004 0.03110 0.02106 83 2S -0.02004 -0.03436 -0.08225 -0.05399 -0.06595 84 2PX 0.18851 0.16464 0.21574 0.05758 -0.10920 85 2PY 0.06410 0.02682 0.04938 0.08742 -0.01171 86 2PZ -0.20161 -0.13148 -0.22198 0.06936 -0.13926 87 3S -0.08787 -0.04088 -0.23643 -0.47677 -0.06717 88 3PX 0.13267 0.19760 0.33386 0.10234 -0.33048 89 3PY 0.05813 0.01548 0.16177 0.22394 0.04364 90 3PZ -0.14415 -0.16103 -0.19315 0.13845 -0.28250 91 4XX -0.01176 0.00663 -0.00020 0.00381 0.01404 92 4YY 0.00092 -0.00156 0.00367 0.00043 -0.01369 93 4ZZ 0.01267 0.00286 0.00831 0.00126 -0.00265 94 4XY 0.00940 0.01380 -0.01061 0.00465 -0.01552 95 4XZ 0.00347 -0.01242 0.00151 -0.00043 0.01172 96 4YZ -0.01075 -0.01615 0.00978 0.00223 -0.01754 97 10 H 1S 0.01949 -0.04355 0.05320 0.01143 -0.05490 98 2S 0.04740 -0.11611 0.26508 0.58133 -0.36580 99 11 H 1S 0.00888 -0.00665 0.01177 0.03538 0.01042 100 2S 0.01178 -0.06047 0.03628 0.48632 -0.06022 101 12 H 1S 0.00888 -0.00665 -0.01177 0.03538 0.01042 102 2S 0.01178 -0.06048 -0.03627 0.48630 -0.06023 103 13 O 1S -0.00139 0.00278 0.00234 -0.00267 -0.03525 104 2S -0.00280 -0.00537 -0.00574 -0.01226 0.06047 105 2PX -0.14425 -0.02808 0.07247 0.00316 -0.14891 106 2PY 0.03022 0.00368 0.01215 0.00217 -0.05964 107 2PZ 0.22288 0.09535 -0.05657 0.00235 -0.07720 108 3S 0.02305 -0.02556 0.00067 0.06644 0.39605 109 3PX -0.12330 -0.02385 0.08237 -0.01573 -0.22197 110 3PY 0.02543 0.00557 -0.01119 0.03117 -0.11608 111 3PZ 0.18682 0.10122 -0.07907 0.00378 -0.12364 112 4XX -0.00185 -0.00327 0.01079 -0.00811 -0.01128 113 4YY -0.00393 0.00054 0.00071 -0.00584 -0.00622 114 4ZZ 0.00010 0.00418 -0.00840 -0.00723 -0.00871 115 4XY 0.00531 -0.00101 -0.00168 0.00283 0.00081 116 4XZ -0.00122 0.00172 0.00164 -0.00303 0.00099 117 4YZ -0.00385 0.00190 0.00109 0.00212 0.00161 118 14 C 1S 0.01017 -0.00524 0.00000 0.02922 0.00268 119 2S -0.02662 0.00927 0.00000 -0.05145 0.00157 120 2PX 0.06809 0.00755 0.00000 -0.00687 0.00231 121 2PY 0.00000 0.00000 0.02403 0.00000 0.00005 122 2PZ -0.06137 0.03506 0.00000 -0.03678 0.01005 123 3S -0.05439 0.06881 0.00000 -0.36676 -0.04079 124 3PX -0.02087 0.05500 0.00000 -0.01933 -0.02559 125 3PY 0.00000 0.00000 0.00633 0.00001 0.00011 126 3PZ 0.01881 0.06208 0.00000 -0.12748 0.00925 127 4XX 0.01765 -0.00236 0.00000 0.00515 0.00548 128 4YY 0.00308 0.00353 0.00000 0.00199 -0.01007 129 4ZZ -0.01925 -0.00339 0.00000 0.00305 0.00351 130 4XY 0.00000 0.00000 0.00928 0.00000 0.00000 131 4XZ -0.00491 0.00246 0.00000 0.00124 0.00208 132 4YZ 0.00000 0.00000 -0.00601 0.00000 0.00000 133 15 H 1S 0.08804 -0.00329 0.00000 0.01500 0.03175 134 2S 0.15901 -0.04557 0.00000 0.16783 0.08865 135 16 H 1S -0.09325 -0.01462 0.00000 0.01067 0.01911 136 2S -0.11517 -0.11890 0.00000 0.33505 0.02314 137 17 O 1S -0.00138 0.00278 -0.00234 -0.00267 -0.03527 138 2S -0.00280 -0.00537 0.00574 -0.01226 0.06050 139 2PX -0.14425 -0.02808 -0.07247 0.00315 -0.14891 140 2PY -0.03023 -0.00368 0.01215 -0.00217 0.05968 141 2PZ 0.22288 0.09535 0.05656 0.00235 -0.07718 142 3S 0.02304 -0.02557 -0.00066 0.06645 0.39624 143 3PX -0.12329 -0.02385 -0.08237 -0.01573 -0.22195 144 3PY -0.02544 -0.00557 -0.01119 -0.03116 0.11614 145 3PZ 0.18683 0.10122 0.07906 0.00378 -0.12361 146 4XX -0.00185 -0.00327 -0.01079 -0.00811 -0.01129 147 4YY -0.00393 0.00054 -0.00071 -0.00584 -0.00622 148 4ZZ 0.00010 0.00418 0.00840 -0.00723 -0.00872 149 4XY -0.00531 0.00101 -0.00168 -0.00283 -0.00081 150 4XZ -0.00122 0.00172 -0.00164 -0.00303 0.00098 151 4YZ 0.00385 -0.00190 0.00109 -0.00212 -0.00161 152 18 C 1S -0.01523 0.00543 0.01859 0.05072 0.04032 153 2S 0.03411 -0.01321 -0.03524 -0.06973 -0.05993 154 2PX 0.05716 -0.00436 -0.04608 0.03315 0.15240 155 2PY 0.00312 0.03285 -0.03365 -0.06026 -0.03638 156 2PZ 0.02530 -0.03876 -0.04705 0.11942 -0.04799 157 3S 0.10902 -0.02069 -0.17729 -0.71584 -0.59361 158 3PX 0.02210 -0.02596 -0.02193 0.08723 0.44670 159 3PY 0.02796 0.02360 -0.08184 -0.17713 -0.19604 160 3PZ 0.02884 -0.06347 -0.06256 0.30542 -0.14423 161 4XX -0.00556 0.01795 0.00209 0.00478 0.01318 162 4YY 0.00340 -0.00589 -0.00052 -0.00146 -0.00288 163 4ZZ 0.00203 -0.01139 0.00177 0.00822 -0.00116 164 4XY 0.00050 -0.00025 -0.00225 -0.00299 -0.00991 165 4XZ 0.00337 0.00072 -0.00244 -0.00174 -0.00968 166 4YZ 0.00107 -0.00632 -0.00214 -0.01041 0.00651 167 19 H 1S -0.02804 0.05352 0.01303 0.01044 0.07427 168 2S -0.08190 0.16297 0.11702 0.30535 0.93748 169 20 H 1S 0.00582 -0.02350 0.00955 0.04242 -0.03098 170 2S -0.00160 -0.14467 0.04677 0.76303 0.02100 171 21 C 1S -0.01523 0.00543 -0.01859 0.05072 0.04033 172 2S 0.03411 -0.01320 0.03524 -0.06973 -0.05994 173 2PX 0.05716 -0.00436 0.04608 0.03315 0.15240 174 2PY -0.00312 -0.03285 -0.03365 0.06027 0.03638 175 2PZ 0.02530 -0.03876 0.04705 0.11942 -0.04799 176 3S 0.10902 -0.02069 0.17729 -0.71584 -0.59371 177 3PX 0.02210 -0.02597 0.02193 0.08725 0.44670 178 3PY -0.02796 -0.02359 -0.08184 0.17715 0.19602 179 3PZ 0.02884 -0.06346 0.06257 0.30541 -0.14425 180 4XX -0.00556 0.01795 -0.00209 0.00478 0.01318 181 4YY 0.00340 -0.00589 0.00052 -0.00146 -0.00288 182 4ZZ 0.00203 -0.01139 -0.00177 0.00822 -0.00116 183 4XY -0.00050 0.00025 -0.00225 0.00299 0.00991 184 4XZ 0.00337 0.00072 0.00244 -0.00174 -0.00969 185 4YZ -0.00107 0.00632 -0.00214 0.01041 -0.00650 186 22 H 1S 0.00582 -0.02350 -0.00955 0.04242 -0.03099 187 2S -0.00160 -0.14466 -0.04676 0.76304 0.02104 188 23 H 1S -0.02804 0.05352 -0.01304 0.01044 0.07428 189 2S -0.08190 0.16297 -0.11703 0.30535 0.93753 46 47 48 49 50 V V V V V Eigenvalues -- 0.10697 0.11331 0.12969 0.13653 0.14143 1 1 C 1S 0.01617 0.03673 -0.00224 -0.01908 -0.01377 2 2S -0.03350 -0.05959 0.02813 0.00436 0.02944 3 2PX 0.06720 -0.10176 -0.10743 -0.00494 -0.20183 4 2PY 0.00879 -0.07366 -0.05257 0.06481 0.00841 5 2PZ -0.02436 -0.09856 -0.00793 0.09590 0.10411 6 3S -0.18003 -0.69152 -0.22797 0.41469 0.11462 7 3PX 0.10964 -0.12230 -0.19687 0.04794 -0.29517 8 3PY -0.07007 -0.28259 0.08668 0.09566 -0.05186 9 3PZ -0.09008 -0.20516 0.00624 0.18594 0.27482 10 4XX 0.00257 0.00748 0.00316 0.00337 -0.00695 11 4YY 0.00577 -0.00332 -0.01050 -0.00357 -0.00218 12 4ZZ -0.00581 -0.00016 0.00776 -0.00590 0.00592 13 4XY 0.00160 0.00188 -0.00205 -0.00301 -0.00637 14 4XZ 0.00045 0.00187 -0.00051 -0.00517 -0.00493 15 4YZ -0.00224 0.00462 0.00173 -0.01210 0.00573 16 2 C 1S -0.00149 -0.00360 0.01947 -0.03273 -0.03056 17 2S -0.00522 0.00103 -0.02573 0.04551 0.04951 18 2PX -0.08020 -0.04435 0.04852 0.04470 0.18815 19 2PY 0.07231 -0.03206 -0.17732 0.08184 -0.00098 20 2PZ 0.06628 0.00234 -0.05234 -0.02460 -0.14919 21 3S 0.10516 0.08325 -0.39269 0.47568 0.47013 22 3PX -0.04425 -0.03015 0.01518 0.09573 0.33433 23 3PY 0.14939 -0.07664 -0.54776 0.28666 0.04088 24 3PZ 0.19696 0.15062 -0.14196 -0.13681 -0.15764 25 4XX 0.00648 -0.00455 -0.00044 -0.00022 -0.01774 26 4YY -0.00221 0.00606 0.00274 -0.01080 0.00434 27 4ZZ -0.00395 -0.00187 0.00126 0.00310 0.00486 28 4XY -0.00282 -0.00203 0.00750 0.00203 0.01153 29 4XZ 0.00318 -0.00377 -0.00419 0.00013 0.00116 30 4YZ 0.00504 -0.00345 -0.00726 0.00068 -0.00366 31 3 C 1S 0.00148 -0.00360 -0.01947 -0.03273 0.03058 32 2S 0.00523 0.00103 0.02572 0.04551 -0.04955 33 2PX 0.08020 -0.04435 -0.04852 0.04468 -0.18817 34 2PY 0.07230 0.03207 -0.17731 -0.08184 -0.00096 35 2PZ -0.06629 0.00234 0.05234 -0.02459 0.14921 36 3S -0.10514 0.08322 0.39266 0.47564 -0.47044 37 3PX 0.04426 -0.03016 -0.01516 0.09571 -0.33443 38 3PY 0.14939 0.07666 -0.54773 -0.28665 0.04099 39 3PZ -0.19700 0.15062 0.14196 -0.13680 0.15769 40 4XX -0.00648 -0.00455 0.00044 -0.00022 0.01774 41 4YY 0.00221 0.00606 -0.00274 -0.01080 -0.00434 42 4ZZ 0.00395 -0.00187 -0.00126 0.00310 -0.00486 43 4XY -0.00282 0.00203 0.00750 -0.00203 0.01153 44 4XZ -0.00317 -0.00377 0.00419 0.00013 -0.00116 45 4YZ 0.00504 0.00345 -0.00726 -0.00068 -0.00366 46 4 C 1S -0.01617 0.03673 0.00224 -0.01908 0.01376 47 2S 0.03350 -0.05959 -0.02813 0.00436 -0.02944 48 2PX -0.06720 -0.10176 0.10742 -0.00492 0.20183 49 2PY 0.00878 0.07367 -0.05257 -0.06481 0.00840 50 2PZ 0.02437 -0.09856 0.00792 0.09589 -0.10411 51 3S 0.18008 -0.69153 0.22797 0.41467 -0.11449 52 3PX -0.10964 -0.12230 0.19686 0.04796 0.29518 53 3PY -0.07009 0.28259 0.08667 -0.09567 -0.05193 54 3PZ 0.09011 -0.20517 -0.00624 0.18591 -0.27483 55 4XX -0.00257 0.00748 -0.00316 0.00337 0.00695 56 4YY -0.00577 -0.00332 0.01050 -0.00357 0.00218 57 4ZZ 0.00581 -0.00016 -0.00776 -0.00590 -0.00592 58 4XY 0.00160 -0.00188 -0.00205 0.00301 -0.00637 59 4XZ -0.00045 0.00187 0.00051 -0.00517 0.00493 60 4YZ -0.00224 -0.00462 0.00173 0.01211 0.00573 61 5 H 1S -0.00347 0.01066 0.00164 -0.05628 -0.01023 62 2S 0.10988 0.78411 0.20061 -0.53890 -0.12393 63 6 H 1S 0.00347 0.01066 -0.00164 -0.05628 0.01022 64 2S -0.10994 0.78412 -0.20061 -0.53889 0.12385 65 7 C 1S -0.05964 -0.01141 0.04208 0.02098 0.01257 66 2S 0.12836 0.00042 -0.05986 -0.05258 -0.02382 67 2PX 0.05214 -0.07394 0.15015 0.00316 0.18659 68 2PY 0.11648 0.05194 0.01517 -0.04361 -0.02110 69 2PZ 0.03867 -0.07500 0.07340 0.03082 -0.21292 70 3S 0.46429 0.32863 -0.66897 -0.28878 -0.07953 71 3PX -0.02611 -0.09399 0.40798 0.06384 0.25685 72 3PY 0.38576 0.17936 0.06679 -0.14766 0.11444 73 3PZ -0.17009 -0.14842 0.35587 0.05630 -0.41656 74 4XX -0.01064 0.00212 0.00751 0.00121 0.00293 75 4YY 0.00109 -0.00313 0.01281 -0.00334 -0.00095 76 4ZZ -0.00366 0.00080 -0.00282 0.00442 0.00449 77 4XY 0.00507 0.00655 0.00794 -0.00421 0.00665 78 4XZ -0.00750 0.00231 -0.00182 0.00048 -0.00677 79 4YZ -0.00082 0.00420 0.00697 -0.00181 -0.00657 80 8 H 1S -0.05134 -0.01492 -0.01758 0.01406 -0.00560 81 2S -0.70579 -0.44544 0.60528 0.33595 -0.28219 82 9 C 1S 0.05964 -0.01141 -0.04208 0.02098 -0.01258 83 2S -0.12834 0.00041 0.05986 -0.05258 0.02382 84 2PX -0.05211 -0.07396 -0.15012 0.00316 -0.18653 85 2PY 0.11649 -0.05192 0.01519 0.04360 -0.02111 86 2PZ -0.03863 -0.07500 -0.07338 0.03084 0.21298 87 3S -0.46428 0.32860 0.66892 -0.28879 0.07963 88 3PX 0.02622 -0.09401 -0.40793 0.06383 -0.25669 89 3PY 0.38575 -0.17930 0.06683 0.14766 0.11438 90 3PZ 0.17019 -0.14840 -0.35583 0.05635 0.41671 91 4XX 0.01064 0.00212 -0.00751 0.00121 -0.00293 92 4YY -0.00109 -0.00313 -0.01281 -0.00334 0.00096 93 4ZZ 0.00366 0.00080 0.00282 0.00442 -0.00449 94 4XY 0.00507 -0.00655 0.00794 0.00421 0.00665 95 4XZ 0.00750 0.00231 0.00182 0.00048 0.00676 96 4YZ -0.00082 -0.00420 0.00697 0.00181 -0.00657 97 10 H 1S 0.05136 -0.01491 0.01759 0.01406 0.00563 98 2S 0.70591 -0.44537 -0.60517 0.33598 0.28234 99 11 H 1S 0.01112 0.01844 -0.02395 -0.03546 -0.03702 100 2S 0.20949 0.13063 -0.80255 -0.62248 0.25905 101 12 H 1S -0.01113 0.01844 0.02395 -0.03546 0.03702 102 2S -0.20953 0.13059 0.80259 -0.62250 -0.25876 103 13 O 1S 0.06465 0.00059 0.04406 -0.00372 0.00141 104 2S -0.10601 -0.00363 -0.05086 -0.01054 0.00167 105 2PX -0.02685 -0.03809 -0.08537 0.02030 -0.05931 106 2PY 0.11847 -0.00673 0.04328 0.00944 0.01531 107 2PZ -0.06118 0.01072 -0.06021 -0.00686 0.07923 108 3S -0.67885 -0.02005 -0.59347 0.06544 -0.01876 109 3PX -0.08045 -0.01244 -0.08343 0.06222 -0.06540 110 3PY 0.19585 0.00154 0.16038 0.02373 0.00259 111 3PZ -0.09337 0.05958 -0.08930 -0.02047 0.10288 112 4XX 0.03114 -0.00433 0.01704 -0.00917 -0.00573 113 4YY 0.00537 -0.00136 0.01318 -0.00745 0.00237 114 4ZZ 0.02318 -0.00058 0.02015 -0.00535 0.00952 115 4XY 0.00152 -0.00284 -0.00349 0.00568 0.00112 116 4XZ 0.01006 -0.00781 0.00479 -0.01006 0.00480 117 4YZ 0.00259 0.00067 -0.00059 -0.00049 -0.00112 118 14 C 1S 0.00000 0.06117 0.00000 0.08781 0.00000 119 2S 0.00000 -0.08463 0.00000 -0.15531 0.00000 120 2PX 0.00001 -0.11777 0.00000 -0.24992 -0.00002 121 2PY 0.35022 0.00002 0.27909 0.00000 0.02841 122 2PZ 0.00001 -0.20051 0.00001 -0.00567 0.00001 123 3S 0.00005 -1.04914 -0.00002 -1.29776 0.00007 124 3PX 0.00003 -0.28573 0.00000 -0.64955 -0.00005 125 3PY 0.83194 0.00006 0.61844 -0.00001 0.00770 126 3PZ 0.00004 -0.52531 0.00002 -0.02540 0.00002 127 4XX 0.00000 0.00595 0.00000 0.00980 0.00000 128 4YY 0.00000 -0.00074 0.00000 -0.00007 0.00000 129 4ZZ 0.00000 0.00885 0.00000 0.00869 0.00000 130 4XY 0.02334 0.00000 0.01177 0.00000 -0.00272 131 4XZ 0.00000 -0.00706 0.00000 -0.00658 0.00000 132 4YZ 0.01649 0.00000 0.01110 0.00000 0.00884 133 15 H 1S -0.00001 0.04423 0.00000 0.06467 0.00000 134 2S -0.00004 0.61500 0.00003 1.44830 0.00003 135 16 H 1S 0.00000 0.04786 0.00000 0.05233 -0.00001 136 2S -0.00005 1.08706 -0.00001 0.50250 -0.00008 137 17 O 1S -0.06464 0.00059 -0.04406 -0.00372 -0.00139 138 2S 0.10600 -0.00361 0.05085 -0.01054 -0.00170 139 2PX 0.02689 -0.03809 0.08538 0.02030 0.05936 140 2PY 0.11845 0.00674 0.04327 -0.00944 0.01527 141 2PZ 0.06121 0.01072 0.06022 -0.00687 -0.07920 142 3S 0.67875 -0.01998 0.59345 0.06542 0.01850 143 3PX 0.08051 -0.01243 0.08345 0.06222 0.06551 144 3PY 0.19581 -0.00152 0.16036 -0.02374 0.00251 145 3PZ 0.09341 0.05958 0.08932 -0.02049 -0.10284 146 4XX -0.03114 -0.00434 -0.01704 -0.00917 0.00573 147 4YY -0.00537 -0.00136 -0.01318 -0.00745 -0.00237 148 4ZZ -0.02318 -0.00059 -0.02015 -0.00535 -0.00951 149 4XY 0.00152 0.00284 -0.00349 -0.00568 0.00112 150 4XZ -0.01006 -0.00781 -0.00479 -0.01006 -0.00480 151 4YZ 0.00260 -0.00067 -0.00059 0.00049 -0.00112 152 18 C 1S -0.02922 -0.01232 0.01928 0.00454 -0.04706 153 2S 0.02904 -0.00144 -0.00083 0.00189 0.04157 154 2PX -0.00070 -0.05181 0.01852 -0.00735 -0.01720 155 2PY 0.04789 0.03258 -0.06461 -0.01579 -0.03759 156 2PZ -0.04356 -0.09433 0.05343 0.03692 -0.10313 157 3S 0.51532 0.33832 -0.53748 -0.15974 0.85672 158 3PX -0.06263 -0.08193 0.01395 -0.01706 -0.07155 159 3PY 0.05676 0.11562 0.00364 -0.11403 -0.26743 160 3PZ -0.11928 -0.24224 0.10725 0.13001 -0.33006 161 4XX -0.01049 -0.00091 0.00648 0.00237 0.00924 162 4YY 0.00013 -0.00333 -0.00411 0.00025 -0.01042 163 4ZZ 0.00395 -0.00043 0.00086 -0.00204 -0.00916 164 4XY 0.00025 -0.00034 -0.00054 0.00614 0.00035 165 4XZ 0.00293 0.00663 0.00062 -0.00326 -0.00023 166 4YZ 0.00075 0.00269 -0.00180 0.00231 -0.00642 167 19 H 1S -0.04188 -0.00867 0.01942 0.00230 0.03881 168 2S -0.27868 -0.13717 0.20462 -0.00774 -0.03563 169 20 H 1S 0.01969 -0.01370 0.00122 -0.00358 -0.02961 170 2S -0.28644 -0.42241 0.31961 0.19899 -0.61054 171 21 C 1S 0.02921 -0.01232 -0.01928 0.00454 0.04706 172 2S -0.02902 -0.00144 0.00083 0.00189 -0.04156 173 2PX 0.00066 -0.05181 -0.01851 -0.00735 0.01729 174 2PY 0.04788 -0.03258 -0.06461 0.01579 -0.03758 175 2PZ 0.04358 -0.09431 -0.05345 0.03692 0.10306 176 3S -0.51519 0.33824 0.53752 -0.15979 -0.85672 177 3PX 0.06252 -0.08194 -0.01393 -0.01703 0.07174 178 3PY 0.05672 -0.11563 0.00362 0.11402 -0.26746 179 3PZ 0.11933 -0.24221 -0.10728 0.13001 0.32986 180 4XX 0.01049 -0.00090 -0.00648 0.00237 -0.00924 181 4YY -0.00013 -0.00333 0.00411 0.00025 0.01043 182 4ZZ -0.00395 -0.00043 -0.00086 -0.00204 0.00916 183 4XY 0.00024 0.00034 -0.00054 -0.00614 0.00036 184 4XZ -0.00293 0.00663 -0.00062 -0.00326 0.00023 185 4YZ 0.00075 -0.00269 -0.00180 -0.00231 -0.00642 186 22 H 1S -0.01968 -0.01370 -0.00123 -0.00358 0.02959 187 2S 0.28647 -0.42236 -0.31969 0.19901 0.61023 188 23 H 1S 0.04186 -0.00867 -0.01942 0.00230 -0.03879 189 2S 0.27844 -0.13715 -0.20457 -0.00772 0.03599 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18604 1 1 C 1S 0.01309 0.01667 0.05172 0.00920 -0.02700 2 2S -0.01261 -0.02712 -0.07404 -0.05188 0.02310 3 2PX 0.01417 0.01532 -0.03875 0.01964 -0.03706 4 2PY -0.02647 -0.03868 -0.06017 -0.00277 0.05871 5 2PZ 0.01391 -0.00084 -0.09043 0.05611 0.04581 6 3S -0.23141 -0.28285 -0.98563 -0.06039 0.43084 7 3PX -0.00304 0.03100 -0.16752 0.07064 -0.01271 8 3PY -0.15330 -0.18999 -0.02683 -0.02994 0.12409 9 3PZ 0.01318 -0.01095 -0.38668 0.12323 0.06327 10 4XX -0.00026 0.00269 0.00222 0.00544 0.00182 11 4YY -0.00131 -0.00180 0.00012 -0.00691 0.00045 12 4ZZ 0.00415 -0.00060 0.00304 -0.00484 -0.01049 13 4XY 0.00195 -0.00874 -0.00116 -0.00307 0.00414 14 4XZ 0.00622 0.00216 0.00125 -0.00144 -0.00566 15 4YZ -0.00479 -0.00657 -0.00154 -0.00384 -0.01010 16 2 C 1S -0.04517 -0.05847 0.02853 -0.01729 0.03748 17 2S 0.06981 0.06894 -0.02213 0.00508 -0.03985 18 2PX 0.03337 -0.07516 -0.02978 -0.03617 0.09660 19 2PY 0.03743 0.07836 -0.14599 0.00965 0.02413 20 2PZ -0.03484 -0.00051 0.06726 -0.00613 0.03765 21 3S 0.65970 1.02668 -0.65443 0.37449 -0.68202 22 3PX 0.13828 -0.22410 0.02195 -0.08370 0.33936 23 3PY 0.22570 0.29897 -0.38275 -0.04166 0.17131 24 3PZ -0.09648 -0.05398 0.30906 0.04656 0.11928 25 4XX -0.00075 -0.00301 0.00108 0.00552 0.00510 26 4YY 0.00119 -0.00442 0.00834 -0.00335 -0.00751 27 4ZZ -0.00889 -0.00401 -0.00301 -0.00636 0.00997 28 4XY 0.00617 -0.00342 0.00653 0.00456 0.00420 29 4XZ -0.00174 -0.00347 -0.00369 -0.00433 0.00187 30 4YZ -0.00435 0.00152 0.00846 0.00226 0.00145 31 3 C 1S -0.04516 -0.05848 -0.02852 -0.01728 0.03747 32 2S 0.06979 0.06896 0.02211 0.00508 -0.03984 33 2PX 0.03327 -0.07514 0.02979 -0.03617 0.09660 34 2PY -0.03745 -0.07841 -0.14596 -0.00963 -0.02415 35 2PZ -0.03476 -0.00054 -0.06727 -0.00612 0.03765 36 3S 0.65949 1.02691 0.65423 0.37439 -0.68192 37 3PX 0.13812 -0.22408 -0.02190 -0.08368 0.33935 38 3PY -0.22571 -0.29910 -0.38262 0.04171 -0.17137 39 3PZ -0.09638 -0.05408 -0.30905 0.04661 0.11924 40 4XX -0.00074 -0.00301 -0.00108 0.00552 0.00510 41 4YY 0.00119 -0.00443 -0.00834 -0.00335 -0.00751 42 4ZZ -0.00890 -0.00401 0.00301 -0.00636 0.00997 43 4XY -0.00616 0.00342 0.00653 -0.00456 -0.00420 44 4XZ -0.00174 -0.00347 0.00369 -0.00433 0.00187 45 4YZ 0.00435 -0.00152 0.00846 -0.00226 -0.00145 46 4 C 1S 0.01310 0.01666 -0.05172 0.00921 -0.02701 47 2S -0.01262 -0.02710 0.07404 -0.05189 0.02310 48 2PX 0.01428 0.01533 0.03875 0.01963 -0.03705 49 2PY 0.02647 0.03866 -0.06017 0.00277 -0.05871 50 2PZ 0.01386 -0.00082 0.09043 0.05609 0.04582 51 3S -0.23146 -0.28257 0.98563 -0.06053 0.43092 52 3PX -0.00287 0.03103 0.16752 0.07062 -0.01270 53 3PY 0.15328 0.18999 -0.02687 0.02995 -0.12408 54 3PZ 0.01306 -0.01084 0.38669 0.12318 0.06329 55 4XX -0.00025 0.00269 -0.00222 0.00544 0.00182 56 4YY -0.00131 -0.00180 -0.00012 -0.00691 0.00045 57 4ZZ 0.00414 -0.00060 -0.00304 -0.00484 -0.01049 58 4XY -0.00195 0.00874 -0.00116 0.00307 -0.00414 59 4XZ 0.00622 0.00216 -0.00125 -0.00144 -0.00566 60 4YZ 0.00479 0.00657 -0.00154 0.00384 0.01010 61 5 H 1S 0.01343 -0.01262 0.02310 -0.01695 -0.06910 62 2S 0.14527 0.20835 0.87433 -0.11478 -0.42987 63 6 H 1S 0.01343 -0.01263 -0.02309 -0.01695 -0.06910 64 2S 0.14531 0.20810 -0.87433 -0.11466 -0.42993 65 7 C 1S 0.01081 -0.01989 -0.02834 -0.04001 0.02162 66 2S -0.00675 0.04549 0.04857 0.05366 -0.04669 67 2PX -0.10273 0.11934 -0.07357 0.04089 -0.02487 68 2PY 0.01140 0.04758 -0.00582 0.08502 -0.07701 69 2PZ -0.11825 0.10411 -0.05510 -0.02595 0.01243 70 3S -0.11305 0.11605 0.30298 0.76947 -0.31492 71 3PX -0.28970 0.22751 -0.24039 0.10636 -0.04041 72 3PY -0.07276 0.00851 0.17619 0.40389 -0.13368 73 3PZ -0.30214 0.20462 -0.23365 -0.09217 0.01471 74 4XX 0.00517 -0.00509 -0.00198 -0.00809 0.00136 75 4YY -0.00738 0.00156 -0.01034 0.00821 0.00170 76 4ZZ 0.00023 -0.00045 0.00075 -0.00129 -0.00029 77 4XY 0.00585 -0.01665 -0.00395 -0.00031 0.00090 78 4XZ 0.00598 -0.00650 0.00024 -0.01394 0.00121 79 4YZ 0.01845 -0.01319 -0.00494 0.00331 0.00891 80 8 H 1S -0.04903 0.05132 -0.00370 -0.05489 -0.01605 81 2S -0.37284 0.20895 -0.47879 -0.74103 0.29688 82 9 C 1S 0.01080 -0.01988 0.02834 -0.04002 0.02162 83 2S -0.00672 0.04547 -0.04857 0.05367 -0.04669 84 2PX -0.10284 0.11938 0.07354 0.04088 -0.02486 85 2PY -0.01141 -0.04758 -0.00583 -0.08502 0.07701 86 2PZ -0.11814 0.10411 0.05506 -0.02598 0.01244 87 3S -0.11294 0.11595 -0.30286 0.76957 -0.31495 88 3PX -0.28989 0.22761 0.24035 0.10631 -0.04038 89 3PY 0.07282 -0.00846 0.17609 -0.40392 0.13369 90 3PZ -0.30196 0.20468 0.23357 -0.09228 0.01474 91 4XX 0.00516 -0.00509 0.00198 -0.00809 0.00136 92 4YY -0.00737 0.00156 0.01034 0.00821 0.00171 93 4ZZ 0.00023 -0.00045 -0.00075 -0.00129 -0.00029 94 4XY -0.00584 0.01665 -0.00395 0.00031 -0.00090 95 4XZ 0.00599 -0.00650 -0.00024 -0.01394 0.00121 96 4YZ -0.01845 0.01319 -0.00495 -0.00331 -0.00891 97 10 H 1S -0.04903 0.05132 0.00368 -0.05489 -0.01605 98 2S -0.37277 0.20910 0.47857 -0.74118 0.29692 99 11 H 1S 0.00254 -0.03418 -0.05454 -0.01234 -0.01800 100 2S -0.53245 -0.75095 -0.85828 -0.09843 0.03702 101 12 H 1S 0.00256 -0.03416 0.05455 -0.01235 -0.01799 102 2S -0.53252 -0.75065 0.85851 -0.09855 0.03715 103 13 O 1S -0.03812 0.00159 -0.01859 0.06948 0.00895 104 2S 0.05734 -0.01161 0.01212 -0.09100 -0.02121 105 2PX -0.10420 0.10894 0.05684 -0.00154 -0.09360 106 2PY -0.07615 -0.04645 -0.04476 0.22153 0.06596 107 2PZ -0.03869 0.13129 0.02910 0.00768 0.00004 108 3S 0.48347 0.02095 0.28681 -0.92441 -0.09985 109 3PX -0.21312 0.16695 0.05285 0.02620 -0.20378 110 3PY -0.17382 -0.11640 -0.09525 0.42281 0.14242 111 3PZ -0.06326 0.22480 0.06184 0.02172 0.02655 112 4XX -0.00814 0.00387 -0.01303 0.02584 0.00139 113 4YY -0.00989 -0.00425 -0.00655 0.01812 0.00157 114 4ZZ -0.01322 -0.00248 -0.01266 0.03067 -0.00314 115 4XY -0.00025 0.00278 0.00089 -0.01121 -0.00682 116 4XZ 0.00501 0.00641 -0.00319 -0.00716 -0.00852 117 4YZ 0.00384 0.00462 0.00293 -0.00497 0.00581 118 14 C 1S 0.00328 0.04575 -0.00002 -0.09952 -0.01800 119 2S 0.00361 -0.08262 0.00003 0.16287 0.02230 120 2PX 0.12761 0.25893 -0.00007 -0.20274 0.14232 121 2PY 0.00002 -0.00003 -0.14255 0.00002 0.00000 122 2PZ -0.01907 -0.09247 0.00002 -0.17902 -0.37204 123 3S -0.00161 -0.50674 0.00016 1.09632 0.18545 124 3PX 0.33583 0.73017 -0.00020 -0.62708 0.39848 125 3PY 0.00003 -0.00007 -0.31291 0.00006 -0.00001 126 3PZ -0.07157 -0.21002 0.00004 -0.55694 -1.04638 127 4XX -0.00235 -0.00812 0.00000 -0.00408 -0.00232 128 4YY -0.00325 0.01760 0.00000 -0.01307 -0.01217 129 4ZZ 0.00157 -0.00658 0.00000 0.00482 0.01538 130 4XY 0.00000 0.00000 -0.00825 0.00000 0.00000 131 4XZ 0.00581 0.00770 0.00000 -0.02568 -0.00741 132 4YZ 0.00000 0.00000 -0.00885 0.00000 0.00000 133 15 H 1S -0.00341 -0.05622 0.00001 0.01123 -0.01467 134 2S -0.41162 -0.74436 0.00017 -0.11567 -1.05465 135 16 H 1S 0.01299 -0.01573 0.00000 0.01770 0.08548 136 2S 0.20435 0.72190 -0.00019 -0.08744 1.35021 137 17 O 1S -0.03813 0.00159 0.01860 0.06947 0.00896 138 2S 0.05734 -0.01161 -0.01212 -0.09100 -0.02121 139 2PX -0.10415 0.10892 -0.05687 -0.00153 -0.09361 140 2PY 0.07617 0.04642 -0.04481 -0.22153 -0.06596 141 2PZ -0.03872 0.13128 -0.02914 0.00768 0.00004 142 3S 0.48354 0.02083 -0.28696 -0.92434 -0.09989 143 3PX -0.21307 0.16693 -0.05288 0.02621 -0.20379 144 3PY 0.17384 0.11635 -0.09534 -0.42279 -0.14243 145 3PZ -0.06329 0.22478 -0.06192 0.02172 0.02653 146 4XX -0.00814 0.00387 0.01304 0.02584 0.00140 147 4YY -0.00989 -0.00425 0.00655 0.01811 0.00157 148 4ZZ -0.01323 -0.00247 0.01267 0.03067 -0.00314 149 4XY 0.00025 -0.00278 0.00089 0.01121 0.00682 150 4XZ 0.00501 0.00641 0.00319 -0.00716 -0.00852 151 4YZ -0.00384 -0.00462 0.00293 0.00497 -0.00581 152 18 C 1S 0.01707 0.03897 -0.06429 0.03500 -0.03900 153 2S -0.03008 -0.02782 0.07237 -0.03371 0.03694 154 2PX -0.15785 0.05570 -0.01611 0.05498 0.03735 155 2PY 0.00026 -0.07093 -0.09853 -0.04458 0.04708 156 2PZ 0.16149 -0.07814 -0.02044 0.05217 0.03200 157 3S -0.21227 -0.75416 1.06850 -0.65808 0.70927 158 3PX -0.37796 0.04633 -0.01433 0.00036 0.24718 159 3PY -0.13085 -0.31184 -0.25762 -0.20850 0.22652 160 3PZ 0.41207 -0.23346 -0.12270 0.12096 0.22610 161 4XX 0.00221 0.00161 0.00062 -0.00512 -0.00200 162 4YY -0.00559 0.00174 -0.01863 -0.00106 0.00099 163 4ZZ 0.00608 0.00609 0.00707 0.01326 -0.00684 164 4XY 0.00889 0.00608 -0.00270 0.00092 -0.00490 165 4XZ 0.00389 0.00511 0.00336 0.00542 -0.01150 166 4YZ -0.00481 0.01146 -0.00139 -0.00220 -0.00464 167 19 H 1S -0.03818 -0.00365 -0.00966 -0.02973 0.02811 168 2S -0.61794 0.52302 -0.28284 0.24394 -0.11860 169 20 H 1S 0.03950 -0.01062 0.01419 0.05410 -0.00011 170 2S 0.75633 0.04381 -0.34125 0.55028 -0.13814 171 21 C 1S 0.01709 0.03900 0.06429 0.03498 -0.03899 172 2S -0.03010 -0.02785 -0.07237 -0.03370 0.03693 173 2PX -0.15784 0.05571 0.01609 0.05497 0.03736 174 2PY -0.00028 0.07089 -0.09854 0.04459 -0.04709 175 2PZ 0.16153 -0.07814 0.02047 0.05216 0.03200 176 3S -0.21260 -0.75451 -1.06841 -0.65787 0.70908 177 3PX -0.37790 0.04637 0.01427 0.00036 0.24721 178 3PY 0.13071 0.31176 -0.25767 0.20853 -0.22655 179 3PZ 0.41222 -0.23345 0.12279 0.12094 0.22609 180 4XX 0.00220 0.00161 -0.00062 -0.00512 -0.00200 181 4YY -0.00558 0.00175 0.01863 -0.00106 0.00099 182 4ZZ 0.00608 0.00609 -0.00707 0.01326 -0.00684 183 4XY -0.00889 -0.00608 -0.00270 -0.00092 0.00490 184 4XZ 0.00390 0.00511 -0.00336 0.00542 -0.01151 185 4YZ 0.00480 -0.01146 -0.00139 0.00220 0.00464 186 22 H 1S 0.03951 -0.01063 -0.01418 0.05410 -0.00011 187 2S 0.75656 0.04388 0.34135 0.55020 -0.13809 188 23 H 1S -0.03820 -0.00364 0.00965 -0.02973 0.02811 189 2S -0.61798 0.52317 0.28269 0.24386 -0.11852 56 57 58 59 60 V V V V V Eigenvalues -- 0.19399 0.20105 0.20492 0.24265 0.24355 1 1 C 1S -0.03359 0.07094 0.01929 -0.02440 0.01709 2 2S 0.07483 -0.13387 -0.00761 0.02801 -0.03087 3 2PX 0.01849 -0.06363 -0.03708 0.00561 -0.03420 4 2PY 0.04171 -0.02076 -0.04211 -0.07444 -0.11591 5 2PZ 0.06599 -0.04133 -0.05679 0.07766 -0.10083 6 3S 0.35131 -0.57422 -0.43271 0.54433 -0.53033 7 3PX 0.18150 -0.46547 -0.05094 0.14653 -0.31999 8 3PY 0.24641 -0.34617 -0.20217 -0.30292 -0.40845 9 3PZ 0.38904 -0.56923 -0.07915 0.33104 -0.42447 10 4XX 0.00324 0.00007 0.00029 0.00183 -0.00028 11 4YY -0.00175 0.01706 0.00030 -0.01369 0.00989 12 4ZZ -0.00321 0.00279 0.00444 0.00728 -0.01124 13 4XY 0.00130 -0.00466 -0.00361 0.00080 0.00443 14 4XZ 0.00114 0.00200 0.00175 0.00594 -0.01036 15 4YZ 0.00246 -0.00578 0.00419 0.00515 -0.00699 16 2 C 1S 0.03145 -0.05073 -0.04996 -0.02330 0.03328 17 2S -0.05344 0.10507 0.06684 0.02918 -0.03708 18 2PX -0.02318 0.02595 -0.06354 -0.00875 0.16158 19 2PY 0.02495 0.10982 0.03917 -0.04418 0.20696 20 2PZ 0.04457 0.02307 -0.03732 -0.05969 0.09857 21 3S -0.26448 0.43554 0.83389 0.55474 -0.61504 22 3PX 0.09877 0.32120 -0.06279 0.02288 0.70537 23 3PY -0.14324 0.81630 0.15144 -0.17906 1.01585 24 3PZ -0.01844 -0.05997 -0.08954 -0.23683 0.48391 25 4XX 0.00813 -0.00182 -0.00988 -0.00008 0.00495 26 4YY -0.00370 0.00090 0.00073 0.01208 0.00166 27 4ZZ 0.00299 -0.00890 -0.00052 -0.01494 -0.00225 28 4XY 0.00487 0.00628 -0.00613 0.00759 0.00509 29 4XZ 0.00290 -0.00991 0.00114 -0.00510 -0.00092 30 4YZ -0.00386 0.00693 -0.00607 -0.00646 0.00238 31 3 C 1S -0.03145 0.05073 -0.04996 0.02338 0.03324 32 2S 0.05344 -0.10505 0.06686 -0.02927 -0.03702 33 2PX 0.02319 -0.02596 -0.06354 0.00911 0.16155 34 2PY 0.02495 0.10980 -0.03919 -0.04463 -0.20689 35 2PZ -0.04458 -0.02307 -0.03731 0.05991 0.09845 36 3S 0.26445 -0.43539 0.83396 -0.55619 -0.61373 37 3PX -0.09875 -0.32120 -0.06273 -0.02130 0.70550 38 3PY -0.14326 0.81623 -0.15160 -0.18127 -1.01556 39 3PZ 0.01843 0.05998 -0.08954 0.23792 0.48355 40 4XX -0.00813 0.00182 -0.00988 0.00010 0.00495 41 4YY 0.00370 -0.00090 0.00073 -0.01207 0.00169 42 4ZZ -0.00299 0.00890 -0.00053 0.01493 -0.00229 43 4XY 0.00487 0.00629 0.00613 0.00758 -0.00511 44 4XZ -0.00290 0.00991 0.00114 0.00510 -0.00093 45 4YZ -0.00386 0.00693 0.00607 -0.00647 -0.00237 46 4 C 1S 0.03359 -0.07093 0.01930 0.02444 0.01704 47 2S -0.07484 0.13387 -0.00764 -0.02808 -0.03081 48 2PX -0.01849 0.06362 -0.03709 -0.00569 -0.03414 49 2PY 0.04171 -0.02074 0.04212 -0.07419 0.11605 50 2PZ -0.06600 0.04131 -0.05680 -0.07788 -0.10061 51 3S -0.35132 0.57411 -0.43288 -0.54549 -0.52927 52 3PX -0.18152 0.46545 -0.05105 -0.14724 -0.31954 53 3PY 0.24643 -0.34612 0.20223 -0.30202 0.40902 54 3PZ -0.38906 0.56918 -0.07928 -0.33198 -0.42351 55 4XX -0.00324 -0.00007 0.00029 -0.00183 -0.00028 56 4YY 0.00175 -0.01706 0.00031 0.01372 0.00986 57 4ZZ 0.00321 -0.00279 0.00444 -0.00731 -0.01123 58 4XY 0.00130 -0.00466 0.00361 0.00079 -0.00443 59 4XZ -0.00114 -0.00200 0.00175 -0.00597 -0.01034 60 4YZ 0.00245 -0.00578 -0.00419 0.00517 0.00698 61 5 H 1S -0.02117 0.03315 0.02718 0.02505 -0.02406 62 2S -0.72828 1.10124 0.44695 -0.31404 0.86211 63 6 H 1S 0.02117 -0.03314 0.02718 -0.02510 -0.02401 64 2S 0.72833 -1.10111 0.44722 0.31593 0.86113 65 7 C 1S 0.03664 0.03642 0.05718 -0.04403 -0.01012 66 2S -0.03309 -0.06986 -0.09180 0.09110 0.02041 67 2PX -0.05387 0.01198 -0.04315 0.04974 0.03651 68 2PY 0.02954 -0.01766 -0.16549 -0.00999 0.02361 69 2PZ 0.14401 0.08255 0.03791 -0.12881 0.03978 70 3S -0.78186 -0.34285 -0.92145 0.67591 0.09694 71 3PX 0.08218 0.12429 -0.05272 -0.08727 -0.02591 72 3PY 0.18738 -0.34470 -0.40841 -0.09258 0.01480 73 3PZ 0.34441 0.24188 0.06007 -0.45873 0.03456 74 4XX -0.00081 0.00414 0.00226 -0.00539 -0.00334 75 4YY 0.01157 0.01006 0.00199 -0.00866 0.00155 76 4ZZ 0.00061 -0.00138 0.00317 0.00407 0.00010 77 4XY -0.00148 0.00026 0.01145 0.00012 -0.00580 78 4XZ 0.00300 0.00037 0.00397 -0.00711 -0.00058 79 4YZ 0.00509 0.00544 0.00231 -0.00459 -0.00357 80 8 H 1S 0.02485 0.02100 0.00537 -0.03985 0.00293 81 2S 0.57211 0.66024 0.85368 -0.70687 -0.02431 82 9 C 1S -0.03663 -0.03641 0.05719 0.04400 -0.01022 83 2S 0.03309 0.06983 -0.09183 -0.09106 0.02060 84 2PX 0.05386 -0.01199 -0.04315 -0.04965 0.03660 85 2PY 0.02955 -0.01761 0.16550 -0.01006 -0.02358 86 2PZ -0.14402 -0.08254 0.03796 0.12891 0.03951 87 3S 0.78185 0.34262 -0.92157 -0.67560 0.09846 88 3PX -0.08220 -0.12431 -0.05268 0.08722 -0.02616 89 3PY 0.18739 -0.34458 0.40851 -0.09266 -0.01448 90 3PZ -0.34443 -0.24187 0.06021 0.45880 0.03358 91 4XX 0.00081 -0.00414 0.00226 0.00538 -0.00335 92 4YY -0.01157 -0.01006 0.00199 0.00866 0.00153 93 4ZZ -0.00061 0.00138 0.00317 -0.00407 0.00011 94 4XY -0.00148 0.00025 -0.01145 0.00014 0.00580 95 4XZ -0.00300 -0.00037 0.00397 0.00711 -0.00060 96 4YZ 0.00508 0.00544 -0.00231 -0.00458 0.00358 97 10 H 1S -0.02485 -0.02100 0.00538 0.03985 0.00284 98 2S -0.57214 -0.66002 0.85391 0.70673 -0.02578 99 11 H 1S -0.01766 0.02932 -0.01687 -0.06539 -0.00972 100 2S -0.23857 1.09170 -0.51539 -0.08737 -0.92547 101 12 H 1S 0.01766 -0.02932 -0.01686 0.06537 -0.00989 102 2S 0.23857 -1.09183 -0.51518 0.08542 -0.92559 103 13 O 1S 0.00018 0.00067 0.00818 -0.00082 0.00927 104 2S -0.00339 0.00882 -0.00034 -0.01631 -0.02800 105 2PX 0.02406 -0.02816 -0.15024 0.02069 0.05770 106 2PY -0.03252 -0.00575 0.14779 0.03153 0.00739 107 2PZ -0.02514 -0.03230 -0.11253 0.04658 -0.01726 108 3S 0.00638 -0.05807 -0.14903 0.09348 -0.06039 109 3PX 0.05565 -0.05089 -0.28468 -0.02966 0.07345 110 3PY -0.04025 0.04279 0.28968 0.00704 0.01669 111 3PZ -0.02811 -0.06526 -0.22965 0.05032 -0.02654 112 4XX 0.00246 0.00367 0.00272 -0.00228 0.00255 113 4YY 0.00298 0.00135 0.00827 -0.00878 -0.00354 114 4ZZ -0.00797 0.00102 0.00478 0.00040 -0.00020 115 4XY -0.00519 -0.00068 0.00006 0.00496 0.00116 116 4XZ -0.00315 -0.00127 -0.00604 0.00466 0.00209 117 4YZ -0.00420 -0.00002 -0.00568 0.00377 -0.00026 118 14 C 1S 0.00000 -0.00001 -0.09245 -0.00002 -0.01458 119 2S 0.00000 0.00002 0.16661 0.00002 0.02134 120 2PX -0.00001 -0.00001 -0.09377 -0.00004 -0.03319 121 2PY 0.01931 0.01878 0.00000 -0.03369 0.00002 122 2PZ 0.00001 0.00000 -0.04562 0.00011 0.10010 123 3S 0.00002 0.00013 1.24102 0.00022 0.19828 124 3PX -0.00002 -0.00003 -0.37438 -0.00018 -0.16011 125 3PY -0.10653 0.14110 -0.00002 -0.01074 -0.00004 126 3PZ 0.00002 -0.00002 -0.19016 0.00027 0.23575 127 4XX 0.00000 0.00000 0.01384 0.00000 -0.00173 128 4YY 0.00000 0.00000 -0.02296 0.00000 0.00291 129 4ZZ 0.00000 0.00000 0.00630 -0.00001 -0.00559 130 4XY 0.00137 -0.00060 0.00000 0.00014 0.00000 131 4XZ 0.00000 0.00000 -0.01222 0.00000 0.00113 132 4YZ -0.00518 -0.00182 0.00000 0.00365 0.00000 133 15 H 1S 0.00000 0.00000 0.04982 -0.00001 -0.00447 134 2S 0.00003 -0.00003 -0.26544 0.00020 0.17487 135 16 H 1S 0.00000 0.00000 0.00789 -0.00005 -0.04050 136 2S -0.00005 -0.00005 -0.49367 -0.00049 -0.44000 137 17 O 1S -0.00018 -0.00067 0.00818 0.00084 0.00927 138 2S 0.00339 -0.00882 -0.00033 0.01624 -0.02804 139 2PX -0.02407 0.02813 -0.15025 -0.02055 0.05773 140 2PY -0.03252 -0.00578 -0.14778 0.03152 -0.00747 141 2PZ 0.02513 0.03227 -0.11255 -0.04661 -0.01718 142 3S -0.00636 0.05805 -0.14907 -0.09363 -0.06019 143 3PX -0.05567 0.05083 -0.28469 0.02984 0.07335 144 3PY -0.04024 0.04273 -0.28969 0.00700 -0.01673 145 3PZ 0.02809 0.06521 -0.22969 -0.05037 -0.02647 146 4XX -0.00246 -0.00367 0.00273 0.00229 0.00255 147 4YY -0.00298 -0.00135 0.00827 0.00877 -0.00356 148 4ZZ 0.00797 -0.00102 0.00478 -0.00040 -0.00020 149 4XY -0.00519 -0.00068 -0.00006 0.00496 -0.00117 150 4XZ 0.00315 0.00126 -0.00604 -0.00465 0.00210 151 4YZ -0.00420 -0.00002 0.00568 0.00377 0.00025 152 18 C 1S -0.08780 -0.01906 0.00819 0.02418 -0.04401 153 2S 0.08622 -0.03223 -0.01109 -0.01273 0.02666 154 2PX -0.14729 -0.10555 -0.07223 -0.15345 0.09273 155 2PY 0.04493 -0.05456 -0.00299 -0.10761 0.03937 156 2PZ 0.04647 0.06572 -0.08687 0.20676 0.05307 157 3S 1.47223 0.84453 -0.08638 -0.48993 1.00177 158 3PX -0.50018 -0.15948 -0.16579 -0.76673 0.68241 159 3PY -0.03270 -0.55659 -0.09305 -0.31596 0.23693 160 3PZ 0.21356 0.44628 -0.29612 0.72319 0.53767 161 4XX -0.00863 0.00154 0.00972 0.00644 -0.01386 162 4YY -0.00892 -0.00364 -0.00164 -0.00530 0.00177 163 4ZZ -0.00589 0.00082 -0.00677 0.00587 0.00491 164 4XY -0.00329 -0.00142 0.01023 -0.00504 -0.00904 165 4XZ -0.00410 0.00332 0.00429 0.00498 -0.02197 166 4YZ 0.00133 0.00432 0.01344 0.00428 -0.00907 167 19 H 1S -0.02802 0.00751 0.01025 -0.01887 0.04079 168 2S -1.18391 -0.40825 -0.00540 -0.73526 0.09143 169 20 H 1S -0.01616 0.02375 -0.06127 0.05152 0.06266 170 2S -0.34051 0.39759 -0.36442 1.25851 0.09528 171 21 C 1S 0.08780 0.01906 0.00819 -0.02428 -0.04398 172 2S -0.08623 0.03223 -0.01110 0.01279 0.02666 173 2PX 0.14728 0.10553 -0.07225 0.15364 0.09245 174 2PY 0.04493 -0.05456 0.00300 -0.10771 -0.03901 175 2PZ -0.04647 -0.06575 -0.08686 -0.20665 0.05354 176 3S -1.47223 -0.84451 -0.08615 0.49217 1.00124 177 3PX 0.50016 0.15944 -0.16582 0.76821 0.68097 178 3PY -0.03272 -0.55659 0.09317 -0.31653 -0.23567 179 3PZ -0.21355 -0.44633 -0.29606 -0.72200 0.53934 180 4XX 0.00863 -0.00154 0.00972 -0.00647 -0.01384 181 4YY 0.00892 0.00364 -0.00164 0.00531 0.00175 182 4ZZ 0.00589 -0.00083 -0.00677 -0.00585 0.00493 183 4XY -0.00329 -0.00142 -0.01023 -0.00502 0.00905 184 4XZ 0.00410 -0.00332 0.00429 -0.00502 -0.02196 185 4YZ 0.00133 0.00432 -0.01344 0.00430 0.00906 186 22 H 1S 0.01616 -0.02376 -0.06127 -0.05138 0.06280 187 2S 0.34054 -0.39769 -0.36441 -1.25829 0.09819 188 23 H 1S 0.02802 -0.00750 0.01026 0.01896 0.04076 189 2S 1.18390 0.40828 -0.00547 0.73544 0.09002 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31327 0.32775 0.36082 1 1 C 1S -0.00949 -0.04298 -0.06228 0.02364 -0.01308 2 2S 0.01337 0.04277 0.03058 -0.03284 0.00373 3 2PX -0.11961 0.07721 -0.04850 0.03549 0.01065 4 2PY -0.04895 -0.18662 0.05086 0.01194 0.02890 5 2PZ -0.10838 -0.02091 -0.14260 0.04261 -0.04884 6 3S 0.26483 1.30747 2.01883 -0.68395 0.54410 7 3PX -0.36792 0.28582 -0.37848 0.12940 -0.05807 8 3PY -0.30059 -1.33882 0.73456 0.23296 -0.15253 9 3PZ -0.53944 0.07580 -1.14763 0.32761 -0.41395 10 4XX -0.00398 0.00612 0.00312 0.00155 -0.00583 11 4YY -0.00516 -0.02132 0.00646 0.00184 0.00662 12 4ZZ 0.00859 0.01229 -0.02161 -0.00583 -0.00080 13 4XY -0.00522 -0.00130 0.01274 0.00258 0.00100 14 4XZ -0.00142 0.01741 -0.00251 -0.00157 0.01059 15 4YZ -0.00429 0.00190 0.03033 0.00042 -0.00275 16 2 C 1S -0.00746 -0.05374 0.05331 -0.01464 0.00336 17 2S 0.02688 0.05839 -0.04680 -0.00765 0.05229 18 2PX 0.03214 -0.17870 -0.08201 -0.03436 -0.01083 19 2PY -0.05459 -0.02945 0.11844 0.01629 -0.00553 20 2PZ -0.03091 0.00825 -0.23082 0.00426 0.01703 21 3S -0.14703 1.37162 -1.51091 0.48600 -0.40519 22 3PX -0.07822 -0.68505 -0.54791 0.03391 -0.04556 23 3PY -0.16616 -0.08493 0.85506 -0.25449 0.19879 24 3PZ -0.40781 -0.17670 -1.39341 0.19644 -0.21401 25 4XX 0.00227 -0.00920 -0.00148 0.01277 -0.00581 26 4YY -0.00494 0.01936 -0.00165 -0.00766 0.00221 27 4ZZ 0.00119 -0.01631 0.01053 -0.00637 0.00628 28 4XY -0.01346 -0.00903 -0.00607 0.01142 0.01238 29 4XZ 0.00317 -0.01235 -0.00190 0.00071 0.00371 30 4YZ -0.01959 -0.01495 -0.01651 0.00290 -0.00761 31 3 C 1S 0.00744 0.05368 0.05336 0.01465 -0.00336 32 2S -0.02686 -0.05834 -0.04686 0.00764 -0.05229 33 2PX -0.03222 0.17879 -0.08184 0.03435 0.01083 34 2PY -0.05451 -0.02933 -0.11846 0.01627 -0.00553 35 2PZ 0.03087 -0.00803 -0.23082 -0.00431 -0.01705 36 3S 0.14726 -1.37016 -1.51224 -0.48625 0.40519 37 3PX 0.07790 0.68556 -0.54725 -0.03399 0.04556 38 3PY -0.16575 -0.08412 -0.85510 -0.25463 0.19880 39 3PZ 0.40757 0.17798 -1.39323 -0.19667 0.21398 40 4XX -0.00228 0.00920 -0.00147 -0.01277 0.00581 41 4YY 0.00494 -0.01936 -0.00167 0.00766 -0.00221 42 4ZZ -0.00119 0.01630 0.01055 0.00637 -0.00628 43 4XY -0.01346 -0.00904 0.00606 0.01142 0.01238 44 4XZ -0.00317 0.01235 -0.00189 -0.00071 -0.00371 45 4YZ -0.01958 -0.01496 0.01649 0.00290 -0.00761 46 4 C 1S 0.00948 0.04304 -0.06224 -0.02365 0.01308 47 2S -0.01336 -0.04280 0.03053 0.03284 -0.00373 48 2PX 0.11962 -0.07716 -0.04858 -0.03550 -0.01065 49 2PY -0.04900 -0.18658 -0.05104 0.01194 0.02889 50 2PZ 0.10841 0.02105 -0.14257 -0.04262 0.04884 51 3S -0.26456 -1.30938 2.01749 0.68430 -0.54406 52 3PX 0.36806 -0.28546 -0.37877 -0.12946 0.05806 53 3PY -0.30079 -1.33812 -0.73589 0.23283 -0.15255 54 3PZ 0.53958 -0.07473 -1.14769 -0.32778 0.41393 55 4XX 0.00398 -0.00613 0.00311 -0.00155 0.00583 56 4YY 0.00516 0.02132 0.00648 -0.00184 -0.00663 57 4ZZ -0.00858 -0.01226 -0.02162 0.00583 0.00080 58 4XY -0.00522 -0.00129 -0.01274 0.00258 0.00100 59 4XZ 0.00142 -0.01740 -0.00253 0.00157 -0.01059 60 4YZ -0.00429 0.00193 -0.03033 0.00042 -0.00275 61 5 H 1S 0.01224 0.06673 0.07524 0.00954 0.02510 62 2S 0.72826 0.16873 0.17883 -0.14617 0.17449 63 6 H 1S -0.01222 -0.06680 0.07517 -0.00953 -0.02510 64 2S -0.72862 -0.16891 0.17866 0.14618 -0.17450 65 7 C 1S -0.00428 0.01453 -0.00824 0.00865 0.11225 66 2S 0.01699 -0.01402 0.02865 0.03132 -0.11062 67 2PX 0.03041 -0.02567 0.00698 0.18359 -0.15327 68 2PY 0.02939 0.02686 -0.00357 0.24391 0.19587 69 2PZ -0.02090 0.08429 -0.04200 0.09682 -0.21340 70 3S -0.04155 -0.32879 0.19167 -0.97554 -2.60160 71 3PX 0.13796 0.15975 -0.05246 0.73814 -1.05213 72 3PY 0.18351 0.14206 0.09904 1.66695 2.06235 73 3PZ -0.02715 0.20675 0.00884 0.27010 -0.88745 74 4XX -0.00316 -0.00035 0.00190 -0.01003 -0.00556 75 4YY 0.00320 0.00570 0.00559 0.02375 0.02721 76 4ZZ 0.00164 0.00129 -0.00293 -0.00219 -0.01325 77 4XY -0.00075 0.00144 -0.00810 0.00444 0.00112 78 4XZ -0.00401 0.00168 0.00489 -0.01471 0.00925 79 4YZ -0.00216 -0.00020 0.00149 -0.00158 -0.00572 80 8 H 1S 0.00357 0.02760 0.00644 -0.01373 0.07845 81 2S -0.12650 0.28590 -0.27806 -0.40273 -1.20117 82 9 C 1S 0.00429 -0.01452 -0.00825 -0.00865 -0.11225 83 2S -0.01700 0.01399 0.02867 -0.03132 0.11062 84 2PX -0.03043 0.02566 0.00703 -0.18358 0.15328 85 2PY 0.02940 0.02687 0.00356 0.24391 0.19585 86 2PZ 0.02088 -0.08426 -0.04207 -0.09682 0.21340 87 3S 0.04154 0.32857 0.19178 0.97562 2.60161 88 3PX -0.13795 -0.15969 -0.05253 -0.73809 1.05221 89 3PY 0.18350 0.14217 -0.09921 1.66694 2.06230 90 3PZ 0.02713 -0.20675 0.00866 -0.27006 0.88746 91 4XX 0.00316 0.00035 0.00190 0.01003 0.00556 92 4YY -0.00320 -0.00570 0.00559 -0.02375 -0.02722 93 4ZZ -0.00164 -0.00129 -0.00293 0.00219 0.01325 94 4XY -0.00076 0.00143 0.00810 0.00444 0.00112 95 4XZ 0.00401 -0.00168 0.00488 0.01471 -0.00925 96 4YZ -0.00217 -0.00020 -0.00149 -0.00158 -0.00573 97 10 H 1S -0.00357 -0.02760 0.00641 0.01373 -0.07845 98 2S 0.12645 -0.28561 -0.27842 0.40263 1.20113 99 11 H 1S 0.03880 -0.08093 -0.02059 0.03614 -0.00345 100 2S -0.08173 0.13526 -0.41146 0.05217 0.10821 101 12 H 1S -0.03879 0.08096 -0.02050 -0.03614 0.00345 102 2S 0.08212 -0.13489 -0.41158 -0.05223 -0.10819 103 13 O 1S -0.00133 0.00121 0.00154 0.02359 -0.03925 104 2S 0.00471 0.01814 -0.00374 -0.05431 0.03340 105 2PX 0.04207 0.00285 -0.00303 0.21626 -0.16464 106 2PY -0.01425 0.00233 0.02438 -0.06554 -0.02549 107 2PZ 0.04518 0.00862 -0.00940 0.16650 -0.12800 108 3S -0.00078 -0.09527 -0.03501 -0.26963 0.84725 109 3PX 0.08032 0.05437 0.00938 0.49682 -0.33969 110 3PY -0.03657 -0.01118 0.00033 -0.17506 -0.32101 111 3PZ 0.08429 0.02322 0.00640 0.38035 -0.18914 112 4XX -0.00169 0.00602 -0.00190 0.00128 -0.01997 113 4YY 0.00168 0.00750 0.00104 0.00968 0.00063 114 4ZZ 0.00069 0.00460 0.00170 -0.00103 -0.01927 115 4XY -0.00030 0.00139 0.00136 -0.01679 -0.02191 116 4XZ -0.00028 -0.00129 -0.00113 0.00127 0.01215 117 4YZ -0.00106 -0.00623 0.00158 -0.01241 -0.01490 118 14 C 1S 0.00000 0.00000 0.00013 0.00000 0.00000 119 2S 0.00000 0.00001 -0.01902 0.00000 0.00000 120 2PX 0.00001 -0.00001 0.01404 0.00000 0.00000 121 2PY -0.06303 -0.01110 0.00000 -0.06471 0.29538 122 2PZ -0.00002 0.00002 -0.04374 -0.00001 0.00000 123 3S -0.00004 0.00000 -0.00764 0.00000 0.00000 124 3PX 0.00003 0.00000 -0.00355 0.00000 0.00000 125 3PY -0.18094 -0.05547 0.00005 -0.85627 -0.19906 126 3PZ -0.00006 0.00004 -0.08601 -0.00003 -0.00001 127 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00696 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 130 4XY -0.00488 -0.00229 0.00000 -0.00644 0.01143 131 4XZ 0.00000 0.00000 -0.00440 0.00000 0.00000 132 4YZ -0.00273 0.00203 0.00000 -0.01035 0.01192 133 15 H 1S 0.00000 0.00000 0.00643 0.00000 0.00000 134 2S -0.00004 0.00003 -0.05354 -0.00001 -0.00001 135 16 H 1S 0.00001 0.00000 0.00599 0.00000 0.00000 136 2S 0.00010 -0.00006 0.14191 0.00002 0.00001 137 17 O 1S 0.00132 -0.00121 0.00154 -0.02359 0.03925 138 2S -0.00470 -0.01814 -0.00376 0.05431 -0.03340 139 2PX -0.04210 -0.00286 -0.00299 -0.21626 0.16465 140 2PY -0.01425 0.00235 -0.02436 -0.06554 -0.02550 141 2PZ -0.04518 -0.00861 -0.00939 -0.16650 0.12799 142 3S 0.00080 0.09531 -0.03494 0.26961 -0.84725 143 3PX -0.08036 -0.05439 0.00941 -0.49682 0.33968 144 3PY -0.03656 -0.01117 -0.00030 -0.17505 -0.32102 145 3PZ -0.08428 -0.02323 0.00644 -0.38034 0.18913 146 4XX 0.00169 -0.00601 -0.00190 -0.00128 0.01997 147 4YY -0.00168 -0.00750 0.00103 -0.00968 -0.00063 148 4ZZ -0.00069 -0.00461 0.00170 0.00103 0.01927 149 4XY -0.00030 0.00139 -0.00136 -0.01679 -0.02191 150 4XZ 0.00028 0.00129 -0.00113 -0.00127 -0.01215 151 4YZ -0.00106 -0.00623 -0.00158 -0.01241 -0.01490 152 18 C 1S 0.05941 0.01668 0.01249 0.00698 0.00837 153 2S -0.05773 -0.02191 -0.01000 0.01211 -0.01309 154 2PX -0.14303 -0.11255 -0.01321 0.09757 0.00186 155 2PY 0.29637 -0.15956 -0.06839 -0.02781 -0.01760 156 2PZ -0.02843 -0.22662 -0.02465 0.02876 0.03895 157 3S -1.11045 -0.25611 -0.51132 -0.31946 -0.07751 158 3PX -0.58974 -0.51230 -0.10915 0.07407 -0.06490 159 3PY 1.32129 -0.63071 -0.30056 -0.10503 -0.09030 160 3PZ -0.15604 -0.94672 0.15624 0.00508 0.14701 161 4XX -0.00651 -0.00254 -0.00217 -0.01204 0.00278 162 4YY 0.02614 -0.00967 0.01131 -0.00064 -0.00020 163 4ZZ -0.01183 0.01310 -0.00874 0.01074 0.00126 164 4XY -0.00498 -0.00270 0.02329 0.00287 0.00108 165 4XZ 0.00501 0.01267 -0.00485 0.00761 0.00044 166 4YZ -0.00354 -0.00338 0.00082 0.00123 -0.00083 167 19 H 1S -0.04833 -0.01531 -0.04372 -0.03542 0.00841 168 2S -0.64391 0.21858 0.05657 0.27863 -0.02788 169 20 H 1S -0.04666 0.01703 -0.03049 0.05334 0.00449 170 2S -0.26974 -0.56891 0.21238 0.25669 0.22474 171 21 C 1S -0.05939 -0.01670 0.01247 -0.00698 -0.00837 172 2S 0.05772 0.02192 -0.00998 -0.01212 0.01309 173 2PX 0.14300 0.11256 -0.01309 -0.09759 -0.00186 174 2PY 0.29638 -0.15962 0.06823 -0.02781 -0.01761 175 2PZ 0.02840 0.22664 -0.02443 -0.02875 -0.03895 176 3S 1.10998 0.25659 -0.51111 0.31938 0.07749 177 3PX 0.58950 0.51239 -0.10864 -0.07411 0.06489 178 3PY 1.32140 -0.63100 0.29991 -0.10498 -0.09030 179 3PZ 0.15579 0.94656 0.15717 -0.00505 -0.14701 180 4XX 0.00651 0.00254 -0.00217 0.01204 -0.00278 181 4YY -0.02614 0.00966 0.01133 0.00064 0.00020 182 4ZZ 0.01183 -0.01309 -0.00875 -0.01074 -0.00126 183 4XY -0.00499 -0.00268 -0.02330 0.00287 0.00108 184 4XZ -0.00500 -0.01267 -0.00486 -0.00761 -0.00044 185 4YZ -0.00355 -0.00338 -0.00082 0.00123 -0.00083 186 22 H 1S 0.04663 -0.01700 -0.03051 -0.05335 -0.00450 187 2S 0.26974 0.56871 0.21295 -0.25663 -0.22473 188 23 H 1S 0.04831 0.01535 -0.04371 0.03542 -0.00841 189 2S 0.64388 -0.21865 0.05636 -0.27865 0.02788 66 67 68 69 70 V V V V V Eigenvalues -- 0.43473 0.46752 0.47748 0.49765 0.50621 1 1 C 1S -0.08999 -0.00603 -0.04288 0.00799 0.00084 2 2S 0.01936 -0.04002 0.01759 0.19436 0.30777 3 2PX -0.08139 -0.12753 -0.03911 0.13932 -0.10145 4 2PY -0.18054 -0.10546 0.19284 -0.25980 0.08430 5 2PZ -0.05713 0.14317 -0.19048 0.08258 -0.10659 6 3S 3.41716 0.02336 1.73511 -0.33518 -0.32201 7 3PX -0.68869 0.07469 -0.66905 -0.13658 0.12028 8 3PY -2.42086 0.20302 1.47864 0.33287 -0.13661 9 3PZ -1.20564 -0.15123 -2.31325 -0.06434 0.10493 10 4XX 0.00386 0.00136 0.00375 -0.01357 -0.00822 11 4YY -0.01172 0.01172 0.01615 0.05875 0.03020 12 4ZZ 0.00648 -0.02647 -0.01389 0.00086 0.04215 13 4XY -0.00302 0.01026 -0.00269 0.00771 -0.00109 14 4XZ 0.00318 -0.00351 0.00363 0.01049 0.03043 15 4YZ -0.01015 0.01758 -0.00502 0.01027 -0.00335 16 2 C 1S 0.07682 0.00148 0.04904 -0.00884 0.00271 17 2S -0.05739 -0.12488 0.00509 -0.00239 0.00978 18 2PX 0.10968 -0.16557 -0.14282 -0.12236 0.03585 19 2PY 0.12452 0.05642 0.05997 0.02646 0.04095 20 2PZ 0.15265 -0.10987 -0.13090 -0.06355 0.26932 21 3S -2.19646 0.12896 -2.27238 0.17962 0.19241 22 3PX 0.77558 0.23967 -0.97777 0.26961 -0.14273 23 3PY 1.78155 -0.09520 1.05733 -0.19090 -0.14778 24 3PZ 0.19165 0.21195 -2.15183 0.18805 -0.39246 25 4XX 0.00352 -0.00550 -0.01503 0.01418 -0.02520 26 4YY 0.00197 0.00159 -0.00761 -0.00442 0.00749 27 4ZZ -0.01168 -0.00895 0.02366 -0.01330 0.01445 28 4XY 0.00464 -0.00008 -0.00361 0.02059 -0.01851 29 4XZ -0.00927 -0.01175 -0.00438 0.01328 0.00311 30 4YZ -0.01750 0.02112 -0.01256 0.02547 -0.01701 31 3 C 1S -0.07682 0.00146 -0.04904 -0.00883 0.00271 32 2S 0.05739 -0.12487 -0.00504 -0.00239 0.00978 33 2PX -0.10969 -0.16551 0.14288 -0.12238 0.03587 34 2PY 0.12452 -0.05640 0.05999 -0.02646 -0.04095 35 2PZ -0.15264 -0.10982 0.13091 -0.06356 0.26932 36 3S 2.19641 0.12981 2.27244 0.17944 0.19246 37 3PX -0.77560 0.24009 0.97772 0.26952 -0.14271 38 3PY 1.78157 0.09558 1.05733 0.19083 0.14778 39 3PZ -0.19165 0.21282 2.15180 0.18785 -0.39236 40 4XX -0.00352 -0.00549 0.01503 0.01418 -0.02520 41 4YY -0.00197 0.00159 0.00761 -0.00442 0.00749 42 4ZZ 0.01169 -0.00896 -0.02365 -0.01330 0.01444 43 4XY 0.00464 0.00007 -0.00362 -0.02059 0.01851 44 4XZ 0.00928 -0.01174 0.00439 0.01328 0.00311 45 4YZ -0.01750 -0.02112 -0.01256 -0.02547 0.01701 46 4 C 1S 0.08999 -0.00601 0.04288 0.00799 0.00084 47 2S -0.01935 -0.04003 -0.01756 0.19436 0.30776 48 2PX 0.08138 -0.12751 0.03917 0.13931 -0.10144 49 2PY -0.18054 0.10553 0.19282 0.25978 -0.08428 50 2PZ 0.05712 0.14325 0.19044 0.08257 -0.10658 51 3S -3.41716 0.02272 -1.73522 -0.33505 -0.32199 52 3PX 0.68870 0.07494 0.66903 -0.13663 0.12029 53 3PY -2.42089 -0.20239 1.47867 -0.33301 0.13673 54 3PZ 1.20554 -0.15034 2.31335 -0.06455 0.10499 55 4XX -0.00386 0.00136 -0.00375 -0.01357 -0.00822 56 4YY 0.01173 0.01172 -0.01615 0.05876 0.03019 57 4ZZ -0.00648 -0.02646 0.01390 0.00085 0.04215 58 4XY -0.00302 -0.01026 -0.00269 -0.00771 0.00108 59 4XZ -0.00318 -0.00351 -0.00363 0.01049 0.03043 60 4YZ -0.01014 -0.01758 -0.00502 -0.01027 0.00335 61 5 H 1S -0.04635 0.01057 -0.05829 0.08465 0.11412 62 2S 0.98642 -0.04890 0.49696 0.01494 0.02440 63 6 H 1S 0.04635 0.01059 0.05828 0.08464 0.11412 64 2S -0.98640 -0.04908 -0.49693 0.01499 0.02440 65 7 C 1S -0.00832 -0.00240 -0.00930 -0.00906 -0.02233 66 2S 0.03422 -0.19152 0.07578 0.00253 0.09942 67 2PX 0.06225 0.00067 0.16646 -0.12288 0.11414 68 2PY 0.04224 0.26999 0.07380 -0.04071 0.20904 69 2PZ 0.00937 0.27018 0.02491 0.09067 0.22658 70 3S 0.09439 0.00570 -0.03286 -0.06706 -0.16893 71 3PX -0.15080 0.01454 -0.12708 0.22525 -0.04238 72 3PY 0.10835 -0.34974 0.18627 -0.05243 -0.27212 73 3PZ -0.02306 -0.40554 0.04325 -0.01228 -0.23037 74 4XX -0.00383 0.00287 0.00463 -0.01555 0.00391 75 4YY 0.00447 -0.06329 0.00884 0.01635 -0.00329 76 4ZZ 0.00231 0.02404 -0.00890 -0.01614 -0.01559 77 4XY -0.00240 0.00323 -0.00572 0.01436 -0.01633 78 4XZ -0.00193 -0.02675 -0.00153 -0.00696 -0.01465 79 4YZ -0.00146 -0.00088 -0.00468 0.01031 -0.00471 80 8 H 1S -0.00255 -0.13720 -0.00796 -0.05461 -0.10239 81 2S -0.21454 0.02794 -0.26160 0.20115 -0.01993 82 9 C 1S 0.00832 -0.00240 0.00930 -0.00906 -0.02233 83 2S -0.03422 -0.19155 -0.07570 0.00254 0.09941 84 2PX -0.06224 0.00062 -0.16646 -0.12286 0.11415 85 2PY 0.04224 -0.26999 0.07392 0.04069 -0.20905 86 2PZ -0.00936 0.27015 -0.02501 0.09068 0.22656 87 3S -0.09439 0.00568 0.03285 -0.06714 -0.16887 88 3PX 0.15080 0.01454 0.12709 0.22521 -0.04242 89 3PY 0.10834 0.34978 0.18613 0.05238 0.27216 90 3PZ 0.02305 -0.40556 -0.04307 -0.01230 -0.23035 91 4XX 0.00383 0.00286 -0.00463 -0.01555 0.00391 92 4YY -0.00448 -0.06329 -0.00881 0.01636 -0.00329 93 4ZZ -0.00231 0.02404 0.00889 -0.01614 -0.01559 94 4XY -0.00240 -0.00323 -0.00572 -0.01436 0.01633 95 4XZ 0.00193 -0.02675 0.00154 -0.00696 -0.01465 96 4YZ -0.00146 0.00088 -0.00468 -0.01031 0.00471 97 10 H 1S 0.00254 -0.13719 0.00802 -0.05461 -0.10239 98 2S 0.21453 0.02798 0.26162 0.20111 -0.01993 99 11 H 1S -0.08869 0.02982 0.02502 -0.01836 0.05165 100 2S 0.72512 0.02336 0.29809 0.06052 0.05029 101 12 H 1S 0.08868 0.02981 -0.02503 -0.01836 0.05165 102 2S -0.72509 0.02326 -0.29808 0.06055 0.05028 103 13 O 1S 0.00408 0.01267 0.00709 -0.00147 0.00873 104 2S -0.02495 -0.01894 -0.00494 -0.13400 -0.11234 105 2PX 0.06836 0.07197 0.06801 -0.05700 -0.00083 106 2PY -0.01791 -0.07668 -0.02369 0.06569 0.15309 107 2PZ 0.01137 0.05525 0.04987 -0.00236 0.09812 108 3S 0.00404 -0.27464 -0.13846 0.55017 0.35305 109 3PX 0.02740 -0.08579 0.02690 -0.02374 -0.04943 110 3PY -0.01180 0.26470 0.01197 -0.21461 -0.07702 111 3PZ 0.00058 0.03514 -0.00374 0.05756 0.01748 112 4XX 0.00128 0.03460 0.00548 -0.04661 -0.00603 113 4YY -0.00850 -0.05692 -0.00560 0.01434 -0.00596 114 4ZZ -0.00325 0.02022 0.01031 -0.06250 -0.02917 115 4XY 0.00653 0.01780 0.02274 -0.02887 0.00222 116 4XZ -0.00233 -0.01745 0.00442 0.01179 0.03762 117 4YZ 0.00786 0.01934 0.01910 -0.01528 -0.00194 118 14 C 1S 0.00000 0.00308 0.00000 -0.00516 -0.01468 119 2S 0.00000 -0.27364 0.00007 0.24902 0.14792 120 2PX 0.00000 0.26064 -0.00007 -0.50228 -0.29210 121 2PY -0.12247 -0.00006 -0.26904 0.00004 0.00000 122 2PZ 0.00000 0.27981 -0.00008 -0.29440 -0.07496 123 3S 0.00001 0.71538 -0.00017 -0.69134 -0.23182 124 3PX 0.00000 -0.54090 0.00015 1.12744 0.48552 125 3PY 0.07210 0.00008 0.31061 -0.00006 -0.00001 126 3PZ -0.00001 -0.61832 0.00016 0.51078 0.00707 127 4XX 0.00000 -0.02517 0.00000 -0.01835 -0.01778 128 4YY 0.00000 0.02880 -0.00001 -0.02631 -0.00709 129 4ZZ 0.00000 0.00225 0.00000 0.02403 0.00679 130 4XY -0.00473 0.00000 -0.01032 0.00000 0.00000 131 4XZ 0.00000 -0.00834 0.00000 0.03347 -0.00595 132 4YZ -0.00694 0.00000 -0.00662 0.00000 0.00000 133 15 H 1S 0.00000 -0.00375 -0.00001 -0.20613 -0.09974 134 2S 0.00000 -0.01419 0.00000 -0.14208 -0.08844 135 16 H 1S 0.00000 0.07309 -0.00002 -0.02586 0.01983 136 2S 0.00000 0.01707 0.00000 0.12021 0.08809 137 17 O 1S -0.00408 0.01267 -0.00709 -0.00147 0.00873 138 2S 0.02494 -0.01894 0.00493 -0.13400 -0.11234 139 2PX -0.06835 0.07195 -0.06804 -0.05699 -0.00083 140 2PY -0.01791 0.07667 -0.02372 -0.06568 -0.15310 141 2PZ -0.01137 0.05524 -0.04989 -0.00235 0.09812 142 3S -0.00404 -0.27457 0.13863 0.55017 0.35306 143 3PX -0.02740 -0.08581 -0.02687 -0.02375 -0.04943 144 3PY -0.01181 -0.26468 0.01210 0.21461 0.07702 145 3PZ -0.00058 0.03513 0.00373 0.05756 0.01748 146 4XX -0.00128 0.03460 -0.00550 -0.04661 -0.00603 147 4YY 0.00849 -0.05692 0.00563 0.01434 -0.00596 148 4ZZ 0.00325 0.02021 -0.01032 -0.06250 -0.02917 149 4XY 0.00653 -0.01779 0.02275 0.02886 -0.00222 150 4XZ 0.00233 -0.01746 -0.00441 0.01179 0.03762 151 4YZ 0.00786 -0.01934 0.01911 0.01528 0.00194 152 18 C 1S -0.05416 -0.00135 -0.00889 -0.00335 0.00073 153 2S -0.01821 -0.04006 -0.00066 0.04742 0.02164 154 2PX 0.11375 -0.05466 -0.10423 0.11644 -0.10712 155 2PY 0.04439 0.15948 -0.19038 0.17181 -0.16977 156 2PZ 0.04047 0.08143 -0.03957 0.08792 0.11218 157 3S 1.79431 0.13578 0.13910 -0.04608 -0.15463 158 3PX 1.34892 0.03288 -0.37591 -0.10931 0.06716 159 3PY -0.26180 -0.13264 -1.18417 -0.18705 0.20221 160 3PZ 1.16844 -0.13815 0.06883 -0.13982 -0.13614 161 4XX -0.01718 0.02603 0.01815 0.00811 0.00930 162 4YY 0.00316 -0.02826 -0.00723 -0.02262 0.03460 163 4ZZ 0.01097 -0.00278 -0.00915 0.01593 -0.04237 164 4XY 0.00190 -0.00532 0.00856 0.00665 -0.02814 165 4XZ -0.02372 0.00136 -0.00892 0.01611 -0.03107 166 4YZ -0.00127 0.01793 -0.00044 0.00550 0.01049 167 19 H 1S 0.04336 0.07783 0.05829 -0.00926 0.14155 168 2S 0.26236 -0.06301 -0.05007 0.05241 -0.06769 169 20 H 1S 0.06785 -0.05969 -0.05122 0.02126 -0.14993 170 2S 0.27910 -0.05168 0.24869 -0.04996 0.05867 171 21 C 1S 0.05416 -0.00134 0.00889 -0.00335 0.00073 172 2S 0.01821 -0.04006 0.00068 0.04742 0.02164 173 2PX -0.11375 -0.05460 0.10426 0.11644 -0.10710 174 2PY 0.04439 -0.15954 -0.19034 -0.17179 0.16978 175 2PZ -0.04046 0.08147 0.03956 0.08792 0.11218 176 3S -1.79431 0.13572 -0.13920 -0.04611 -0.15460 177 3PX -1.34895 0.03304 0.37582 -0.10937 0.06718 178 3PY -0.26177 0.13215 -1.18420 0.18714 -0.20226 179 3PZ -1.16840 -0.13814 -0.06881 -0.13983 -0.13613 180 4XX 0.01719 0.02602 -0.01816 0.00812 0.00930 181 4YY -0.00316 -0.02826 0.00724 -0.02262 0.03459 182 4ZZ -0.01097 -0.00278 0.00915 0.01593 -0.04237 183 4XY 0.00190 0.00532 0.00856 -0.00665 0.02815 184 4XZ 0.02371 0.00136 0.00892 0.01611 -0.03108 185 4YZ -0.00127 -0.01793 -0.00044 -0.00550 -0.01049 186 22 H 1S -0.06784 -0.05966 0.05124 0.02125 -0.14993 187 2S -0.27910 -0.05173 -0.24867 -0.04994 0.05866 188 23 H 1S -0.04336 0.07780 -0.05832 -0.00925 0.14156 189 2S -0.26235 -0.06298 0.05010 0.05240 -0.06769 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56730 0.56855 1 1 C 1S 0.00199 0.00168 0.00283 0.01120 -0.01670 2 2S -0.19559 -0.04232 -0.17951 -0.08109 -0.10189 3 2PX 0.04481 -0.10524 0.26796 0.05497 0.26929 4 2PY 0.00260 -0.06817 0.12414 -0.21592 -0.26844 5 2PZ 0.09139 0.13332 0.01014 0.06945 -0.01827 6 3S 0.27894 -0.39076 0.20289 -0.03830 0.43022 7 3PX 0.00530 0.36013 -0.22073 0.02595 -0.29533 8 3PY -0.00489 -0.08127 -0.17922 0.24579 0.16759 9 3PZ -0.16325 0.45120 -0.08228 0.05245 -0.17338 10 4XX 0.00038 0.00582 0.00382 -0.01153 0.01263 11 4YY -0.02585 -0.01585 -0.04264 0.01502 -0.05907 12 4ZZ 0.00104 -0.00985 0.01356 -0.00681 0.01255 13 4XY -0.00183 -0.00257 -0.00138 -0.02294 0.00832 14 4XZ -0.01177 -0.00232 0.02141 -0.02756 -0.03051 15 4YZ 0.01748 0.00308 0.03171 -0.02847 0.00589 16 2 C 1S 0.00483 -0.02007 -0.00744 -0.03718 -0.00054 17 2S -0.00200 0.01641 -0.10696 0.00233 -0.02130 18 2PX 0.12293 -0.05242 0.04954 0.09013 0.22151 19 2PY -0.07518 -0.02637 0.05007 -0.14297 -0.13895 20 2PZ -0.18790 -0.04326 -0.00206 -0.13564 -0.30622 21 3S -0.37307 0.62527 -0.04048 -0.04449 -0.83890 22 3PX -0.29100 0.17928 0.04078 -0.10184 -0.35590 23 3PY 0.34302 -0.35193 0.11162 0.00297 0.67886 24 3PZ 0.36401 0.44829 -0.10899 0.40292 0.51969 25 4XX -0.00615 0.00667 -0.01515 0.02149 0.02020 26 4YY 0.02539 -0.00364 0.02656 -0.05412 -0.01512 27 4ZZ -0.01149 -0.00349 -0.04150 -0.00502 -0.02915 28 4XY -0.01819 0.01624 -0.02435 -0.04330 -0.04467 29 4XZ -0.02492 -0.00281 -0.03985 -0.04097 -0.03745 30 4YZ 0.01718 0.00367 -0.01605 0.01789 0.00161 31 3 C 1S 0.00483 0.02007 -0.00743 -0.03718 0.00044 32 2S -0.00200 -0.01637 -0.10696 0.00228 0.02133 33 2PX 0.12292 0.05238 0.04955 0.09078 -0.22127 34 2PY 0.07518 -0.02638 -0.05008 0.14336 -0.13855 35 2PZ -0.18790 0.04329 -0.00207 -0.13643 0.30588 36 3S -0.37317 -0.62520 -0.04072 -0.04661 0.83870 37 3PX -0.29103 -0.17925 0.04072 -0.10280 0.35560 38 3PY -0.34306 -0.35183 -0.11177 -0.00474 0.67878 39 3PZ 0.36391 -0.44831 -0.10913 0.40439 -0.51867 40 4XX -0.00615 -0.00667 -0.01515 0.02154 -0.02014 41 4YY 0.02539 0.00363 0.02656 -0.05416 0.01497 42 4ZZ -0.01149 0.00351 -0.04150 -0.00510 0.02914 43 4XY 0.01819 0.01623 0.02436 0.04342 -0.04455 44 4XZ -0.02492 0.00283 -0.03985 -0.04107 0.03733 45 4YZ -0.01718 0.00367 0.01605 -0.01790 0.00157 46 4 C 1S 0.00199 -0.00169 0.00283 0.01117 0.01673 47 2S -0.19558 0.04242 -0.17949 -0.08136 0.10169 48 2PX 0.04483 0.10513 0.26800 0.05570 -0.26914 49 2PY -0.00262 -0.06812 -0.12415 0.21660 -0.26785 50 2PZ 0.09137 -0.13334 0.01009 0.06940 0.01846 51 3S 0.27898 0.39065 0.20303 -0.03727 -0.43028 52 3PX 0.00524 -0.36005 -0.22087 0.02519 0.29539 53 3PY 0.00482 -0.08133 0.17917 -0.24614 0.16693 54 3PZ -0.16334 -0.45115 -0.08244 0.05212 0.17347 55 4XX 0.00038 -0.00582 0.00382 -0.01150 -0.01266 56 4YY -0.02585 0.01587 -0.04264 0.01486 0.05911 57 4ZZ 0.00104 0.00984 0.01356 -0.00677 -0.01257 58 4XY 0.00183 -0.00257 0.00137 0.02292 0.00838 59 4XZ -0.01177 0.00231 0.02141 -0.02764 0.03044 60 4YZ -0.01748 0.00309 -0.03171 0.02846 0.00597 61 5 H 1S -0.00730 -0.05235 0.15270 -0.14215 -0.11233 62 2S -0.05290 -0.24495 -0.08239 0.02569 -0.00667 63 6 H 1S -0.00729 0.05230 0.15271 -0.14243 0.11196 64 2S -0.05287 0.24499 -0.08230 0.02564 0.00676 65 7 C 1S -0.01612 0.05055 -0.00879 -0.01030 -0.00696 66 2S -0.03224 -0.13042 -0.21337 -0.22153 -0.21574 67 2PX 0.40189 -0.11008 -0.19755 -0.03075 0.18739 68 2PY 0.14295 0.07131 0.12498 0.01470 0.03610 69 2PZ -0.08818 -0.09608 0.10302 -0.02717 -0.17686 70 3S -0.01720 -0.86816 0.19465 0.43299 0.92517 71 3PX -0.47081 -0.19179 0.36365 0.06925 -0.31948 72 3PY -0.24957 0.62750 -0.22442 0.04305 -0.22839 73 3PZ 0.18966 -0.20336 -0.01470 0.08331 0.76391 74 4XX -0.01052 0.00208 0.00607 0.01348 -0.00403 75 4YY -0.01631 0.00517 -0.04126 -0.03090 0.00112 76 4ZZ -0.00291 0.00114 0.00297 -0.01158 -0.01988 77 4XY -0.03045 -0.01477 0.02989 -0.00236 0.00464 78 4XZ -0.01496 0.01797 -0.02121 -0.01824 -0.00518 79 4YZ -0.02094 -0.01056 0.01803 0.04234 -0.00459 80 8 H 1S 0.03625 0.09928 -0.11295 -0.14660 0.02614 81 2S 0.10772 -0.30837 0.20579 0.04016 0.19156 82 9 C 1S -0.01613 -0.05055 -0.00882 -0.01032 0.00693 83 2S -0.03222 0.13050 -0.21333 -0.22209 0.21516 84 2PX 0.40191 0.11009 -0.19754 -0.03019 -0.18744 85 2PY -0.14296 0.07137 -0.12493 -0.01483 0.03607 86 2PZ -0.08818 0.09606 0.10303 -0.02762 0.17681 87 3S -0.01717 0.86809 0.19513 0.43549 -0.92401 88 3PX -0.47079 0.19176 0.36383 0.06823 0.31961 89 3PY 0.24956 0.62737 0.22473 -0.04233 -0.22851 90 3PZ 0.18968 0.20334 -0.01454 0.08532 -0.76371 91 4XX -0.01052 -0.00209 0.00607 0.01346 0.00407 92 4YY -0.01632 -0.00516 -0.04126 -0.03088 -0.00120 93 4ZZ -0.00291 -0.00114 0.00297 -0.01164 0.01985 94 4XY 0.03045 -0.01476 -0.02990 0.00234 0.00465 95 4XZ -0.01496 -0.01796 -0.02121 -0.01826 0.00514 96 4YZ 0.02094 -0.01055 -0.01804 -0.04232 -0.00470 97 10 H 1S 0.03623 -0.09924 -0.11298 -0.14651 -0.02655 98 2S 0.10771 0.30827 0.20596 0.04068 -0.19148 99 11 H 1S 0.04387 0.02672 0.10624 -0.33408 0.15124 100 2S -0.10889 -0.10469 -0.20367 0.16113 0.16956 101 12 H 1S 0.04387 -0.02675 0.10624 -0.33368 -0.15214 102 2S -0.10889 0.10478 -0.20362 0.16155 -0.16916 103 13 O 1S 0.00248 -0.00897 0.00660 0.00553 0.00426 104 2S -0.13364 0.07651 0.02413 -0.03740 0.03485 105 2PX 0.08360 -0.00697 -0.09162 -0.02305 -0.00258 106 2PY 0.17454 -0.25709 -0.00104 -0.05891 -0.00217 107 2PZ -0.05328 -0.03670 0.06539 -0.01214 -0.01309 108 3S 0.51848 -0.38333 -0.18055 -0.07096 -0.23116 109 3PX 0.02373 -0.26069 0.04316 0.05397 0.14680 110 3PY -0.15367 0.05945 0.07115 0.04856 0.04145 111 3PZ -0.10352 -0.18239 0.07745 0.06435 -0.01376 112 4XX -0.02842 -0.00647 0.00674 -0.01914 -0.00303 113 4YY -0.00293 -0.00680 0.01249 -0.00927 0.01331 114 4ZZ -0.03588 0.00755 0.01450 -0.00307 0.02050 115 4XY 0.01155 0.04381 -0.01203 -0.01079 -0.00933 116 4XZ 0.04189 -0.04982 -0.01278 -0.01222 0.00613 117 4YZ -0.00221 0.04331 -0.00640 0.00100 0.00466 118 14 C 1S -0.01571 0.00000 0.00332 -0.00075 0.00000 119 2S 0.12152 -0.00001 0.01248 -0.01009 -0.00002 120 2PX -0.11663 0.00002 -0.12528 -0.07113 -0.00010 121 2PY -0.00005 -0.82417 -0.00017 0.00000 0.00467 122 2PZ -0.36150 0.00000 0.02195 0.03267 0.00006 123 3S -0.21595 0.00002 -0.04207 0.02945 0.00004 124 3PX 0.13837 -0.00006 0.42155 0.24887 0.00032 125 3PY 0.00010 1.43801 0.00029 0.00002 -0.03116 126 3PZ 0.72986 0.00000 -0.08323 -0.00076 -0.00006 127 4XX 0.02443 0.00000 -0.01141 -0.00288 -0.00001 128 4YY -0.02581 0.00000 -0.00402 0.00300 0.00001 129 4ZZ -0.03533 0.00000 0.01930 0.00187 0.00000 130 4XY 0.00000 -0.05054 -0.00001 0.00000 0.00016 131 4XZ -0.00925 0.00000 0.01999 0.01902 0.00002 132 4YZ 0.00000 -0.04403 -0.00001 0.00000 -0.00230 133 15 H 1S 0.04589 0.00002 -0.12055 -0.07488 -0.00010 134 2S 0.05402 0.00003 -0.16412 -0.09763 -0.00013 135 16 H 1S -0.16134 0.00001 0.02206 -0.05175 -0.00006 136 2S -0.17192 -0.00001 0.11397 0.01864 0.00005 137 17 O 1S 0.00248 0.00897 0.00661 0.00554 -0.00424 138 2S -0.13365 -0.07650 0.02410 -0.03730 -0.03494 139 2PX 0.08360 0.00699 -0.09163 -0.02305 0.00252 140 2PY -0.17457 -0.25707 0.00094 0.05890 -0.00201 141 2PZ -0.05328 0.03668 0.06540 -0.01216 0.01308 142 3S 0.51855 0.38334 -0.18046 -0.07153 0.23095 143 3PX 0.02377 0.26067 0.04328 0.05435 -0.14665 144 3PY 0.15369 0.05945 -0.07114 -0.04867 0.04132 145 3PZ -0.10349 0.18238 0.07753 0.06428 0.01394 146 4XX -0.02842 0.00647 0.00674 -0.01914 0.00298 147 4YY -0.00293 0.00679 0.01249 -0.00924 -0.01334 148 4ZZ -0.03588 -0.00755 0.01450 -0.00301 -0.02051 149 4XY -0.01154 0.04381 0.01206 0.01081 -0.00931 150 4XZ 0.04190 0.04982 -0.01276 -0.01220 -0.00616 151 4YZ 0.00221 0.04331 0.00642 -0.00101 0.00465 152 18 C 1S 0.00238 0.01349 0.00322 0.01162 -0.00003 153 2S -0.12218 -0.03117 -0.13334 -0.05315 -0.11661 154 2PX -0.23165 0.04478 -0.17631 -0.20623 -0.26501 155 2PY 0.14026 0.06243 -0.05195 -0.39165 -0.01701 156 2PZ -0.07531 0.01458 -0.32974 -0.00285 -0.18625 157 3S 0.21773 -0.12554 0.19083 0.35443 0.63988 158 3PX 0.29158 -0.16432 0.20170 0.23666 0.64663 159 3PY -0.19359 0.18974 0.08121 0.59044 -0.14536 160 3PZ 0.04987 -0.13199 0.40384 -0.10471 0.47253 161 4XX 0.03040 -0.00493 -0.04424 -0.00855 -0.00326 162 4YY -0.04411 0.00456 -0.01150 0.05952 -0.00302 163 4ZZ 0.00281 0.00149 0.03424 -0.03020 0.00979 164 4XY -0.00971 0.00007 0.00462 0.01483 0.00109 165 4XZ -0.01672 0.01689 -0.00211 0.01241 -0.00262 166 4YZ 0.01565 0.00103 -0.03406 0.02819 0.00180 167 19 H 1S 0.10642 -0.03703 -0.09734 -0.06974 -0.04959 168 2S -0.11148 -0.00457 0.06532 0.02882 -0.00519 169 20 H 1S -0.00760 0.01606 0.21321 -0.12757 0.08272 170 2S -0.03457 -0.03107 -0.09123 -0.03783 0.05820 171 21 C 1S 0.00238 -0.01349 0.00321 0.01161 0.00006 172 2S -0.12217 0.03124 -0.13333 -0.05342 0.11646 173 2PX -0.23167 -0.04467 -0.17634 -0.20691 0.26443 174 2PY -0.14023 0.06241 0.05197 0.39174 -0.01598 175 2PZ -0.07529 -0.01444 -0.32974 -0.00333 0.18620 176 3S 0.21774 0.12543 0.19092 0.35603 -0.63894 177 3PX 0.29159 0.16420 0.20177 0.23835 -0.64597 178 3PY 0.19364 0.18976 -0.08111 -0.59020 -0.14689 179 3PZ 0.04985 0.13182 0.40389 -0.10349 -0.47274 180 4XX 0.03040 0.00494 -0.04424 -0.00855 0.00324 181 4YY -0.04412 -0.00456 -0.01150 0.05951 0.00318 182 4ZZ 0.00281 -0.00150 0.03424 -0.03018 -0.00987 183 4XY 0.00971 0.00007 -0.00462 -0.01483 0.00104 184 4XZ -0.01672 -0.01689 -0.00211 0.01240 0.00265 185 4YZ -0.01564 0.00102 0.03407 -0.02819 0.00172 186 22 H 1S -0.00760 -0.01614 0.21322 -0.12736 -0.08305 187 2S -0.03455 0.03111 -0.09122 -0.03770 -0.05829 188 23 H 1S 0.10641 0.03706 -0.09735 -0.06986 0.04940 189 2S -0.11148 0.00455 0.06533 0.02875 0.00528 76 77 78 79 80 V V V V V Eigenvalues -- 0.57741 0.58339 0.60444 0.64148 0.65226 1 1 C 1S -0.01334 -0.05056 -0.03042 0.00333 0.03093 2 2S -0.12328 -0.01408 -0.19522 -0.02918 -0.13054 3 2PX -0.31953 -0.10052 0.27710 0.13457 0.10205 4 2PY 0.14938 -0.14042 0.18691 -0.06597 0.14898 5 2PZ 0.07959 0.01232 -0.40568 -0.02158 0.00775 6 3S -0.00529 0.77158 0.37914 -0.49732 0.24430 7 3PX 0.25755 -0.21636 -0.30117 -0.02097 -0.09077 8 3PY -0.17262 0.35273 -0.16733 0.14207 -0.13525 9 3PZ 0.00452 -0.88757 0.40684 0.36199 0.06904 10 4XX 0.01131 0.02982 0.00598 -0.03235 -0.02949 11 4YY -0.03084 -0.03957 -0.04445 0.01250 0.03605 12 4ZZ -0.02259 -0.03148 -0.04513 0.00032 0.01228 13 4XY 0.01596 -0.00214 -0.03361 0.00455 -0.00279 14 4XZ -0.02264 -0.01751 -0.06158 -0.05054 0.00262 15 4YZ 0.00239 0.00423 -0.00185 0.04030 -0.01976 16 2 C 1S 0.00828 0.00983 0.03063 -0.00590 -0.00886 17 2S -0.08018 -0.11144 -0.14447 -0.17234 -0.06749 18 2PX -0.08026 -0.25026 -0.10247 0.27472 0.31458 19 2PY 0.14610 0.11034 0.00369 0.24124 0.06567 20 2PZ -0.00624 -0.19046 -0.06369 -0.15613 0.23641 21 3S 0.20141 -0.70298 0.25196 0.77455 0.14157 22 3PX 0.14774 0.13696 0.19645 -0.27292 -0.48975 23 3PY -0.28489 0.33234 0.19461 -1.08581 -0.21548 24 3PZ 0.01648 -0.45029 -0.15091 0.44118 -0.34057 25 4XX -0.00355 0.01466 0.01781 -0.01075 0.01082 26 4YY 0.01016 -0.02457 -0.03894 0.03045 -0.01781 27 4ZZ 0.00049 -0.00897 0.03841 -0.03228 -0.01261 28 4XY -0.00186 -0.00480 -0.01609 -0.01710 -0.00577 29 4XZ 0.00728 -0.01847 0.04757 0.04029 -0.01948 30 4YZ -0.00849 -0.01546 -0.01423 0.02742 0.01703 31 3 C 1S 0.00828 -0.00982 0.03063 -0.00590 0.00886 32 2S -0.08021 0.11139 -0.14448 -0.17234 0.06751 33 2PX -0.08035 0.25022 -0.10249 0.27468 -0.31463 34 2PY -0.14615 0.11028 -0.00371 -0.24122 0.06570 35 2PZ -0.00629 0.19047 -0.06368 -0.15617 -0.23638 36 3S 0.20125 0.70307 0.25185 0.77462 -0.14167 37 3PX 0.14779 -0.13689 0.19644 -0.27291 0.48981 38 3PY 0.28484 0.33235 -0.19464 1.08582 -0.21563 39 3PZ 0.01624 0.45020 -0.15103 0.44115 0.34051 40 4XX -0.00354 -0.01467 0.01781 -0.01076 -0.01082 41 4YY 0.01016 0.02458 -0.03894 0.03046 0.01780 42 4ZZ 0.00050 0.00897 0.03841 -0.03228 0.01261 43 4XY 0.00186 -0.00480 0.01609 0.01709 -0.00577 44 4XZ 0.00728 0.01848 0.04757 0.04030 0.01948 45 4YZ 0.00850 -0.01546 0.01423 -0.02741 0.01703 46 4 C 1S -0.01336 0.05055 -0.03042 0.00333 -0.03093 47 2S -0.12328 0.01401 -0.19523 -0.02916 0.13053 48 2PX -0.31959 0.10045 0.27707 0.13453 -0.10205 49 2PY -0.14935 -0.14054 -0.18691 0.06596 0.14897 50 2PZ 0.07959 -0.01235 -0.40568 -0.02158 -0.00777 51 3S -0.00507 -0.77151 0.37925 -0.49737 -0.24421 52 3PX 0.25748 0.21640 -0.30118 -0.02094 0.09076 53 3PY 0.17247 0.35287 0.16727 -0.14213 -0.13524 54 3PZ 0.00422 0.88758 0.40672 0.36192 -0.06906 55 4XX 0.01132 -0.02981 0.00598 -0.03235 0.02950 56 4YY -0.03085 0.03954 -0.04445 0.01250 -0.03605 57 4ZZ -0.02260 0.03147 -0.04513 0.00032 -0.01228 58 4XY -0.01596 -0.00214 0.03361 -0.00455 -0.00278 59 4XZ -0.02264 0.01751 -0.06158 -0.05054 -0.00261 60 4YZ -0.00239 0.00423 0.00185 -0.04030 -0.01976 61 5 H 1S -0.04741 -0.14615 -0.30759 0.05640 0.08633 62 2S -0.00720 0.28301 0.04336 -0.15393 -0.00947 63 6 H 1S -0.04745 0.14613 -0.30759 0.05640 -0.08635 64 2S -0.00710 -0.28300 0.04339 -0.15391 0.00948 65 7 C 1S -0.00501 -0.01886 -0.01928 0.00342 -0.01564 66 2S -0.20365 -0.11076 -0.04267 0.03395 -0.09974 67 2PX -0.23547 -0.39766 0.01106 -0.03399 -0.21219 68 2PY 0.12589 -0.31705 0.14610 0.16764 -0.17670 69 2PZ -0.07557 -0.15500 0.08170 -0.01558 -0.12782 70 3S 0.02646 0.30771 -0.05203 -0.41037 0.25452 71 3PX 0.43769 1.06049 -0.00789 0.04961 0.67343 72 3PY -0.33617 0.37621 -0.28519 -0.48422 0.48988 73 3PZ 0.07684 0.17484 -0.05248 0.15652 0.40880 74 4XX -0.01892 0.03344 -0.00954 -0.01646 0.03308 75 4YY -0.03846 -0.05534 -0.02141 -0.02424 -0.03365 76 4ZZ 0.03294 0.01928 -0.01438 0.03799 -0.00108 77 4XY 0.04567 0.00261 0.00040 -0.00159 0.00179 78 4XZ -0.01876 0.00194 -0.00086 0.00604 0.00505 79 4YZ -0.00049 0.01095 0.02296 -0.05286 0.00686 80 8 H 1S -0.05552 -0.14330 -0.13382 0.26181 -0.13251 81 2S 0.24014 0.01130 0.14452 0.24893 0.01293 82 9 C 1S -0.00501 0.01886 -0.01929 0.00342 0.01563 83 2S -0.20369 0.11070 -0.04268 0.03396 0.09973 84 2PX -0.23563 0.39756 0.01101 -0.03395 0.21219 85 2PY -0.12578 -0.31710 -0.14606 -0.16768 -0.17669 86 2PZ -0.07562 0.15497 0.08167 -0.01555 0.12780 87 3S 0.02654 -0.30770 -0.05198 -0.41038 -0.25446 88 3PX 0.43810 -1.06032 -0.00775 0.04951 -0.67342 89 3PY 0.33605 0.37634 0.28516 0.48433 0.48985 90 3PZ 0.07687 -0.17479 -0.05243 0.15647 -0.40879 91 4XX -0.01891 -0.03344 -0.00953 -0.01647 -0.03308 92 4YY -0.03848 0.05533 -0.02142 -0.02423 0.03365 93 4ZZ 0.03294 -0.01927 -0.01438 0.03799 0.00108 94 4XY -0.04567 0.00260 -0.00040 0.00159 0.00179 95 4XZ -0.01875 -0.00194 -0.00086 0.00604 -0.00505 96 4YZ 0.00049 0.01095 -0.02296 0.05286 0.00685 97 10 H 1S -0.05556 0.14328 -0.13384 0.26185 0.13246 98 2S 0.24013 -0.01122 0.14452 0.24893 -0.01295 99 11 H 1S 0.06102 0.05085 -0.07400 0.09362 0.11661 100 2S 0.04991 0.15872 -0.01202 0.42284 -0.07374 101 12 H 1S 0.06102 -0.05078 -0.07400 0.09359 -0.11664 102 2S 0.04995 -0.15877 -0.01200 0.42283 0.07368 103 13 O 1S -0.00123 0.00386 0.00515 -0.00494 0.00861 104 2S -0.08919 -0.08045 -0.05337 0.11885 0.04434 105 2PX 0.01816 -0.04948 0.02234 -0.04580 -0.11198 106 2PY 0.00508 -0.07576 0.00750 0.13884 -0.10009 107 2PZ -0.17051 -0.08581 -0.00030 0.05148 0.06793 108 3S 0.25444 -0.22233 0.10609 -0.12912 -0.58795 109 3PX 0.04901 0.14613 -0.03014 -0.02244 0.20598 110 3PY -0.05160 0.03991 0.05575 0.01727 0.08382 111 3PZ 0.01838 0.21023 -0.00442 -0.05300 0.04327 112 4XX -0.03904 -0.06583 0.00074 0.03648 -0.02550 113 4YY -0.01150 -0.01173 -0.01600 0.04069 0.02553 114 4ZZ -0.02461 -0.02208 -0.01627 0.02941 0.01946 115 4XY -0.01317 -0.03514 -0.00558 0.01752 -0.00517 116 4XZ -0.02016 -0.05745 0.01480 -0.00039 -0.03013 117 4YZ -0.02623 -0.02756 0.00190 0.00664 -0.00985 118 14 C 1S -0.01250 0.00000 -0.01153 0.01155 0.00000 119 2S 0.04231 0.00001 0.04495 -0.01703 0.00000 120 2PX -0.01594 0.00000 -0.04406 0.01701 0.00000 121 2PY -0.00002 0.21119 -0.00001 -0.00001 -0.09587 122 2PZ -0.36572 -0.00006 -0.04331 -0.00078 0.00000 123 3S 0.03328 0.00000 0.05054 -0.02891 0.00001 124 3PX 0.27556 0.00005 0.03827 -0.01029 0.00001 125 3PY 0.00004 -0.45156 0.00002 0.00001 0.13078 126 3PZ 1.29115 0.00022 0.15861 -0.20084 0.00002 127 4XX 0.04969 0.00001 -0.01284 0.00079 0.00000 128 4YY -0.02526 0.00000 0.01310 -0.03345 0.00000 129 4ZZ -0.05578 -0.00001 -0.00670 0.03671 0.00000 130 4XY 0.00000 -0.01618 0.00000 0.00000 -0.02520 131 4XZ 0.03193 0.00001 0.01735 -0.01471 0.00000 132 4YZ 0.00000 -0.00056 0.00000 0.00000 -0.00611 133 15 H 1S -0.01665 -0.00001 -0.07619 0.06291 -0.00001 134 2S 0.00493 0.00001 0.06598 -0.07340 0.00000 135 16 H 1S -0.40205 -0.00007 -0.09170 0.21872 -0.00002 136 2S -0.55106 -0.00010 -0.05838 0.05166 -0.00001 137 17 O 1S -0.00123 -0.00386 0.00515 -0.00494 -0.00861 138 2S -0.08920 0.08042 -0.05338 0.11885 -0.04436 139 2PX 0.01814 0.04948 0.02233 -0.04579 0.11198 140 2PY -0.00504 -0.07576 -0.00749 -0.13886 -0.10006 141 2PZ -0.17053 0.08575 -0.00031 0.05147 -0.06794 142 3S 0.25435 0.22241 0.10605 -0.12903 0.58796 143 3PX 0.04905 -0.14612 -0.03012 -0.02247 -0.20597 144 3PY 0.05158 0.03994 -0.05576 -0.01725 0.08381 145 3PZ 0.01846 -0.21022 -0.00440 -0.05301 -0.04325 146 4XX -0.03906 0.06582 0.00073 0.03648 0.02549 147 4YY -0.01151 0.01173 -0.01600 0.04069 -0.02554 148 4ZZ -0.02461 0.02207 -0.01627 0.02940 -0.01947 149 4XY 0.01318 -0.03514 0.00559 -0.01753 -0.00517 150 4XZ -0.02018 0.05745 0.01479 -0.00039 0.03013 151 4YZ 0.02624 -0.02755 -0.00190 -0.00664 -0.00985 152 18 C 1S -0.00005 0.00275 -0.01194 -0.00233 -0.03728 153 2S 0.03638 -0.12850 0.05462 0.07975 0.24880 154 2PX 0.12178 -0.03898 0.11904 0.21794 -0.04372 155 2PY -0.12080 0.05567 0.14870 -0.16912 -0.47925 156 2PZ 0.05888 -0.04783 0.08595 0.21650 0.01066 157 3S 0.05688 0.53194 -0.03911 0.02903 -1.05668 158 3PX -0.14427 0.10712 -0.21746 -0.52642 0.02320 159 3PY 0.25483 -0.55980 -0.20127 0.54346 0.96180 160 3PZ -0.08369 0.20816 -0.08000 -0.60020 -0.07347 161 4XX -0.01344 -0.02263 0.01310 -0.01329 -0.00777 162 4YY 0.03288 0.01087 -0.00052 0.05647 -0.04834 163 4ZZ -0.01162 -0.00032 -0.01133 -0.02612 0.02997 164 4XY -0.01099 0.01286 0.02700 -0.05371 -0.01240 165 4XZ 0.01649 0.01638 -0.00453 0.02881 -0.02615 166 4YZ -0.01250 0.00763 0.01785 -0.03210 -0.00871 167 19 H 1S -0.04004 -0.03043 -0.07825 -0.09931 -0.10781 168 2S 0.01227 0.16746 -0.05692 -0.19325 -0.08490 169 20 H 1S -0.00666 0.05041 -0.14249 -0.07561 -0.02159 170 2S -0.03238 0.16457 0.03888 -0.30277 -0.15563 171 21 C 1S -0.00005 -0.00275 -0.01195 -0.00233 0.03728 172 2S 0.03636 0.12851 0.05461 0.07976 -0.24881 173 2PX 0.12181 0.03905 0.11903 0.21801 0.04368 174 2PY 0.12078 0.05563 -0.14870 0.16909 -0.47926 175 2PZ 0.05887 0.04782 0.08596 0.21651 -0.01067 176 3S 0.05697 -0.53199 -0.03909 0.02901 1.05670 177 3PX -0.14434 -0.10722 -0.21745 -0.52666 -0.02310 178 3PY -0.25464 -0.55975 0.20131 -0.54339 0.96184 179 3PZ -0.08366 -0.20811 -0.07996 -0.60030 0.07352 180 4XX -0.01344 0.02263 0.01310 -0.01328 0.00777 181 4YY 0.03288 -0.01088 -0.00052 0.05647 0.04834 182 4ZZ -0.01162 0.00033 -0.01133 -0.02612 -0.02997 183 4XY 0.01099 0.01286 -0.02700 0.05371 -0.01241 184 4XZ 0.01650 -0.01638 -0.00453 0.02882 0.02615 185 4YZ 0.01250 0.00764 -0.01785 0.03210 -0.00872 186 22 H 1S -0.00665 -0.05039 -0.14248 -0.07563 0.02158 187 2S -0.03233 -0.16455 0.03891 -0.30281 0.15568 188 23 H 1S -0.04004 0.03042 -0.07825 -0.09931 0.10782 189 2S 0.01232 -0.16747 -0.05691 -0.19328 0.08491 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68822 0.70220 0.72661 0.74490 1 1 C 1S -0.04793 -0.01718 0.00211 -0.00040 -0.00885 2 2S 0.12627 -0.06671 -0.05074 -0.08162 -0.02101 3 2PX 0.13513 -0.42317 0.01455 0.13956 0.29256 4 2PY -0.19571 -0.08423 0.03352 0.00043 -0.18711 5 2PZ -0.18967 0.34872 -0.12012 -0.07287 -0.04971 6 3S -0.50352 0.34808 -0.03244 -0.34894 -0.17304 7 3PX -0.29675 0.68405 0.11874 -0.28144 -0.51435 8 3PY 0.44229 -0.31228 0.07566 -0.07530 -0.01028 9 3PZ 0.28093 -0.74976 0.29515 0.35443 0.54330 10 4XX 0.01646 0.01181 0.00416 -0.00199 0.00637 11 4YY -0.04247 -0.01023 -0.00548 -0.01339 -0.02419 12 4ZZ -0.01835 -0.01508 0.00471 -0.00431 -0.00587 13 4XY 0.00516 -0.00651 -0.00815 0.00168 -0.00701 14 4XZ -0.05781 0.00050 -0.02504 -0.01223 -0.00590 15 4YZ 0.00051 -0.00244 0.04823 0.04319 -0.01860 16 2 C 1S 0.02400 -0.01021 0.01283 -0.00824 -0.00399 17 2S -0.21594 0.01272 -0.15060 0.17305 0.07469 18 2PX 0.08423 -0.00028 0.06678 -0.58940 -0.27574 19 2PY 0.17567 0.01306 0.23175 0.08301 0.13597 20 2PZ -0.20804 -0.05987 -0.01382 -0.05900 0.22678 21 3S 0.94919 -0.32821 0.33827 -0.47678 0.20997 22 3PX -0.18133 -0.07907 -0.55879 1.32593 0.55984 23 3PY -0.63490 0.05417 -0.48385 -0.30666 -0.41653 24 3PZ -0.05254 0.42224 0.15750 0.51555 0.02553 25 4XX -0.00013 0.00202 -0.01485 -0.02121 0.01911 26 4YY 0.03201 -0.00558 0.02520 0.04983 -0.01515 27 4ZZ -0.01359 -0.00286 -0.00641 -0.01241 0.01160 28 4XY 0.01095 0.02182 -0.01516 -0.00441 0.02595 29 4XZ 0.05935 -0.02623 -0.00311 -0.00531 0.01220 30 4YZ 0.01186 0.02135 0.00198 -0.01395 0.01001 31 3 C 1S -0.02400 0.01020 0.01283 -0.00824 0.00399 32 2S 0.21592 -0.01272 -0.15061 0.17304 -0.07473 33 2PX -0.08421 0.00028 0.06675 -0.58936 0.27581 34 2PY 0.17563 0.01305 -0.23180 -0.08301 0.13596 35 2PZ 0.20802 0.05985 -0.01383 -0.05902 -0.22674 36 3S -0.94910 0.32823 0.33849 -0.47679 -0.20988 37 3PX 0.18129 0.07909 -0.55874 1.32585 -0.56007 38 3PY -0.63476 0.05424 0.48407 0.30667 -0.41651 39 3PZ 0.05261 -0.42221 0.15752 0.51551 -0.02566 40 4XX 0.00013 -0.00201 -0.01485 -0.02121 -0.01911 41 4YY -0.03201 0.00558 0.02520 0.04983 0.01514 42 4ZZ 0.01359 0.00286 -0.00640 -0.01241 -0.01160 43 4XY 0.01095 0.02182 0.01516 0.00441 0.02595 44 4XZ -0.05935 0.02623 -0.00310 -0.00532 -0.01220 45 4YZ 0.01185 0.02135 -0.00198 0.01395 0.01001 46 4 C 1S 0.04793 0.01718 0.00210 -0.00040 0.00886 47 2S -0.12628 0.06671 -0.05072 -0.08163 0.02100 48 2PX -0.13513 0.42317 0.01460 0.13952 -0.29256 49 2PY -0.19570 -0.08421 -0.03348 -0.00046 -0.18709 50 2PZ 0.18966 -0.34872 -0.12016 -0.07285 0.04971 51 3S 0.50346 -0.34811 -0.03263 -0.34893 0.17315 52 3PX 0.29678 -0.68406 0.11867 -0.28137 0.51437 53 3PY 0.44227 -0.31232 -0.07574 0.07529 -0.01033 54 3PZ -0.28085 0.74977 0.29530 0.35435 -0.54334 55 4XX -0.01646 -0.01181 0.00417 -0.00199 -0.00637 56 4YY 0.04247 0.01024 -0.00549 -0.01339 0.02419 57 4ZZ 0.01835 0.01508 0.00470 -0.00431 0.00587 58 4XY 0.00516 -0.00651 0.00815 -0.00168 -0.00701 59 4XZ 0.05780 -0.00050 -0.02505 -0.01222 0.00590 60 4YZ 0.00051 -0.00244 -0.04823 -0.04320 -0.01860 61 5 H 1S -0.19285 -0.06070 0.03742 0.02390 -0.10143 62 2S 0.10329 0.21471 -0.22893 -0.13299 -0.00962 63 6 H 1S 0.19286 0.06070 0.03740 0.02392 0.10145 64 2S -0.10333 -0.21472 -0.22895 -0.13299 0.00960 65 7 C 1S 0.00394 0.00900 0.00050 0.01500 0.00034 66 2S -0.11119 0.00388 -0.28694 0.17689 0.35657 67 2PX -0.14393 0.22368 -0.07411 0.07243 0.31186 68 2PY 0.22108 -0.03600 -0.16660 0.03665 -0.40501 69 2PZ 0.08114 -0.01073 -0.25389 -0.15395 -0.18311 70 3S 0.89959 -0.32598 0.83687 -0.70645 -2.01401 71 3PX 0.39286 -0.74860 0.34189 -0.03082 -0.97955 72 3PY -1.01546 0.13629 0.47553 -0.30218 1.27362 73 3PZ 0.22784 -0.23804 0.52235 0.06654 -0.13405 74 4XX -0.03943 -0.02214 0.04069 -0.00746 0.02622 75 4YY 0.04291 -0.00876 -0.00940 0.01590 -0.05908 76 4ZZ -0.00580 0.01292 -0.04714 0.01617 0.01607 77 4XY 0.00667 -0.00320 0.03758 -0.01207 -0.01486 78 4XZ 0.01701 -0.01972 0.00767 0.00608 0.00703 79 4YZ -0.00847 -0.00546 -0.00227 -0.00772 -0.00128 80 8 H 1S 0.14055 0.10095 0.01243 0.08955 -0.01472 81 2S 0.38815 -0.17518 -0.08842 0.20401 -0.29062 82 9 C 1S -0.00394 -0.00900 0.00050 0.01500 -0.00034 83 2S 0.11116 -0.00387 -0.28694 0.17685 -0.35662 84 2PX 0.14391 -0.22367 -0.07412 0.07240 -0.31187 85 2PY 0.22107 -0.03603 0.16663 -0.03669 -0.40499 86 2PZ -0.08115 0.01074 -0.25387 -0.15392 0.18309 87 3S -0.89956 0.32591 0.83672 -0.70625 2.01417 88 3PX -0.39283 0.74858 0.34188 -0.03073 0.97963 89 3PY -1.01542 0.13633 -0.47568 0.30230 1.27350 90 3PZ -0.22781 0.23803 0.52222 0.06654 0.13410 91 4XX 0.03943 0.02214 0.04069 -0.00747 -0.02622 92 4YY -0.04292 0.00875 -0.00941 0.01590 0.05908 93 4ZZ 0.00581 -0.01292 -0.04714 0.01617 -0.01607 94 4XY 0.00666 -0.00320 -0.03758 0.01207 -0.01486 95 4XZ -0.01701 0.01972 0.00767 0.00608 -0.00703 96 4YZ -0.00847 -0.00546 0.00227 0.00772 -0.00128 97 10 H 1S -0.14053 -0.10095 0.01241 0.08957 0.01469 98 2S -0.38812 0.17521 -0.08847 0.20403 0.29058 99 11 H 1S -0.09456 0.12886 0.06123 0.10118 0.14195 100 2S -0.06770 -0.01375 0.14057 0.04838 -0.17933 101 12 H 1S 0.09458 -0.12887 0.06123 0.10117 -0.14197 102 2S 0.06774 0.01378 0.14050 0.04837 0.17934 103 13 O 1S -0.00283 -0.00804 0.01357 -0.00480 -0.00538 104 2S 0.07381 -0.11222 -0.04408 -0.00411 -0.05525 105 2PX -0.02413 0.14142 -0.19707 0.06816 0.06878 106 2PY 0.03387 0.08520 -0.15270 0.00112 -0.00222 107 2PZ -0.02823 -0.14828 0.09272 -0.02189 -0.02084 108 3S -0.21117 0.64497 -0.49824 0.15839 0.46544 109 3PX 0.01335 -0.16327 0.30110 -0.13369 -0.18186 110 3PY 0.06066 -0.12985 0.18754 0.01658 -0.11588 111 3PZ 0.02650 0.03777 0.03221 -0.06067 -0.12428 112 4XX 0.03077 -0.01850 -0.06103 0.01370 -0.01535 113 4YY 0.00654 -0.03778 -0.00685 -0.00305 0.00726 114 4ZZ 0.01126 -0.02579 0.00997 -0.01752 -0.03411 115 4XY -0.00703 -0.00034 -0.01212 -0.00896 0.02104 116 4XZ -0.00124 0.00499 -0.03457 -0.00431 0.02193 117 4YZ -0.01540 0.00613 -0.00543 0.01985 0.03989 118 14 C 1S 0.00000 0.00000 -0.00804 0.00980 0.00000 119 2S -0.00001 0.00000 -0.17579 -0.05902 -0.00001 120 2PX 0.00000 0.00000 -0.03547 0.02054 0.00000 121 2PY 0.02564 0.15668 0.00001 0.00000 -0.04684 122 2PZ 0.00000 0.00000 0.13601 -0.09843 0.00001 123 3S 0.00001 -0.00001 0.39055 0.09047 0.00001 124 3PX 0.00002 0.00000 0.34298 -0.07447 0.00001 125 3PY 0.00621 -0.33056 -0.00002 0.00001 0.17254 126 3PZ 0.00001 -0.00002 -0.20085 0.02313 -0.00001 127 4XX 0.00000 0.00000 -0.00916 -0.02993 0.00000 128 4YY 0.00000 0.00000 0.00406 -0.01141 0.00000 129 4ZZ 0.00000 0.00000 -0.01043 0.04309 0.00000 130 4XY 0.00625 0.01327 0.00000 0.00000 0.01781 131 4XZ 0.00000 0.00000 0.04743 -0.00206 0.00000 132 4YZ -0.00033 0.01482 0.00000 0.00000 -0.00851 133 15 H 1S -0.00001 0.00000 -0.23681 0.00120 0.00001 134 2S -0.00001 0.00000 -0.23368 0.07883 -0.00002 135 16 H 1S 0.00000 0.00001 -0.12331 0.21942 -0.00002 136 2S -0.00001 0.00001 0.10965 -0.14269 0.00002 137 17 O 1S 0.00283 0.00804 0.01357 -0.00480 0.00539 138 2S -0.07380 0.11222 -0.04409 -0.00410 0.05525 139 2PX 0.02411 -0.14141 -0.19707 0.06815 -0.06880 140 2PY 0.03387 0.08518 0.15271 -0.00112 -0.00221 141 2PZ 0.02824 0.14829 0.09275 -0.02190 0.02085 142 3S 0.21112 -0.64495 -0.49821 0.15835 -0.46551 143 3PX -0.01333 0.16326 0.30108 -0.13368 0.18190 144 3PY 0.06065 -0.12984 -0.18754 -0.01659 -0.11590 145 3PZ -0.02650 -0.03778 0.03219 -0.06065 0.12428 146 4XX -0.03077 0.01850 -0.06103 0.01371 0.01535 147 4YY -0.00653 0.03778 -0.00686 -0.00305 -0.00726 148 4ZZ -0.01125 0.02579 0.00997 -0.01751 0.03412 149 4XY -0.00703 -0.00034 0.01212 0.00896 0.02104 150 4XZ 0.00124 -0.00498 -0.03457 -0.00431 -0.02193 151 4YZ -0.01540 0.00613 0.00542 -0.01984 0.03989 152 18 C 1S -0.01881 -0.01041 0.00186 0.02449 -0.00057 153 2S 0.30510 0.11413 -0.05937 -0.09944 0.01191 154 2PX 0.32405 0.02066 -0.16813 -0.09209 0.15482 155 2PY -0.22211 -0.36840 0.08642 -0.30754 -0.06298 156 2PZ 0.23384 -0.01306 0.22221 -0.10678 0.05417 157 3S -1.04964 -0.44169 -0.33517 0.94817 -0.02319 158 3PX -1.12441 -0.10556 0.27936 0.30476 -0.56355 159 3PY 0.74526 1.11308 -0.20290 0.71201 0.54369 160 3PZ -0.84666 -0.13644 -0.55204 0.31709 -0.28080 161 4XX 0.01826 0.02767 0.02106 0.03597 0.01823 162 4YY -0.01637 -0.03550 -0.02759 0.01592 -0.00882 163 4ZZ 0.00353 0.00769 -0.02027 -0.01856 -0.01280 164 4XY -0.00294 -0.00328 -0.06720 -0.01659 0.00226 165 4XZ 0.01610 0.01568 -0.03800 0.04074 0.01621 166 4YZ -0.00436 0.00231 0.03283 0.03013 0.00461 167 19 H 1S -0.13480 -0.07026 0.29526 0.21750 -0.00729 168 2S -0.30557 -0.21118 0.01001 -0.11405 -0.27814 169 20 H 1S -0.11348 -0.09441 -0.09642 -0.00733 -0.15120 170 2S -0.29993 -0.23438 -0.06152 0.07226 -0.18957 171 21 C 1S 0.01882 0.01041 0.00186 0.02449 0.00057 172 2S -0.30511 -0.11412 -0.05934 -0.09943 -0.01191 173 2PX -0.32407 -0.02066 -0.16807 -0.09209 -0.15481 174 2PY -0.22210 -0.36838 -0.08638 0.30756 -0.06303 175 2PZ -0.23380 0.01307 0.22223 -0.10679 -0.05414 176 3S 1.04964 0.44172 -0.33533 0.94808 0.02302 177 3PX 1.12447 0.10558 0.27912 0.30477 0.56354 178 3PY 0.74520 1.11302 0.20274 -0.71204 0.54381 179 3PZ 0.84655 0.13640 -0.55219 0.31710 0.28068 180 4XX -0.01826 -0.02768 0.02106 0.03597 -0.01823 181 4YY 0.01637 0.03550 -0.02760 0.01591 0.00881 182 4ZZ -0.00353 -0.00769 -0.02027 -0.01856 0.01279 183 4XY -0.00293 -0.00328 0.06719 0.01659 0.00227 184 4XZ -0.01610 -0.01568 -0.03800 0.04073 -0.01622 185 4YZ -0.00436 0.00231 -0.03283 -0.03013 0.00461 186 22 H 1S 0.11346 0.09441 -0.09644 -0.00731 0.15118 187 2S 0.29992 0.23436 -0.06158 0.07226 0.18957 188 23 H 1S 0.13483 0.07025 0.29525 0.21748 0.00731 189 2S 0.30556 0.21117 0.00994 -0.11404 0.27813 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77589 0.80107 0.81625 0.83722 1 1 C 1S -0.02442 -0.00735 -0.01745 0.00498 -0.00807 2 2S 0.25966 0.15467 0.02624 -0.09587 0.09703 3 2PX -0.16744 -0.05079 -0.07197 -0.04899 0.01113 4 2PY 0.22473 0.08947 0.22533 0.00278 0.16415 5 2PZ -0.06776 -0.17918 0.02997 0.06303 0.17710 6 3S -0.92467 -1.04344 0.72212 -0.09243 -0.75049 7 3PX 0.23596 0.31778 0.24918 0.04897 -0.00999 8 3PY -0.62316 -0.29790 -0.76182 -0.06155 -0.36622 9 3PZ 0.09766 0.58576 -0.72071 0.00216 -0.09689 10 4XX 0.02885 0.02153 -0.00577 0.00487 0.03054 11 4YY -0.00482 0.00628 0.03661 -0.01364 0.00250 12 4ZZ -0.01556 -0.03187 -0.02466 -0.00333 -0.01756 13 4XY 0.02312 0.02834 0.00235 0.01454 0.01638 14 4XZ -0.00728 0.00817 -0.01955 0.00604 -0.00759 15 4YZ 0.01086 0.07140 -0.00011 0.00713 0.01159 16 2 C 1S 0.01089 -0.00133 0.01672 -0.00065 0.00626 17 2S 0.09242 -0.08374 -0.12666 0.01037 -0.10620 18 2PX -0.02852 0.08305 0.32172 0.02369 -0.06027 19 2PY -0.22343 0.17885 0.07889 0.12093 0.25068 20 2PZ -0.47250 -0.36182 -0.18663 0.04966 -0.05382 21 3S 0.06475 0.69016 0.48163 -0.06278 0.13454 22 3PX 0.30026 -0.06268 -1.31875 0.10449 0.23500 23 3PY 0.46333 -0.77985 -0.00420 -0.28965 -0.44239 24 3PZ 1.01844 1.07845 0.05794 0.12404 0.46933 25 4XX -0.01679 -0.01436 0.03168 0.00064 0.00506 26 4YY 0.00617 0.00636 -0.03083 0.00932 0.00682 27 4ZZ 0.02840 0.02288 0.01147 -0.00719 -0.00231 28 4XY -0.00317 0.00160 0.01623 0.00782 0.00085 29 4XZ 0.02536 -0.00063 0.02042 0.00393 -0.00051 30 4YZ -0.03537 -0.03404 0.00246 -0.00091 0.00496 31 3 C 1S 0.01089 -0.00133 -0.01672 -0.00065 0.00626 32 2S 0.09243 -0.08373 0.12665 0.01037 -0.10621 33 2PX -0.02855 0.08300 -0.32173 0.02367 -0.06021 34 2PY 0.22346 -0.17883 0.07891 -0.12089 -0.25069 35 2PZ -0.47250 -0.36180 0.18670 0.04966 -0.05384 36 3S 0.06460 0.69005 -0.48165 -0.06290 0.13451 37 3PX 0.30037 -0.06251 1.31878 0.10465 0.23473 38 3PY -0.46344 0.77979 -0.00430 0.28954 0.44224 39 3PZ 1.01841 1.07839 -0.05813 0.12398 0.46888 40 4XX -0.01679 -0.01436 -0.03168 0.00064 0.00508 41 4YY 0.00617 0.00636 0.03082 0.00932 0.00679 42 4ZZ 0.02840 0.02288 -0.01148 -0.00719 -0.00231 43 4XY 0.00317 -0.00160 0.01623 -0.00782 -0.00085 44 4XZ 0.02536 -0.00063 -0.02042 0.00392 -0.00050 45 4YZ 0.03538 0.03404 0.00245 0.00091 -0.00496 46 4 C 1S -0.02442 -0.00735 0.01745 0.00499 -0.00806 47 2S 0.25966 0.15466 -0.02628 -0.09589 0.09691 48 2PX -0.16744 -0.05077 0.07199 -0.04898 0.01111 49 2PY -0.22474 -0.08946 0.22535 -0.00279 -0.16433 50 2PZ -0.06776 -0.17918 -0.02994 0.06303 0.17710 51 3S -0.92465 -1.04347 -0.72197 -0.09234 -0.74978 52 3PX 0.23591 0.31771 -0.24924 0.04890 -0.01008 53 3PY 0.62313 0.29780 -0.76188 0.06155 0.36647 54 3PZ 0.09757 0.58575 0.72063 0.00214 -0.09713 55 4XX 0.02885 0.02153 0.00577 0.00487 0.03053 56 4YY -0.00482 0.00628 -0.03662 -0.01364 0.00252 57 4ZZ -0.01556 -0.03187 0.02466 -0.00333 -0.01757 58 4XY -0.02312 -0.02835 0.00235 -0.01454 -0.01638 59 4XZ -0.00728 0.00817 0.01955 0.00605 -0.00760 60 4YZ -0.01087 -0.07140 -0.00010 -0.00714 -0.01159 61 5 H 1S -0.12636 0.09869 -0.01174 0.07976 -0.05171 62 2S 0.21771 -0.27695 0.47058 -0.04737 0.24599 63 6 H 1S -0.12635 0.09869 0.01176 0.07978 -0.05169 64 2S 0.21774 -0.27696 -0.47057 -0.04739 0.24609 65 7 C 1S 0.00513 -0.01303 -0.00826 0.01230 0.00466 66 2S 0.07194 0.12232 0.06694 0.16281 0.19023 67 2PX -0.08025 0.00529 0.14340 0.25812 0.23830 68 2PY -0.02474 -0.17939 -0.44410 -0.03607 -0.01155 69 2PZ 0.16048 0.23365 0.09862 0.02029 -0.10039 70 3S 0.03359 0.43199 -0.92797 -0.27478 -0.47251 71 3PX -0.07616 -0.06017 -0.57657 -0.42566 -0.36362 72 3PY 0.01299 0.66721 1.69097 0.04610 -0.05667 73 3PZ -0.12026 -0.35691 -0.04364 -0.16219 0.05981 74 4XX -0.01771 -0.03218 0.01427 -0.00989 0.00424 75 4YY 0.01135 0.04312 -0.07162 0.01538 0.02224 76 4ZZ 0.02128 -0.02045 0.02401 0.02572 -0.01016 77 4XY -0.01163 0.06279 -0.00622 0.03563 0.03154 78 4XZ 0.04545 -0.03649 0.01436 0.02791 -0.02191 79 4YZ -0.04010 0.02970 -0.01861 0.03861 0.04568 80 8 H 1S 0.25050 -0.25357 0.16918 -0.06680 -0.13939 81 2S -0.22887 -0.17510 -0.64243 0.03284 0.35826 82 9 C 1S 0.00514 -0.01303 0.00826 0.01230 0.00466 83 2S 0.07192 0.12232 -0.06697 0.16282 0.19033 84 2PX -0.08029 0.00528 -0.14343 0.25810 0.23828 85 2PY 0.02467 0.17933 -0.44413 0.03605 0.01151 86 2PZ 0.16048 0.23366 -0.09867 0.02028 -0.10061 87 3S 0.03376 0.43209 0.92790 -0.27475 -0.47238 88 3PX -0.07602 -0.06013 0.57667 -0.42563 -0.36345 89 3PY -0.01277 -0.66699 1.69108 -0.04596 0.05723 90 3PZ -0.12021 -0.35696 0.04374 -0.16219 0.06062 91 4XX -0.01771 -0.03219 -0.01427 -0.00989 0.00424 92 4YY 0.01135 0.04314 0.07161 0.01539 0.02225 93 4ZZ 0.02128 -0.02045 -0.02401 0.02572 -0.01014 94 4XY 0.01162 -0.06279 -0.00621 -0.03563 -0.03154 95 4XZ 0.04545 -0.03649 -0.01436 0.02791 -0.02191 96 4YZ 0.04010 -0.02970 -0.01861 -0.03861 -0.04568 97 10 H 1S 0.25050 -0.25358 -0.16917 -0.06679 -0.13939 98 2S -0.22879 -0.17504 0.64249 0.03287 0.35886 99 11 H 1S 0.12351 0.02001 0.00252 -0.02879 -0.05671 100 2S -0.25534 0.34016 -0.11414 0.16152 0.22962 101 12 H 1S 0.12349 0.01999 -0.00252 -0.02881 -0.05671 102 2S -0.25528 0.34019 0.11407 0.16160 0.22962 103 13 O 1S -0.00194 0.00518 0.00411 0.00605 0.00174 104 2S -0.07997 0.16118 0.00737 -0.16453 -0.03587 105 2PX -0.13078 0.11883 -0.01499 -0.15487 0.04784 106 2PY 0.08059 -0.13583 0.02933 -0.11734 -0.08020 107 2PZ -0.03104 0.07556 -0.00030 -0.04274 -0.06284 108 3S 0.22284 -0.26521 -0.00314 0.32500 0.20965 109 3PX 0.02070 0.04630 0.10979 0.12582 -0.21431 110 3PY -0.10046 -0.02809 -0.13132 0.14159 0.06021 111 3PZ 0.08936 -0.06041 0.01628 -0.04936 0.14545 112 4XX -0.00852 0.06763 -0.01154 0.02253 0.00462 113 4YY -0.01852 0.03049 0.03826 -0.09661 -0.04733 114 4ZZ -0.04064 0.05574 -0.00348 -0.06826 0.01819 115 4XY 0.00807 -0.03413 0.03140 -0.03383 -0.00159 116 4XZ -0.00217 0.03931 0.00102 0.02772 0.04169 117 4YZ 0.00467 -0.03857 0.00445 0.02097 -0.03138 118 14 C 1S -0.03705 0.03276 0.00000 -0.04439 -0.01012 119 2S 0.08940 0.36773 -0.00004 0.18673 0.25911 120 2PX -0.10244 0.13128 -0.00002 0.40372 -0.46617 121 2PY -0.00001 0.00001 -0.00183 0.00000 -0.00001 122 2PZ 0.28264 -0.29076 0.00001 -0.24123 0.61858 123 3S -0.09544 -0.79153 0.00007 -0.18270 -0.41842 124 3PX 0.51360 -0.79429 0.00007 -0.87833 0.94491 125 3PY 0.00001 -0.00001 -0.06146 -0.00001 0.00002 126 3PZ -0.51603 0.54586 -0.00003 0.23015 -1.56837 127 4XX -0.04809 0.01620 0.00001 -0.17689 0.04113 128 4YY -0.00668 0.08771 -0.00001 0.08525 0.07739 129 4ZZ 0.00398 -0.00014 0.00000 0.07111 -0.08777 130 4XY 0.00000 0.00000 0.00576 0.00000 0.00000 131 4XZ 0.02927 -0.04689 0.00000 0.00928 -0.03471 132 4YZ 0.00000 0.00000 0.01288 0.00000 0.00000 133 15 H 1S -0.36688 0.26401 0.00003 -0.82231 0.20554 134 2S -0.12015 0.65235 -0.00009 1.32523 -0.97102 135 16 H 1S -0.18395 0.16741 0.00001 0.12881 -0.42554 136 2S 0.36844 -0.25385 0.00001 -0.42717 1.57428 137 17 O 1S -0.00194 0.00518 -0.00411 0.00605 0.00175 138 2S -0.07997 0.16119 -0.00737 -0.16452 -0.03582 139 2PX -0.13079 0.11883 0.01500 -0.15487 0.04787 140 2PY -0.08059 0.13583 0.02931 0.11735 0.08018 141 2PZ -0.03104 0.07556 0.00030 -0.04275 -0.06291 142 3S 0.22280 -0.26520 0.00313 0.32500 0.20944 143 3PX 0.02071 0.04627 -0.10982 0.12580 -0.21427 144 3PY 0.10044 0.02808 -0.13131 -0.14159 -0.06025 145 3PZ 0.08937 -0.06042 -0.01628 -0.04937 0.14546 146 4XX -0.00851 0.06764 0.01154 0.02253 0.00463 147 4YY -0.01852 0.03048 -0.03826 -0.09661 -0.04732 148 4ZZ -0.04064 0.05575 0.00348 -0.06826 0.01820 149 4XY -0.00807 0.03413 0.03139 0.03382 0.00160 150 4XZ -0.00217 0.03931 -0.00103 0.02772 0.04169 151 4YZ -0.00467 0.03856 0.00444 -0.02097 0.03137 152 18 C 1S 0.01172 0.00946 0.00096 -0.00945 -0.00571 153 2S 0.12269 -0.00054 -0.00291 -0.09012 -0.16363 154 2PX -0.11668 -0.03563 0.05219 0.14410 0.13867 155 2PY -0.07512 -0.10672 0.24760 -0.03189 -0.04889 156 2PZ -0.01790 0.06482 0.38556 -0.05134 -0.04837 157 3S 0.16385 0.15734 0.06987 0.44571 0.68320 158 3PX 0.52393 0.12159 -0.43152 -0.35609 -0.32748 159 3PY 0.05977 0.28283 -1.12806 0.28607 0.39067 160 3PZ 0.18245 -0.27389 -1.28860 0.04921 -0.03469 161 4XX 0.00893 -0.00261 -0.05174 -0.01195 -0.00905 162 4YY 0.01114 0.00947 0.02224 0.01220 0.00543 163 4ZZ 0.02030 0.00252 0.02573 -0.01603 -0.01825 164 4XY 0.03921 -0.02409 0.00043 -0.00085 -0.02329 165 4XZ 0.01473 -0.00076 -0.00196 0.02257 0.02914 166 4YZ 0.02345 0.00570 -0.01027 -0.02476 -0.02090 167 19 H 1S 0.04103 0.10061 -0.19404 -0.16074 -0.10025 168 2S 0.26944 -0.00763 0.37482 -0.21388 -0.28211 169 20 H 1S 0.11194 0.06569 0.19464 -0.06245 -0.06541 170 2S 0.13533 -0.17688 -0.55890 -0.11403 -0.20621 171 21 C 1S 0.01172 0.00946 -0.00097 -0.00945 -0.00571 172 2S 0.12268 -0.00055 0.00292 -0.09012 -0.16355 173 2PX -0.11671 -0.03562 -0.05218 0.14412 0.13890 174 2PY 0.07515 0.10675 0.24758 0.03191 0.04878 175 2PZ -0.01791 0.06477 -0.38560 -0.05142 -0.04862 176 3S 0.16390 0.15735 -0.06990 0.44574 0.68309 177 3PX 0.52407 0.12157 0.43147 -0.35611 -0.32828 178 3PY -0.05984 -0.28294 -1.12803 -0.28614 -0.39012 179 3PZ 0.18253 -0.27371 1.28865 0.04953 -0.03404 180 4XX 0.00893 -0.00260 0.05174 -0.01195 -0.00905 181 4YY 0.01114 0.00946 -0.02224 0.01219 0.00544 182 4ZZ 0.02030 0.00252 -0.02573 -0.01603 -0.01825 183 4XY -0.03921 0.02409 0.00043 0.00085 0.02329 184 4XZ 0.01473 -0.00076 0.00196 0.02257 0.02915 185 4YZ -0.02345 -0.00570 -0.01028 0.02476 0.02089 186 22 H 1S 0.11194 0.06568 -0.19469 -0.06245 -0.06546 187 2S 0.13536 -0.17680 0.55896 -0.11390 -0.20568 188 23 H 1S 0.04104 0.10063 0.19404 -0.16073 -0.10026 189 2S 0.26945 -0.00770 -0.37486 -0.21396 -0.28248 91 92 93 94 95 V V V V V Eigenvalues -- 0.83793 0.84857 0.84878 0.86325 0.86489 1 1 C 1S 0.01841 0.01269 0.00893 -0.02066 0.01631 2 2S -0.19504 -0.10185 0.14583 0.21048 0.06462 3 2PX -0.12901 -0.05943 -0.30518 0.19521 -0.23144 4 2PY 0.16620 -0.07188 -0.50463 0.14695 -0.01999 5 2PZ -0.07627 -0.04893 -0.26119 0.41360 -0.20153 6 3S 0.76738 0.08279 -1.91257 0.15832 -0.54635 7 3PX 0.30185 0.19053 1.42281 -0.62821 0.34092 8 3PY 0.04520 0.03900 1.99336 -0.86507 -0.19972 9 3PZ 0.08295 0.18027 1.53924 -1.24051 0.57407 10 4XX -0.00923 0.01146 0.01576 0.01427 -0.02963 11 4YY 0.01818 -0.01222 -0.07090 0.04322 0.00008 12 4ZZ -0.01471 -0.00216 0.02292 -0.00780 0.04113 13 4XY -0.00044 0.02309 -0.00886 -0.01910 0.03556 14 4XZ -0.01843 0.02975 0.00960 -0.03292 -0.01088 15 4YZ -0.00769 0.01824 -0.00578 -0.04369 0.06158 16 2 C 1S 0.00848 -0.00987 -0.01157 -0.02344 0.00741 17 2S -0.02703 -0.05855 -0.00040 0.26393 0.00063 18 2PX 0.18848 0.13436 0.22189 -0.00071 -0.01662 19 2PY 0.09264 -0.09220 0.29766 0.24716 0.03693 20 2PZ 0.01957 -0.07393 0.12125 0.06736 -0.11036 21 3S 0.46032 0.38084 1.27927 -0.78933 0.48520 22 3PX -0.93024 -0.11381 -1.20113 -0.15398 0.13754 23 3PY -0.11665 0.09989 -1.39989 -0.26273 -0.05923 24 3PZ -0.75274 0.08534 -0.03679 -0.07607 0.56094 25 4XX 0.03813 -0.01171 -0.01588 0.05250 0.03660 26 4YY -0.03429 -0.01107 0.00065 -0.08044 -0.01438 27 4ZZ 0.01411 0.00922 0.04144 0.04450 0.00565 28 4XY -0.00652 -0.00463 -0.03109 -0.00669 -0.03784 29 4XZ 0.02551 0.00185 0.00300 0.00664 0.03325 30 4YZ 0.00588 0.00158 -0.00345 0.04495 -0.02173 31 3 C 1S -0.00848 -0.01001 0.01146 0.02344 0.00743 32 2S 0.02693 -0.05852 -0.00027 -0.26394 0.00038 33 2PX -0.18851 0.13700 -0.22027 0.00071 -0.01661 34 2PY 0.09250 0.08859 0.29883 0.24724 -0.03662 35 2PZ -0.01960 -0.07253 -0.12206 -0.06727 -0.11040 36 3S -0.46011 0.39620 -1.27480 0.78894 0.48575 37 3PX 0.93045 -0.12816 1.19962 0.15390 0.13758 38 3PY -0.11643 -0.08302 -1.40122 -0.26292 0.05858 39 3PZ 0.75307 0.08502 0.03748 0.07563 0.56080 40 4XX -0.03813 -0.01189 0.01573 -0.05253 0.03657 41 4YY 0.03429 -0.01108 -0.00078 0.08045 -0.01431 42 4ZZ -0.01412 0.00971 -0.04133 -0.04451 0.00560 43 4XY -0.00652 0.00501 -0.03104 -0.00672 0.03783 44 4XZ -0.02551 0.00190 -0.00298 -0.00666 0.03324 45 4YZ 0.00589 -0.00153 -0.00347 0.04494 0.02175 46 4 C 1S -0.01841 0.01279 -0.00878 0.02065 0.01632 47 2S 0.19508 -0.10011 -0.14708 -0.21054 0.06440 48 2PX 0.12900 -0.06307 0.30450 -0.19503 -0.23156 49 2PY 0.16610 0.07781 -0.50369 0.14694 0.02004 50 2PZ 0.07637 -0.05207 0.26055 -0.41345 -0.20179 51 3S -0.76790 0.06001 1.91383 -0.15787 -0.54596 52 3PX -0.30183 0.20752 -1.42054 0.62793 0.34122 53 3PY 0.04550 -0.06251 1.99263 -0.86522 0.19927 54 3PZ -0.08297 0.19877 -1.53702 1.24000 0.57463 55 4XX 0.00924 0.01164 -0.01563 -0.01425 -0.02964 56 4YY -0.01819 -0.01305 0.07075 -0.04322 0.00006 57 4ZZ 0.01470 -0.00190 -0.02295 0.00777 0.04114 58 4XY -0.00046 -0.02299 -0.00912 -0.01907 -0.03558 59 4XZ 0.01843 0.02985 -0.00924 0.03294 -0.01085 60 4YZ -0.00770 -0.01817 -0.00599 -0.04364 -0.06161 61 5 H 1S 0.06160 0.12524 0.15834 -0.32123 0.24708 62 2S -0.22241 -0.30369 -1.39655 1.28267 -0.45703 63 6 H 1S -0.06159 0.12711 -0.15685 0.32105 0.24732 64 2S 0.22252 -0.32030 1.39280 -1.28231 -0.45782 65 7 C 1S -0.01913 -0.01177 -0.00704 0.00000 -0.01134 66 2S 0.19673 0.15437 -0.02970 0.00367 0.22609 67 2PX -0.02855 -0.14601 0.02074 -0.05399 0.00857 68 2PY 0.12258 0.07582 0.06886 0.32519 0.20831 69 2PZ -0.45972 -0.04137 -0.03012 -0.15252 -0.30882 70 3S 0.31373 -0.22824 -0.08680 0.49781 -0.76265 71 3PX 0.38200 0.09896 -0.01787 0.28062 0.08657 72 3PY -1.04088 -0.17387 0.34046 -0.98986 -0.56433 73 3PZ 1.69428 0.09980 0.16015 0.45064 0.60153 74 4XX 0.00571 -0.03042 0.02990 0.01750 0.02261 75 4YY 0.02929 0.00920 -0.00196 0.04164 -0.00475 76 4ZZ 0.01130 0.02221 -0.03629 -0.02394 0.01432 77 4XY 0.00654 -0.00040 0.00812 0.00864 0.02309 78 4XZ 0.00127 -0.00515 -0.00878 -0.01991 -0.01184 79 4YZ 0.00555 0.02692 0.00610 0.02072 0.05359 80 8 H 1S -0.07746 -0.05560 -0.18328 -0.22451 -0.19704 81 2S 1.26153 0.19685 0.05539 0.71843 0.90711 82 9 C 1S 0.01913 -0.01185 0.00690 0.00001 -0.01134 83 2S -0.19660 0.15406 0.03144 -0.00389 0.22612 84 2PX 0.02867 -0.14575 -0.02251 0.05399 0.00860 85 2PY 0.12253 -0.07661 0.06799 0.32536 -0.20806 86 2PZ 0.45964 -0.04180 0.02970 0.15279 -0.30879 87 3S -0.31410 -0.22934 0.08433 -0.49713 -0.76298 88 3PX -0.38223 0.09875 0.01912 -0.28072 0.08647 89 3PY -1.04068 0.16986 0.34239 -0.99032 0.56371 90 3PZ -1.69423 0.10198 -0.15902 -0.45115 0.60150 91 4XX -0.00571 -0.03007 -0.03026 -0.01751 0.02259 92 4YY -0.02928 0.00918 0.00207 -0.04164 -0.00478 93 4ZZ -0.01129 0.02178 0.03655 0.02393 0.01434 94 4XY 0.00652 0.00031 0.00813 0.00866 -0.02308 95 4XZ -0.00129 -0.00525 0.00873 0.01993 -0.01182 96 4YZ 0.00552 -0.02699 0.00580 0.02076 -0.05358 97 10 H 1S 0.07736 -0.05776 0.18266 0.22468 -0.19688 98 2S -1.26123 0.19768 -0.05327 -0.71920 0.90677 99 11 H 1S 0.05383 -0.01231 0.20692 0.28614 -0.06237 100 2S -0.18776 -0.08720 -0.78308 -0.71046 0.06440 101 12 H 1S -0.05388 -0.00982 -0.20700 -0.28607 -0.06266 102 2S 0.18787 -0.09667 0.78182 0.71030 0.06526 103 13 O 1S 0.00503 -0.00062 0.00247 0.00057 0.00503 104 2S 0.05818 0.01857 -0.04999 0.06263 -0.02234 105 2PX 0.03309 0.00631 -0.02743 -0.02012 0.01074 106 2PY 0.01751 0.00495 -0.04696 0.00289 -0.08217 107 2PZ -0.09828 -0.01275 0.07312 0.05299 0.06958 108 3S -0.42331 -0.02096 0.01241 -0.18702 -0.07644 109 3PX 0.13428 -0.04520 0.09932 0.02533 -0.04408 110 3PY 0.09477 0.01595 0.02650 0.07337 0.23105 111 3PZ 0.01873 0.00918 -0.02477 -0.06591 -0.09514 112 4XX 0.00833 0.01988 -0.03677 0.01612 0.00352 113 4YY 0.01146 -0.00467 -0.01461 -0.00163 -0.01633 114 4ZZ 0.02843 0.00189 0.00538 0.03174 -0.00900 115 4XY -0.01909 -0.00474 -0.00268 -0.01807 0.00027 116 4XZ -0.00315 -0.00615 0.00963 0.01717 -0.00677 117 4YZ -0.00392 -0.00489 -0.00916 -0.00917 0.01098 118 14 C 1S 0.00000 0.00077 0.00000 -0.00001 0.01799 119 2S 0.00007 0.00927 0.00001 0.00010 -0.36044 120 2PX -0.00013 -0.02505 -0.00011 0.00007 -0.21026 121 2PY 0.03565 0.00000 -0.00053 0.00986 0.00000 122 2PZ 0.00016 0.05708 0.00029 0.00001 -0.02404 123 3S -0.00012 -0.00674 0.00005 -0.00028 0.92974 124 3PX 0.00028 0.15071 0.00079 -0.00018 0.52679 125 3PY -0.07793 0.00053 -0.08872 0.01768 0.00001 126 3PZ -0.00043 -0.12888 -0.00063 0.00009 -0.19083 127 4XX 0.00001 -0.00341 -0.00001 0.00001 -0.01117 128 4YY 0.00002 0.00183 0.00000 0.00000 -0.02428 129 4ZZ -0.00002 0.00562 0.00003 -0.00002 0.03768 130 4XY -0.00514 0.00012 -0.02085 -0.01018 0.00000 131 4XZ -0.00001 -0.00044 0.00000 0.00000 -0.01090 132 4YZ 0.00281 -0.00002 0.00265 -0.00425 0.00000 133 15 H 1S 0.00004 -0.03269 -0.00018 -0.00001 0.09008 134 2S -0.00026 -0.08850 -0.00048 0.00019 -0.63607 135 16 H 1S -0.00008 -0.00767 -0.00005 -0.00012 0.29722 136 2S 0.00040 0.08059 0.00037 0.00010 -0.31498 137 17 O 1S -0.00503 -0.00059 -0.00248 -0.00057 0.00503 138 2S -0.05819 0.01799 0.05019 -0.06262 -0.02238 139 2PX -0.03305 0.00599 0.02749 0.02012 0.01076 140 2PY 0.01755 -0.00440 -0.04701 0.00283 0.08217 141 2PZ 0.09825 -0.01190 -0.07328 -0.05305 0.06952 142 3S 0.42344 -0.02088 -0.01270 0.18707 -0.07638 143 3PX -0.13443 -0.04400 -0.09980 -0.02530 -0.04407 144 3PY 0.09473 -0.01627 0.02630 0.07355 -0.23101 145 3PZ -0.01865 0.00888 0.02488 0.06599 -0.09509 146 4XX -0.00832 0.01945 0.03699 -0.01613 0.00351 147 4YY -0.01148 -0.00483 0.01456 0.00164 -0.01633 148 4ZZ -0.02843 0.00196 -0.00536 -0.03174 -0.00903 149 4XY -0.01908 0.00477 -0.00263 -0.01808 -0.00028 150 4XZ 0.00317 -0.00603 -0.00972 -0.01717 -0.00679 151 4YZ -0.00390 0.00500 -0.00911 -0.00916 -0.01099 152 18 C 1S -0.00845 -0.00487 -0.00716 0.00114 -0.01043 153 2S 0.17281 0.13164 0.04140 0.06288 0.47080 154 2PX 0.36203 0.31898 -0.07213 -0.19086 -0.20236 155 2PY 0.23867 0.05376 0.11911 0.11962 0.16008 156 2PZ -0.30807 -0.50344 0.22792 0.20188 -0.01157 157 3S -0.38044 -0.34058 -0.71556 -0.00970 -0.80330 158 3PX -1.36918 -0.43911 -0.01839 0.48178 0.43624 159 3PY -1.23298 -0.14959 -0.63596 -0.37767 -0.24213 160 3PZ 0.50126 0.74694 -1.20470 -0.81943 0.09888 161 4XX -0.00026 0.05938 0.02124 -0.00362 -0.02240 162 4YY 0.03043 0.01375 0.01486 0.01384 0.07231 163 4ZZ -0.01535 -0.05960 -0.05635 0.00303 0.02024 164 4XY -0.00365 -0.05342 0.00184 0.01964 0.07853 165 4XZ -0.01031 -0.02794 -0.06025 0.00550 0.00499 166 4YZ 0.01217 0.10451 0.00578 0.00684 0.02520 167 19 H 1S 0.02116 0.36590 0.13920 -0.08459 -0.33094 168 2S -0.52058 -0.76878 0.22788 0.62062 0.73851 169 20 H 1S -0.14574 -0.44575 -0.10828 -0.00071 -0.04806 170 2S 0.74989 1.04260 -0.23082 -0.42382 0.26479 171 21 C 1S 0.00844 -0.00495 0.00711 -0.00113 -0.01043 172 2S -0.17287 0.13216 -0.03985 -0.06324 0.47076 173 2PX -0.36190 0.31811 0.07590 0.19101 -0.20218 174 2PY 0.23869 -0.05521 0.11846 0.11972 -0.16001 175 2PZ 0.30798 -0.50072 -0.23386 -0.20188 -0.01171 176 3S 0.38080 -0.34917 0.71137 0.01034 -0.80317 177 3PX 1.36890 -0.43939 0.01320 -0.48207 0.43576 178 3PY -1.23325 0.15722 -0.63404 -0.37779 0.24201 179 3PZ -0.50118 0.73257 1.21348 0.81940 0.09947 180 4XX 0.00025 0.05963 -0.02053 0.00364 -0.02240 181 4YY -0.03042 0.01392 -0.01470 -0.01390 0.07231 182 4ZZ 0.01533 -0.06026 0.05564 -0.00304 0.02024 183 4XY -0.00364 0.05339 0.00247 0.01970 -0.07851 184 4XZ 0.01032 -0.02866 0.05992 -0.00550 0.00500 185 4YZ 0.01216 -0.10458 0.00454 0.00685 -0.02519 186 22 H 1S 0.14561 -0.44701 0.10299 0.00072 -0.04806 187 2S -0.74985 1.03982 0.24321 0.42367 0.26511 188 23 H 1S -0.02122 0.36751 -0.13479 0.08486 -0.33089 189 2S 0.52036 -0.76605 -0.23701 -0.62119 0.73801 96 97 98 99 100 V V V V V Eigenvalues -- 0.88050 0.88423 0.89238 0.89326 0.90781 1 1 C 1S -0.01188 -0.00904 0.01013 0.00227 -0.00894 2 2S 0.06868 0.09199 -0.15295 -0.13884 0.26712 3 2PX -0.02406 0.15493 -0.00556 0.03824 0.23962 4 2PY 0.29234 -0.23978 -0.12696 0.02462 0.15013 5 2PZ 0.24865 0.44756 0.09787 -0.11086 0.29281 6 3S -0.97071 0.39978 0.89286 -0.20938 -0.55740 7 3PX -0.15943 -0.59880 -0.24919 -0.05491 -0.55217 8 3PY -1.00693 1.34460 0.63148 -0.40306 -0.49947 9 3PZ -0.60336 -2.31592 -0.75848 0.11959 -0.84983 10 4XX 0.04159 0.02101 -0.01374 -0.01216 0.00663 11 4YY -0.03322 -0.02562 -0.02231 -0.04396 0.00232 12 4ZZ 0.00889 0.04137 0.04425 0.02152 0.03243 13 4XY 0.02358 -0.01275 -0.00180 0.06374 -0.03014 14 4XZ -0.01720 0.02640 0.01448 0.03946 -0.02849 15 4YZ -0.00868 -0.02428 0.00555 0.04007 -0.04546 16 2 C 1S 0.01701 -0.00920 0.01988 0.00760 0.01145 17 2S -0.37047 -0.11266 -0.26672 -0.06280 -0.03706 18 2PX -0.08652 0.21907 -0.02611 -0.01466 0.06085 19 2PY -0.11610 -0.19632 -0.47692 -0.09012 -0.37131 20 2PZ -0.00408 0.24489 0.23666 -0.00408 -0.01024 21 3S 0.53426 -0.76037 0.32961 0.06235 -0.00393 22 3PX 0.33194 -1.05429 -0.52143 0.39497 0.02035 23 3PY 0.87769 0.81654 1.43263 0.30483 0.99139 24 3PZ 0.52322 -1.75135 -0.99807 0.50902 -0.00378 25 4XX 0.03020 -0.02013 -0.01004 0.01656 -0.01614 26 4YY -0.02660 -0.00085 0.06467 0.01076 0.04390 27 4ZZ -0.04039 -0.02198 -0.07754 -0.03971 -0.04949 28 4XY -0.00551 0.01366 0.03455 0.01629 0.01387 29 4XZ -0.00369 -0.03090 -0.00346 0.01032 0.01668 30 4YZ -0.01140 0.07115 0.01900 -0.03832 0.00912 31 3 C 1S 0.01701 0.00920 -0.01987 0.00763 0.01146 32 2S -0.37043 0.11271 0.26668 -0.06326 -0.03709 33 2PX -0.08654 -0.21907 0.02611 -0.01465 0.06085 34 2PY 0.11601 -0.19634 -0.47672 0.09094 0.37134 35 2PZ -0.00416 -0.24488 -0.23669 -0.00359 -0.01020 36 3S 0.53433 0.76032 -0.32954 0.06272 -0.00381 37 3PX 0.33212 1.05433 0.52210 0.39369 0.02024 38 3PY -0.87745 0.81664 1.43203 -0.30736 -0.99147 39 3PZ 0.52356 1.75134 0.99895 0.50677 -0.00392 40 4XX 0.03020 0.02014 0.01007 0.01655 -0.01615 41 4YY -0.02661 0.00085 -0.06464 0.01087 0.04390 42 4ZZ -0.04038 0.02198 0.07747 -0.03985 -0.04950 43 4XY 0.00551 0.01366 0.03452 -0.01636 -0.01388 44 4XZ -0.00368 0.03091 0.00349 0.01030 0.01668 45 4YZ 0.01141 0.07116 0.01907 0.03828 -0.00913 46 4 C 1S -0.01188 0.00904 -0.01012 0.00228 -0.00894 47 2S 0.06868 -0.09199 0.15273 -0.13907 0.26712 48 2PX -0.02408 -0.15492 0.00563 0.03824 0.23962 49 2PY -0.29245 -0.23976 -0.12698 -0.02430 -0.15010 50 2PZ 0.24859 -0.44761 -0.09811 -0.11059 0.29282 51 3S -0.97076 -0.39977 -0.89319 -0.20788 -0.55737 52 3PX -0.15937 0.59881 0.24910 -0.05542 -0.55216 53 3PY 1.00738 1.34453 0.63214 0.40141 0.49937 54 3PZ -0.60308 2.31603 0.75874 0.11773 -0.84988 55 4XX 0.04159 -0.02102 0.01371 -0.01218 0.00663 56 4YY -0.03321 0.02562 0.02224 -0.04401 0.00232 57 4ZZ 0.00888 -0.04137 -0.04421 0.02161 0.03243 58 4XY -0.02358 -0.01276 -0.00191 -0.06373 0.03014 59 4XZ -0.01721 -0.02640 -0.01441 0.03949 -0.02849 60 4YZ 0.00867 -0.02428 0.00548 -0.04007 0.04546 61 5 H 1S -0.02537 -0.11068 0.01845 0.31601 -0.16523 62 2S 0.81942 0.78138 -0.01998 -0.24733 1.04586 63 6 H 1S -0.02537 0.11073 -0.01787 0.31604 -0.16522 64 2S 0.81945 -0.78148 0.01949 -0.24725 1.04584 65 7 C 1S -0.00485 -0.00382 -0.00763 0.01185 -0.00972 66 2S -0.35365 -0.19113 0.11585 -0.32916 0.26506 67 2PX 0.00358 -0.02928 -0.02094 0.15019 -0.04534 68 2PY -0.13749 -0.09154 0.13602 -0.22272 0.13393 69 2PZ -0.08738 0.18228 -0.31401 0.27198 -0.09069 70 3S 0.55560 0.42210 0.21946 0.89342 -0.46102 71 3PX -0.08342 -0.03850 0.46547 -0.37048 0.13836 72 3PY 0.28642 0.41942 -0.87598 0.52345 -0.34233 73 3PZ -0.01764 -0.56135 1.16075 -0.57522 0.33011 74 4XX -0.06700 -0.00539 0.02784 -0.02977 0.01120 75 4YY -0.00584 -0.01547 0.02786 -0.00870 0.00550 76 4ZZ -0.00095 -0.01067 -0.01170 0.00485 0.02352 77 4XY -0.04328 -0.00074 0.00488 -0.04326 0.06229 78 4XZ -0.05022 -0.01089 -0.00644 0.07122 0.01960 79 4YZ 0.00576 -0.00290 0.01674 -0.04025 0.04009 80 8 H 1S 0.01398 0.01578 -0.17416 0.24467 -0.18208 81 2S -0.30016 -0.61958 1.05048 -1.01999 0.62118 82 9 C 1S -0.00485 0.00382 0.00765 0.01183 -0.00972 83 2S -0.35362 0.19112 -0.11635 -0.32896 0.26506 84 2PX 0.00358 0.02931 0.02121 0.15015 -0.04535 85 2PY 0.13750 -0.09151 0.13634 0.22245 -0.13394 86 2PZ -0.08740 -0.18224 0.31449 0.27143 -0.09072 87 3S 0.55545 -0.42202 -0.21809 0.89380 -0.46101 88 3PX -0.08350 0.03846 -0.46612 -0.36966 0.13839 89 3PY -0.28649 0.41934 -0.87670 -0.52191 0.34233 90 3PZ -0.01764 0.56129 -1.16171 -0.57318 0.33018 91 4XX -0.06700 0.00540 -0.02787 -0.02972 0.01120 92 4YY -0.00584 0.01547 -0.02788 -0.00866 0.00550 93 4ZZ -0.00094 0.01067 0.01171 0.00482 0.02351 94 4XY 0.04329 -0.00074 0.00495 0.04325 -0.06229 95 4XZ -0.05022 0.01091 0.00658 0.07121 0.01959 96 4YZ -0.00576 -0.00290 0.01681 0.04022 -0.04010 97 10 H 1S 0.01398 -0.01575 0.17457 0.24433 -0.18211 98 2S -0.30015 0.61946 -1.05208 -1.01814 0.62125 99 11 H 1S -0.00112 -0.03600 -0.28830 0.05522 0.35196 100 2S -0.64962 0.44558 1.29454 -0.27322 -0.92721 101 12 H 1S -0.00110 0.03601 0.28843 0.05472 0.35195 102 2S -0.64982 -0.44550 -1.29505 -0.27097 -0.92712 103 13 O 1S -0.01299 -0.00102 0.00463 -0.00365 0.01198 104 2S 0.12917 -0.00310 -0.00882 -0.21765 -0.06972 105 2PX 0.16590 -0.07133 0.02329 0.02458 -0.07963 106 2PY 0.13229 0.01934 -0.00047 -0.16161 -0.24082 107 2PZ 0.15167 0.08659 -0.03948 -0.16657 -0.01342 108 3S 0.05204 0.02062 -0.24954 0.26757 -0.17479 109 3PX -0.22831 0.06275 0.10467 -0.11085 0.17271 110 3PY -0.36137 -0.05481 0.08083 0.15781 0.46435 111 3PZ -0.12351 -0.02335 0.02587 0.15022 -0.04799 112 4XX 0.04317 -0.01018 -0.00741 -0.07736 -0.01057 113 4YY 0.07701 -0.00068 -0.01405 -0.05486 -0.04992 114 4ZZ -0.00416 0.00584 0.01606 -0.08996 -0.01250 115 4XY -0.04489 0.00834 -0.02204 0.03847 0.01335 116 4XZ -0.02636 -0.00614 -0.00562 -0.02362 0.00818 117 4YZ 0.01067 -0.00980 -0.00209 0.02181 -0.01617 118 14 C 1S 0.02894 0.00000 -0.00001 -0.01617 0.01093 119 2S 0.27543 -0.00008 -0.00069 -0.69090 -0.30457 120 2PX -0.00540 -0.00002 -0.00021 -0.22648 -0.02850 121 2PY 0.00000 0.00330 0.02111 -0.00001 0.00000 122 2PZ -0.03922 -0.00001 -0.00010 -0.08488 -0.20098 123 3S -0.70163 0.00021 0.00168 1.68047 0.88239 124 3PX 0.45272 -0.00001 0.00015 0.20448 -0.33170 125 3PY -0.00002 -0.03771 -0.08785 0.00008 0.00000 126 3PZ 0.18265 -0.00001 -0.00001 -0.04545 0.20798 127 4XX -0.04006 0.00000 0.00001 0.00694 0.01207 128 4YY -0.02069 0.00000 -0.00005 -0.04847 0.01974 129 4ZZ 0.12045 -0.00001 -0.00005 -0.04686 -0.01470 130 4XY 0.00000 -0.00146 -0.00507 0.00000 0.00000 131 4XZ 0.05854 0.00000 -0.00001 -0.01009 -0.04253 132 4YZ 0.00000 0.00581 0.00142 0.00000 0.00000 133 15 H 1S -0.16576 0.00004 0.00024 0.24084 0.18261 134 2S 0.20912 -0.00009 -0.00074 -0.76740 -0.15176 135 16 H 1S 0.38627 -0.00002 0.00000 -0.01272 0.15917 136 2S -0.30903 -0.00002 -0.00035 -0.30837 -0.45518 137 17 O 1S -0.01299 0.00102 -0.00464 -0.00365 0.01198 138 2S 0.12917 0.00304 0.00840 -0.21766 -0.06972 139 2PX 0.16591 0.07131 -0.02327 0.02461 -0.07963 140 2PY -0.13229 0.01940 -0.00014 0.16161 0.24082 141 2PZ 0.15166 -0.08663 0.03917 -0.16660 -0.01340 142 3S 0.05207 -0.02059 0.25000 0.26711 -0.17481 143 3PX -0.22833 -0.06274 -0.10482 -0.11064 0.17271 144 3PY 0.36138 -0.05489 0.08043 -0.15795 -0.46435 145 3PZ -0.12350 0.02338 -0.02560 0.15024 -0.04802 146 4XX 0.04317 0.01016 0.00726 -0.07737 -0.01057 147 4YY 0.07701 0.00066 0.01394 -0.05488 -0.04992 148 4ZZ -0.00417 -0.00586 -0.01623 -0.08993 -0.01249 149 4XY 0.04489 0.00833 -0.02211 -0.03843 -0.01335 150 4XZ -0.02636 0.00614 0.00558 -0.02363 0.00818 151 4YZ -0.01066 -0.00981 -0.00213 -0.02181 0.01617 152 18 C 1S -0.01786 0.00442 -0.00517 -0.02057 0.00056 153 2S -0.07228 -0.19810 0.07336 -0.12551 0.04549 154 2PX -0.01484 0.36623 -0.10831 0.03452 0.04985 155 2PY 0.07380 0.13681 0.07658 -0.01906 -0.06121 156 2PZ 0.04647 -0.13382 0.37825 0.01939 0.12159 157 3S 0.52724 0.35585 0.07725 0.78692 0.23815 158 3PX 0.22214 -1.35688 0.05888 0.06631 0.11451 159 3PY 0.04023 -1.12363 -0.73879 0.31214 0.06281 160 3PZ -0.06170 0.10097 -1.19433 0.05947 -0.23233 161 4XX -0.02364 0.02713 -0.02245 -0.02731 0.00029 162 4YY 0.01306 0.00000 0.00741 0.01670 0.00501 163 4ZZ -0.00645 -0.05031 0.02674 -0.02058 0.00722 164 4XY -0.01751 -0.03299 -0.01656 -0.00618 -0.03102 165 4XZ 0.01523 -0.03452 0.03792 0.02840 0.03273 166 4YZ 0.05424 -0.00744 -0.03123 0.03605 0.01480 167 19 H 1S -0.12426 0.26383 -0.19930 -0.17397 0.06424 168 2S 0.08383 -0.89442 0.63890 -0.05375 0.02816 169 20 H 1S -0.25427 -0.14904 0.06373 -0.22375 -0.04648 170 2S 0.05726 0.40342 -0.73682 0.05767 -0.18518 171 21 C 1S -0.01786 -0.00442 0.00513 -0.02058 0.00056 172 2S -0.07226 0.19811 -0.07348 -0.12542 0.04550 173 2PX -0.01484 -0.36625 0.10830 0.03437 0.04984 174 2PY -0.07379 0.13684 0.07659 0.01888 0.06118 175 2PZ 0.04641 0.13388 -0.37820 0.02009 0.12164 176 3S 0.52723 -0.35584 -0.07608 0.78706 0.23815 177 3PX 0.22217 1.35687 -0.05865 0.06615 0.11444 178 3PY -0.04038 -1.12372 -0.73926 -0.31048 -0.06266 179 3PZ -0.06152 -0.10105 1.19443 0.05720 -0.23255 180 4XX -0.02364 -0.02714 0.02239 -0.02735 0.00030 181 4YY 0.01306 0.00001 -0.00737 0.01672 0.00501 182 4ZZ -0.00645 0.05031 -0.02676 -0.02054 0.00721 183 4XY 0.01750 -0.03299 -0.01656 0.00622 0.03103 184 4XZ 0.01523 0.03453 -0.03787 0.02845 0.03273 185 4YZ -0.05425 -0.00744 -0.03129 -0.03599 -0.01480 186 22 H 1S -0.25427 0.14906 -0.06409 -0.22363 -0.04649 187 2S 0.05735 -0.40350 0.73692 0.05634 -0.18528 188 23 H 1S -0.12428 -0.26389 0.19892 -0.17430 0.06422 189 2S 0.08380 0.89450 -0.63881 -0.05268 0.02823 101 102 103 104 105 V V V V V Eigenvalues -- 0.93823 0.94483 0.95440 0.96256 0.98252 1 1 C 1S -0.00510 -0.00184 0.00273 0.00027 -0.01523 2 2S 0.35239 -0.19269 0.03506 -0.37544 -0.54252 3 2PX -0.05237 -0.20312 -0.00914 0.06587 0.04421 4 2PY 0.19734 -0.05482 0.16675 -0.22035 0.20643 5 2PZ 0.09657 -0.18648 -0.06952 0.06715 -0.15897 6 3S -0.81843 0.32651 -0.09037 0.90656 2.26082 7 3PX 0.09572 0.30974 0.16512 -0.52366 0.37657 8 3PY -0.33933 -0.01142 -0.93506 2.06025 -1.79843 9 3PZ -0.15762 0.28565 0.55517 -1.06926 1.17861 10 4XX 0.02570 -0.00429 0.00209 -0.01420 -0.02766 11 4YY 0.03802 -0.02846 0.02281 -0.03727 0.01571 12 4ZZ -0.02063 0.00895 -0.00562 0.00426 -0.06549 13 4XY -0.01794 0.00167 -0.00535 0.00278 -0.02681 14 4XZ -0.01522 0.00294 -0.01980 0.01737 -0.03916 15 4YZ -0.05525 0.03649 0.00752 -0.01175 -0.02541 16 2 C 1S 0.00171 -0.00522 0.00407 -0.01510 -0.01753 17 2S 0.27577 -0.40026 0.00920 0.23365 -0.36182 18 2PX 0.03293 0.01997 -0.01740 0.04262 0.01382 19 2PY 0.31219 -0.23985 -0.02064 0.23440 -0.10553 20 2PZ -0.10909 -0.03266 -0.13757 0.24514 0.09272 21 3S -0.60469 1.12881 0.35200 -1.77610 1.88592 22 3PX -0.07724 -0.17419 0.08426 -0.39341 -0.08133 23 3PY -0.35823 0.50749 0.02350 -0.59425 0.25731 24 3PZ 0.19168 -0.00443 0.90592 -1.91964 0.21760 25 4XX 0.01050 -0.01835 -0.02618 0.06115 -0.00316 26 4YY -0.04853 -0.01222 0.01846 -0.01132 -0.08253 27 4ZZ 0.08520 -0.02128 0.01820 -0.06068 0.04206 28 4XY -0.02744 -0.00854 -0.03521 0.03287 -0.03328 29 4XZ 0.00721 -0.03067 -0.01335 -0.04196 -0.00790 30 4YZ 0.00587 -0.01041 0.00734 -0.02363 0.03151 31 3 C 1S 0.00171 -0.00522 -0.00407 0.01510 0.01754 32 2S 0.27579 -0.40023 -0.00921 -0.23366 0.36186 33 2PX 0.03293 0.01996 0.01741 -0.04264 -0.01381 34 2PY -0.31218 0.23982 -0.02065 0.23440 -0.10553 35 2PZ -0.10908 -0.03266 0.13755 -0.24514 -0.09271 36 3S -0.60482 1.12865 -0.35194 1.77613 -1.88602 37 3PX -0.07725 -0.17413 -0.08431 0.39355 0.08123 38 3PY 0.35814 -0.50745 0.02352 -0.59427 0.25729 39 3PZ 0.19157 -0.00445 -0.90588 1.91969 -0.21770 40 4XX 0.01050 -0.01835 0.02618 -0.06115 0.00316 41 4YY -0.04853 -0.01222 -0.01847 0.01132 0.08252 42 4ZZ 0.08520 -0.02128 -0.01820 0.06068 -0.04206 43 4XY 0.02744 0.00854 -0.03521 0.03288 -0.03328 44 4XZ 0.00721 -0.03067 0.01335 0.04196 0.00790 45 4YZ -0.00588 0.01042 0.00734 -0.02363 0.03151 46 4 C 1S -0.00510 -0.00184 -0.00273 -0.00027 0.01523 47 2S 0.35236 -0.19271 -0.03505 0.37543 0.54253 48 2PX -0.05235 -0.20312 0.00911 -0.06589 -0.04421 49 2PY -0.19735 0.05482 0.16675 -0.22036 0.20644 50 2PZ 0.09657 -0.18648 0.06952 -0.06716 0.15898 51 3S -0.81825 0.32656 0.09034 -0.90664 -2.26072 52 3PX 0.09565 0.30971 -0.16506 0.52370 -0.37660 53 3PY 0.33931 0.01141 -0.93505 2.06029 -1.79846 54 3PZ -0.15770 0.28565 -0.55516 1.06935 -1.17871 55 4XX 0.02570 -0.00429 -0.00208 0.01420 0.02766 56 4YY 0.03802 -0.02846 -0.02281 0.03727 -0.01571 57 4ZZ -0.02063 0.00895 0.00561 -0.00426 0.06549 58 4XY 0.01794 -0.00167 -0.00535 0.00277 -0.02680 59 4XZ -0.01522 0.00294 0.01980 -0.01737 0.03915 60 4YZ 0.05525 -0.03649 0.00753 -0.01175 -0.02540 61 5 H 1S -0.25397 0.12748 -0.05892 0.11422 -0.20477 62 2S 0.63400 -0.43003 0.08127 -0.34724 -0.27956 63 6 H 1S -0.25398 0.12748 0.05891 -0.11421 0.20475 64 2S 0.63403 -0.43004 -0.08128 0.34722 0.27959 65 7 C 1S -0.00238 -0.00692 -0.01187 0.01348 -0.00830 66 2S -0.13415 0.00161 0.02179 0.03041 -0.53144 67 2PX 0.06509 0.06587 0.02313 -0.08654 -0.00611 68 2PY 0.01944 0.05580 0.08713 0.03886 0.02256 69 2PZ 0.03526 -0.11095 -0.19340 0.02889 0.16413 70 3S 0.26248 -0.31859 0.36676 -0.16494 1.24280 71 3PX -0.14451 -0.19611 -0.05433 0.67233 -0.06402 72 3PY -0.01723 -0.25691 -0.61148 -0.16664 -0.03387 73 3PZ -0.04348 0.17443 0.82521 -0.02508 -1.04099 74 4XX 0.00516 -0.02069 0.00684 -0.00867 -0.02472 75 4YY -0.02325 -0.00892 0.01150 0.00753 -0.01053 76 4ZZ 0.01498 0.01092 -0.00625 0.01787 -0.04728 77 4XY -0.00485 -0.03828 0.01031 -0.00346 0.00211 78 4XZ 0.02065 -0.00430 -0.00190 -0.01723 -0.06632 79 4YZ -0.03637 0.07700 0.00967 -0.01484 0.00913 80 8 H 1S 0.07752 -0.15195 -0.13118 0.16650 -0.12160 81 2S -0.19953 0.47878 0.80005 0.04005 -0.68408 82 9 C 1S -0.00238 -0.00692 0.01186 -0.01348 0.00830 83 2S -0.13415 0.00163 -0.02181 -0.03040 0.53144 84 2PX 0.06508 0.06586 -0.02312 0.08656 0.00611 85 2PY -0.01946 -0.05580 0.08711 0.03887 0.02256 86 2PZ 0.03526 -0.11096 0.19340 -0.02886 -0.16415 87 3S 0.26255 -0.31862 -0.36676 0.16494 -1.24278 88 3PX -0.14442 -0.19604 0.05428 -0.67238 0.06403 89 3PY 0.01735 0.25691 -0.61143 -0.16663 -0.03391 90 3PZ -0.04340 0.17448 -0.82523 0.02501 1.04105 91 4XX 0.00516 -0.02069 -0.00684 0.00867 0.02472 92 4YY -0.02325 -0.00892 -0.01150 -0.00753 0.01053 93 4ZZ 0.01498 0.01092 0.00625 -0.01787 0.04728 94 4XY 0.00485 0.03828 0.01032 -0.00347 0.00211 95 4XZ 0.02066 -0.00430 0.00190 0.01723 0.06632 96 4YZ 0.03637 -0.07700 0.00967 -0.01484 0.00913 97 10 H 1S 0.07755 -0.15193 0.13117 -0.16649 0.12158 98 2S -0.19947 0.47880 -0.80003 -0.04009 0.68412 99 11 H 1S -0.34782 0.03897 0.00367 0.05276 0.13380 100 2S 0.73937 -0.59444 0.02316 -0.62168 0.15338 101 12 H 1S -0.34783 0.03899 -0.00368 -0.05278 -0.13381 102 2S 0.73940 -0.59451 -0.02316 0.62169 -0.15336 103 13 O 1S -0.00183 -0.00268 0.00301 0.00043 -0.00814 104 2S -0.06452 -0.01896 -0.04514 0.22336 -0.00326 105 2PX -0.06769 0.05502 -0.00932 0.09065 0.26158 106 2PY -0.08944 0.03322 -0.07325 0.22661 0.07378 107 2PZ 0.06422 -0.00856 0.00363 -0.15986 -0.19087 108 3S 0.03669 0.11120 -0.03173 -0.54390 0.08903 109 3PX 0.03549 -0.19381 0.10246 -0.11652 -0.46012 110 3PY 0.15852 -0.02864 0.15130 -0.28471 -0.14668 111 3PZ -0.11705 -0.00139 -0.05834 0.24519 0.29053 112 4XX -0.03439 0.02922 -0.01273 0.06208 -0.04514 113 4YY 0.00281 -0.00890 -0.00875 0.03618 -0.03132 114 4ZZ -0.04955 -0.03120 -0.01899 0.10224 0.06401 115 4XY 0.02909 -0.00585 -0.01340 0.00920 -0.01636 116 4XZ -0.01332 -0.01549 0.00036 -0.00328 -0.00606 117 4YZ 0.03060 0.02542 -0.00356 -0.00054 -0.01324 118 14 C 1S 0.00437 -0.00424 0.00000 0.00000 0.00000 119 2S -0.69603 -0.34002 -0.00004 -0.00004 0.00001 120 2PX -0.22399 -0.22093 -0.00001 -0.00002 0.00000 121 2PY 0.00000 0.00000 0.03647 -0.08637 -0.05070 122 2PZ -0.26278 0.05953 -0.00001 -0.00001 0.00000 123 3S 1.84177 0.89595 0.00009 0.00011 -0.00002 124 3PX 0.32200 0.70002 0.00004 0.00003 0.00000 125 3PY 0.00000 0.00000 -0.07582 0.14585 0.13060 126 3PZ 0.46491 -0.30077 0.00001 0.00000 0.00002 127 4XX -0.02783 -0.05091 0.00000 0.00000 0.00000 128 4YY -0.07924 -0.04024 0.00000 0.00000 0.00000 129 4ZZ 0.05407 0.04801 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 -0.01011 0.01944 -0.06350 131 4XZ 0.00327 0.00587 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.02230 0.07132 0.07643 133 15 H 1S 0.14862 -0.05359 0.00000 0.00001 0.00000 134 2S -0.63701 -0.61378 -0.00004 -0.00005 0.00001 135 16 H 1S 0.44501 0.20025 0.00002 0.00002 0.00000 136 2S -1.19527 -0.22650 -0.00006 -0.00004 -0.00001 137 17 O 1S -0.00183 -0.00268 -0.00301 -0.00043 0.00814 138 2S -0.06451 -0.01894 0.04513 -0.22338 0.00326 139 2PX -0.06767 0.05502 0.00932 -0.09065 -0.26158 140 2PY 0.08943 -0.03324 -0.07325 0.22662 0.07377 141 2PZ 0.06419 -0.00858 -0.00363 0.15984 0.19088 142 3S 0.03665 0.11115 0.03174 0.54393 -0.08905 143 3PX 0.03548 -0.19380 -0.10247 0.11650 0.46014 144 3PY -0.15852 0.02866 0.15130 -0.28472 -0.14667 145 3PZ -0.11702 -0.00136 0.05833 -0.24517 -0.29056 146 4XX -0.03439 0.02923 0.01273 -0.06208 0.04514 147 4YY 0.00281 -0.00889 0.00876 -0.03619 0.03132 148 4ZZ -0.04955 -0.03119 0.01899 -0.10224 -0.06400 149 4XY -0.02908 0.00585 -0.01340 0.00920 -0.01636 150 4XZ -0.01332 -0.01550 -0.00036 0.00328 0.00605 151 4YZ -0.03060 -0.02542 -0.00357 -0.00054 -0.01323 152 18 C 1S 0.00603 0.00738 0.02600 0.01225 -0.00451 153 2S -0.24800 -0.46333 -0.70414 -0.20261 -0.08926 154 2PX 0.11750 0.32340 0.24327 0.03216 -0.00121 155 2PY 0.02311 -0.15262 -0.25725 -0.01411 0.08118 156 2PZ -0.16782 0.16568 0.23755 0.04031 0.08396 157 3S 0.38850 0.87817 1.80271 -0.12914 0.34269 158 3PX -0.21627 -0.55406 -0.12862 -0.54410 -0.15916 159 3PY -0.01290 0.06041 0.70944 -0.26885 -0.63081 160 3PZ 0.31426 -0.21928 -0.67364 0.29072 -0.56403 161 4XX 0.01665 -0.01517 0.00529 -0.10398 0.03499 162 4YY -0.04159 -0.08282 -0.04956 -0.01234 0.00338 163 4ZZ -0.00661 0.02568 -0.01924 0.09056 -0.04945 164 4XY 0.02252 -0.00631 -0.01981 0.00766 -0.00189 165 4XZ -0.03714 -0.04965 -0.05634 -0.01622 -0.02913 166 4YZ -0.00930 -0.04371 -0.00603 -0.02843 0.00926 167 19 H 1S 0.12217 0.23278 0.51754 -0.05344 0.06744 168 2S -0.40948 -0.67483 -0.93963 -0.05607 -0.05135 169 20 H 1S 0.07646 0.39818 0.37489 0.45728 -0.16609 170 2S 0.09279 -0.72261 -1.18161 -0.36045 -0.00283 171 21 C 1S 0.00603 0.00738 -0.02600 -0.01225 0.00451 172 2S -0.24804 -0.46337 0.70413 0.20250 0.08930 173 2PX 0.11752 0.32341 -0.24327 -0.03213 0.00121 174 2PY -0.02310 0.15263 -0.25724 -0.01409 0.08117 175 2PZ -0.16782 0.16568 -0.23755 -0.04033 -0.08395 176 3S 0.38858 0.87827 -1.80270 0.12942 -0.34282 177 3PX -0.21628 -0.55400 0.12863 0.54404 0.15915 178 3PY 0.01291 -0.06042 0.70945 -0.26892 -0.63076 179 3PZ 0.31432 -0.21921 0.67363 -0.29067 0.56400 180 4XX 0.01664 -0.01518 -0.00528 0.10398 -0.03499 181 4YY -0.04159 -0.08283 0.04956 0.01232 -0.00338 182 4ZZ -0.00660 0.02569 0.01923 -0.09056 0.04945 183 4XY -0.02252 0.00631 -0.01981 0.00765 -0.00189 184 4XZ -0.03714 -0.04965 0.05634 0.01621 0.02914 185 4YZ 0.00931 0.04371 -0.00603 -0.02843 0.00926 186 22 H 1S 0.07652 0.39823 -0.37488 -0.45725 0.16611 187 2S 0.09275 -0.72265 1.18160 0.36041 0.00282 188 23 H 1S 0.12220 0.23281 -0.51754 0.05346 -0.06743 189 2S -0.40953 -0.67483 0.93960 0.05595 0.05138 106 107 108 109 110 V V V V V Eigenvalues -- 1.02985 1.06449 1.08625 1.12204 1.14494 1 1 C 1S 0.00102 -0.01521 -0.00758 0.01064 0.00865 2 2S 0.34310 -0.29245 -0.38378 0.16122 0.09499 3 2PX -0.06523 -0.22473 -0.12567 -0.06803 -0.01384 4 2PY -0.01507 -0.15187 0.05975 -0.09248 -0.01957 5 2PZ -0.03346 -0.01538 -0.06972 -0.10480 0.00504 6 3S -1.68151 0.87182 1.76071 -0.22254 -0.52235 7 3PX 0.32698 0.58359 0.17844 0.08619 0.58600 8 3PY -0.30224 0.83871 -0.93865 0.14074 0.41052 9 3PZ 0.46281 0.46406 0.27975 0.32188 0.96515 10 4XX 0.03698 0.02393 -0.00640 -0.03451 -0.03763 11 4YY 0.00625 0.01315 0.00559 0.03825 -0.00063 12 4ZZ -0.01612 -0.07592 -0.02590 0.01256 0.04033 13 4XY 0.01620 -0.07659 -0.00649 -0.01022 -0.03105 14 4XZ 0.02509 0.00666 -0.03836 -0.00113 -0.04353 15 4YZ 0.02210 0.00248 -0.01319 0.00627 -0.03502 16 2 C 1S -0.00423 -0.01005 0.00832 0.01476 -0.00167 17 2S -0.26925 -0.51505 -0.10290 0.08431 0.44494 18 2PX -0.02047 -0.05201 -0.18049 -0.06081 0.10840 19 2PY -0.02646 -0.00236 -0.04228 -0.11678 -0.18257 20 2PZ -0.20254 0.07222 0.07824 -0.03529 0.01084 21 3S 1.12942 1.06543 0.11123 -0.28395 0.01512 22 3PX 0.43663 -0.27796 0.14854 0.36178 -0.51986 23 3PY -0.24876 -0.75655 0.54958 0.07029 -0.06287 24 3PZ 1.05730 -0.51719 0.02229 0.31484 0.21231 25 4XX -0.02100 -0.12468 0.04505 -0.05035 -0.06758 26 4YY -0.00361 0.05951 -0.05658 0.02812 0.07887 27 4ZZ 0.01154 0.00328 0.00444 0.02961 0.03234 28 4XY 0.02423 0.03182 -0.01829 -0.01759 -0.05547 29 4XZ -0.02006 -0.03363 0.00111 0.02942 0.08753 30 4YZ -0.01698 0.03216 0.01530 0.01591 0.04233 31 3 C 1S 0.00423 -0.01004 -0.00832 0.01476 0.00172 32 2S 0.26924 -0.51506 0.10288 0.08427 -0.44328 33 2PX 0.02047 -0.05204 0.18050 -0.06082 -0.10828 34 2PY -0.02644 0.00236 -0.04228 0.11679 -0.18256 35 2PZ 0.20254 0.07224 -0.07824 -0.03528 -0.01091 36 3S -1.12941 1.06532 -0.11125 -0.28389 -0.02111 37 3PX -0.43663 -0.27795 -0.14859 0.36190 0.52017 38 3PY -0.24884 0.75641 0.54965 -0.07050 -0.06411 39 3PZ -1.05727 -0.51728 -0.02235 0.31478 -0.21233 40 4XX 0.02100 -0.12467 -0.04506 -0.05033 0.06772 41 4YY 0.00361 0.05949 0.05658 0.02810 -0.07881 42 4ZZ -0.01154 0.00328 -0.00444 0.02961 -0.03237 43 4XY 0.02424 -0.03182 -0.01830 0.01758 -0.05566 44 4XZ 0.02007 -0.03363 -0.00111 0.02941 -0.08749 45 4YZ -0.01698 -0.03216 0.01530 -0.01590 0.04237 46 4 C 1S -0.00102 -0.01522 0.00758 0.01064 -0.00870 47 2S -0.34308 -0.29248 0.38372 0.16124 -0.09636 48 2PX 0.06525 -0.22474 0.12566 -0.06804 0.01384 49 2PY -0.01508 0.15188 0.05977 0.09250 -0.01964 50 2PZ 0.03347 -0.01539 0.06972 -0.10482 -0.00480 51 3S 1.68143 0.87206 -1.76053 -0.22243 0.52569 52 3PX -0.32704 0.58357 -0.17840 0.08614 -0.58651 53 3PY -0.30217 -0.83868 -0.93874 -0.14065 0.41055 54 3PZ -0.46285 0.46398 -0.27977 0.32182 -0.96698 55 4XX -0.03699 0.02393 0.00641 -0.03450 0.03779 56 4YY -0.00625 0.01315 -0.00560 0.03825 0.00042 57 4ZZ 0.01613 -0.07591 0.02589 0.01257 -0.04046 58 4XY 0.01620 0.07659 -0.00648 0.01021 -0.03120 59 4XZ -0.02509 0.00666 0.03837 -0.00112 0.04357 60 4YZ 0.02209 -0.00248 -0.01319 -0.00627 -0.03486 61 5 H 1S 0.07737 -0.35777 -0.03888 0.02823 -0.35154 62 2S 0.03929 -0.48430 -0.15378 -0.23312 -0.29508 63 6 H 1S -0.07734 -0.35776 0.03885 0.02827 0.35168 64 2S -0.03926 -0.48430 0.15374 -0.23311 0.29534 65 7 C 1S 0.00068 0.02248 -0.00830 -0.01567 -0.00622 66 2S 0.32285 0.13253 -0.47998 -0.22802 0.43583 67 2PX -0.09680 0.08380 0.06487 0.09950 -0.22095 68 2PY -0.09494 -0.15243 -0.00851 0.04335 -0.22109 69 2PZ -0.04297 0.13511 -0.12257 -0.06138 -0.05923 70 3S -2.44031 -0.05410 1.65492 -0.16866 -1.37275 71 3PX -0.65924 0.01710 0.15801 -0.50698 0.95641 72 3PY 1.47491 0.29436 -0.71668 -0.33558 1.04506 73 3PZ -0.75293 -0.29326 0.81153 0.04808 1.00835 74 4XX -0.00404 0.04349 -0.07100 -0.02260 -0.01200 75 4YY -0.01667 0.03626 0.00018 -0.02629 0.00725 76 4ZZ -0.03135 -0.05176 0.03169 -0.02169 0.02372 77 4XY 0.01086 0.03888 -0.01557 -0.01110 0.01045 78 4XZ -0.08332 -0.03640 -0.00789 0.00527 0.02234 79 4YZ 0.04208 -0.01397 0.00008 -0.10959 -0.06575 80 8 H 1S -0.40473 0.09875 0.23388 0.03088 0.30245 81 2S -0.05337 -0.30817 0.05681 -0.00571 0.11416 82 9 C 1S -0.00068 0.02247 0.00830 -0.01567 0.00621 83 2S -0.32288 0.13244 0.48003 -0.22806 -0.43517 84 2PX 0.09680 0.08383 -0.06488 0.09953 0.22074 85 2PY -0.09494 0.15239 -0.00851 -0.04339 -0.22099 86 2PZ 0.04296 0.13511 0.12258 -0.06135 0.05938 87 3S 2.44037 -0.05362 -1.65499 -0.16842 1.37215 88 3PX 0.65929 0.01712 -0.15804 -0.50714 -0.95708 89 3PY 1.47488 -0.29404 -0.71667 0.33578 1.04441 90 3PZ 0.75297 -0.29319 -0.81157 0.04788 -1.00881 91 4XX 0.00404 0.04348 0.07101 -0.02260 0.01190 92 4YY 0.01667 0.03627 -0.00018 -0.02629 -0.00710 93 4ZZ 0.03136 -0.05175 -0.03170 -0.02170 -0.02382 94 4XY 0.01085 -0.03888 -0.01558 0.01110 0.01032 95 4XZ 0.08332 -0.03640 0.00789 0.00528 -0.02230 96 4YZ 0.04207 0.01397 0.00009 0.10958 -0.06575 97 10 H 1S 0.40473 0.09877 -0.23390 0.03082 -0.30288 98 2S 0.05335 -0.30812 -0.05679 -0.00574 -0.11419 99 11 H 1S -0.01528 0.31513 0.13580 0.17100 -0.07253 100 2S 0.16769 -0.17698 0.11838 -0.15817 0.03559 101 12 H 1S 0.01527 0.31517 -0.13576 0.17107 0.07247 102 2S -0.16773 -0.17696 -0.11839 -0.15810 -0.03517 103 13 O 1S -0.00021 0.00270 -0.00780 -0.01433 0.01537 104 2S 0.41912 0.11216 -0.05954 -0.29594 0.19442 105 2PX 0.16316 -0.12203 -0.26116 0.05355 0.08112 106 2PY 0.26620 0.00080 0.27680 -0.14964 0.14839 107 2PZ 0.21750 0.07335 0.29949 0.42950 -0.02354 108 3S -0.53307 -0.17393 -0.09836 0.85091 -0.93315 109 3PX -0.59060 0.06669 0.52103 -0.16851 0.08785 110 3PY -0.55049 -0.06723 -0.38507 0.21711 -0.22754 111 3PZ -0.48039 -0.06508 -0.37539 -0.82433 0.08617 112 4XX 0.15610 0.04694 0.06760 -0.16032 0.04109 113 4YY 0.08219 -0.01587 -0.08967 0.00282 0.06839 114 4ZZ 0.15188 0.06548 -0.04710 -0.10310 0.08348 115 4XY -0.02778 -0.02872 -0.02377 0.05211 0.01223 116 4XZ 0.04903 0.02542 -0.10536 -0.01884 -0.01206 117 4YZ 0.00031 0.01051 -0.00831 -0.05563 -0.03159 118 14 C 1S 0.00000 -0.01185 0.00000 0.01935 -0.00006 119 2S 0.00003 -0.32675 -0.00005 0.36368 -0.00107 120 2PX 0.00001 -0.31177 -0.00001 0.09804 -0.00011 121 2PY -0.22571 0.00000 -0.04177 -0.00001 -0.05801 122 2PZ 0.00000 -0.09615 -0.00001 0.02534 0.00003 123 3S -0.00009 1.10294 0.00013 -0.47524 0.00274 124 3PX -0.00001 0.41274 0.00000 -0.39825 0.00011 125 3PY 0.96708 0.00004 -0.18358 0.00000 0.11364 126 3PZ -0.00001 0.19969 0.00002 0.26269 0.00016 127 4XX 0.00000 -0.09003 0.00000 0.16402 -0.00007 128 4YY 0.00000 0.00849 0.00000 0.00534 -0.00001 129 4ZZ 0.00000 0.01746 0.00000 -0.04557 -0.00008 130 4XY 0.02863 0.00000 0.14350 0.00000 -0.01806 131 4XZ 0.00000 -0.06473 0.00000 0.15223 -0.00007 132 4YZ 0.01158 0.00001 -0.07348 0.00000 0.05205 133 15 H 1S 0.00000 0.13569 0.00001 0.03394 -0.00008 134 2S 0.00003 -0.54779 -0.00003 0.33235 -0.00071 135 16 H 1S -0.00001 0.20110 0.00000 -0.20666 -0.00018 136 2S 0.00005 -0.66451 -0.00006 0.26698 -0.00064 137 17 O 1S 0.00021 0.00270 0.00780 -0.01433 -0.01536 138 2S -0.41911 0.11212 0.05954 -0.29596 -0.19433 139 2PX -0.16316 -0.12207 0.26115 0.05354 -0.08114 140 2PY 0.26623 -0.00080 0.27678 0.14965 0.14793 141 2PZ -0.21750 0.07337 -0.29947 0.42951 0.02412 142 3S 0.53306 -0.17386 0.09833 0.85105 0.93268 143 3PX 0.59061 0.06678 -0.52104 -0.16854 -0.08825 144 3PY -0.55053 0.06721 -0.38505 -0.21714 -0.22689 145 3PZ 0.48037 -0.06509 0.37535 -0.82435 -0.08730 146 4XX -0.15610 0.04694 -0.06760 -0.16033 -0.04095 147 4YY -0.08219 -0.01588 0.08967 0.00281 -0.06857 148 4ZZ -0.15188 0.06546 0.04711 -0.10311 -0.08332 149 4XY -0.02778 0.02872 -0.02377 -0.05210 0.01222 150 4XZ -0.04903 0.02541 0.10536 -0.01883 0.01206 151 4YZ 0.00032 -0.01052 -0.00831 0.05563 -0.03152 152 18 C 1S -0.00385 -0.00175 -0.00085 -0.01471 0.03222 153 2S -0.04039 0.15368 -0.02938 -0.26198 0.41111 154 2PX 0.06138 -0.10801 0.00008 0.15172 -0.19245 155 2PY -0.06643 0.00472 0.01545 -0.06558 -0.02225 156 2PZ -0.06096 -0.18422 0.06383 -0.13097 0.02702 157 3S 0.17291 -0.91931 0.44953 0.99769 -1.61981 158 3PX -0.09372 -0.28050 0.10500 -0.26477 1.05733 159 3PY 0.60596 -0.04136 -0.34162 0.34706 0.13303 160 3PZ 0.15081 0.13455 -0.14050 0.43976 -0.35714 161 4XX -0.00796 0.04075 0.01065 0.02902 0.10090 162 4YY -0.00749 0.03137 0.00324 -0.01421 0.00999 163 4ZZ 0.00212 -0.06205 -0.00607 -0.05740 -0.05476 164 4XY -0.00830 -0.03762 0.01062 0.06936 0.00790 165 4XZ 0.00882 0.03753 -0.00182 -0.00142 -0.02436 166 4YZ 0.00281 -0.10566 0.01329 -0.05415 0.00812 167 19 H 1S -0.04226 -0.14623 0.02384 -0.11310 0.35607 168 2S -0.23052 0.06413 0.08172 -0.41839 0.50273 169 20 H 1S -0.01346 -0.11900 -0.02153 -0.02283 -0.03441 170 2S -0.07311 0.36449 -0.03188 0.04914 0.32196 171 21 C 1S 0.00385 -0.00175 0.00085 -0.01471 -0.03226 172 2S 0.04040 0.15365 0.02939 -0.26202 -0.41169 173 2PX -0.06138 -0.10800 -0.00009 0.15175 0.19250 174 2PY -0.06643 -0.00472 0.01546 0.06558 -0.02220 175 2PZ 0.06098 -0.18420 -0.06384 -0.13098 -0.02673 176 3S -0.17290 -0.91915 -0.44957 0.99796 1.62269 177 3PX 0.09377 -0.28052 -0.10504 -0.26490 -1.05659 178 3PY 0.60597 0.04145 -0.34163 -0.34693 0.13238 179 3PZ -0.15086 0.13457 0.14050 0.43991 0.35700 180 4XX 0.00796 0.04075 -0.01065 0.02900 -0.10096 181 4YY 0.00749 0.03137 -0.00324 -0.01420 -0.01006 182 4ZZ -0.00212 -0.06204 0.00607 -0.05739 0.05480 183 4XY -0.00830 0.03762 0.01063 -0.06937 0.00788 184 4XZ -0.00882 0.03753 0.00183 -0.00142 0.02450 185 4YZ 0.00280 0.10565 0.01330 0.05415 0.00802 186 22 H 1S 0.01346 -0.11897 0.02151 -0.02280 0.03426 187 2S 0.07310 0.36443 0.03188 0.04914 -0.32277 188 23 H 1S 0.04227 -0.14624 -0.02386 -0.11315 -0.35615 189 2S 0.23054 0.06412 -0.08171 -0.41844 -0.50271 111 112 113 114 115 V V V V V Eigenvalues -- 1.14721 1.19659 1.22466 1.23175 1.24549 1 1 C 1S 0.02391 -0.01641 0.01833 0.01678 0.00541 2 2S 0.61341 -0.57156 0.52063 0.31062 -0.04780 3 2PX 0.00116 -0.09442 -0.08289 0.03941 -0.08590 4 2PY -0.02385 -0.04839 -0.07989 0.04726 -0.00293 5 2PZ -0.10719 0.06763 -0.12572 -0.01131 -0.04272 6 3S -1.49677 2.02974 -0.49077 -1.19967 -0.35483 7 3PX 0.22177 -0.07798 0.07514 -0.15595 0.11400 8 3PY -0.01772 0.43325 -0.44643 -0.49933 -0.22971 9 3PZ 0.80837 -0.66597 0.71240 0.13085 0.27206 10 4XX -0.06416 -0.00275 -0.05670 -0.03972 -0.01703 11 4YY 0.09270 -0.08664 0.01250 0.03471 0.01677 12 4ZZ 0.05202 0.04619 0.09575 0.04197 0.01211 13 4XY -0.06100 -0.01224 0.00870 -0.01805 0.18918 14 4XZ -0.01248 -0.09165 0.00413 -0.05842 0.02001 15 4YZ 0.06855 -0.04534 -0.03180 0.05680 -0.04066 16 2 C 1S -0.02613 0.01116 -0.01782 0.00830 -0.01584 17 2S -0.71852 0.35352 -0.09687 -0.23873 -0.28668 18 2PX -0.03782 0.02367 -0.04157 -0.19685 -0.09419 19 2PY 0.01539 -0.08424 -0.36465 -0.08715 -0.05882 20 2PZ 0.01833 0.12990 0.05231 0.00370 -0.00233 21 3S 2.62887 -1.37056 1.54105 0.84002 0.32972 22 3PX -0.13646 -0.51960 0.50223 0.37176 0.84941 23 3PY -0.53528 0.61747 1.79504 0.21460 0.43869 24 3PZ 0.01806 -1.01775 -0.33879 0.48057 0.45954 25 4XX -0.06093 0.07304 0.06562 0.07453 0.01662 26 4YY -0.02904 -0.00278 -0.12966 -0.07881 -0.01325 27 4ZZ 0.01709 -0.04519 0.02174 0.01899 -0.05539 28 4XY -0.08018 -0.07726 -0.03594 -0.03457 -0.02263 29 4XZ -0.02110 0.05363 0.08041 -0.02139 0.05962 30 4YZ 0.01586 0.00477 -0.06035 0.02436 -0.01913 31 3 C 1S -0.02613 0.01116 0.01782 0.00830 -0.01584 32 2S -0.71955 0.35345 0.09672 -0.23880 -0.28665 33 2PX -0.03807 0.02364 0.04146 -0.19688 -0.09421 34 2PY -0.01580 0.08429 -0.36458 0.08727 0.05895 35 2PZ 0.01829 0.12989 -0.05228 0.00372 -0.00232 36 3S 2.62885 -1.37044 -1.54087 0.84062 0.32999 37 3PX -0.13522 -0.51936 -0.50193 0.37205 0.84958 38 3PY 0.53504 -0.61801 1.79475 -0.21528 -0.43947 39 3PZ 0.01761 -1.01781 0.33887 0.48046 0.45932 40 4XX -0.06077 0.07307 -0.06558 0.07457 0.01666 41 4YY -0.02922 -0.00282 0.12962 -0.07888 -0.01330 42 4ZZ 0.01701 -0.04519 -0.02176 0.01900 -0.05539 43 4XY 0.08005 0.07725 -0.03591 0.03457 0.02265 44 4XZ -0.02130 0.05363 -0.08040 -0.02137 0.05967 45 4YZ -0.01576 -0.00475 -0.06035 -0.02433 0.01915 46 4 C 1S 0.02390 -0.01640 -0.01833 0.01679 0.00542 47 2S 0.61324 -0.57142 -0.52064 0.31079 -0.04756 48 2PX 0.00120 -0.09441 0.08283 0.03938 -0.08591 49 2PY 0.02381 0.04841 -0.07988 -0.04723 0.00297 50 2PZ -0.10721 0.06761 0.12570 -0.01137 -0.04275 51 3S -1.49571 2.02973 0.49071 -1.19978 -0.35503 52 3PX 0.22036 -0.07824 -0.07513 -0.15595 0.11382 53 3PY 0.01868 -0.43300 -0.44635 0.49960 0.22983 54 3PZ 0.80608 -0.66621 -0.71235 0.13110 0.27203 55 4XX -0.06408 -0.00275 0.05668 -0.03974 -0.01707 56 4YY 0.09270 -0.08664 -0.01249 0.03471 0.01678 57 4ZZ 0.05193 0.04621 -0.09573 0.04200 0.01216 58 4XY 0.06093 0.01223 0.00866 0.01805 -0.18919 59 4XZ -0.01238 -0.09163 -0.00417 -0.05841 0.02001 60 4YZ -0.06864 0.04533 -0.03179 -0.05679 0.04066 61 5 H 1S -0.06720 0.02347 0.00038 0.14334 0.03185 62 2S -0.10117 -0.13428 -0.07035 0.23463 -0.19839 63 6 H 1S -0.06636 0.02360 -0.00033 0.14336 0.03192 64 2S -0.10044 -0.13415 0.07028 0.23462 -0.19830 65 7 C 1S 0.00535 -0.01710 -0.00146 -0.00498 0.02015 66 2S -0.22966 -0.28816 0.11095 -0.48855 0.43055 67 2PX 0.05615 0.12081 -0.08460 0.21187 -0.16328 68 2PY 0.05415 0.03636 0.05694 -0.07066 0.09100 69 2PZ -0.07348 0.10670 0.11464 -0.00877 0.00457 70 3S 0.16276 0.69042 0.79578 1.20495 -0.74597 71 3PX 0.35231 0.17832 0.64186 -0.21529 0.61214 72 3PY -0.30972 -0.21017 -0.69903 0.42893 -0.38393 73 3PZ 0.20979 0.14099 -0.15458 0.11911 0.20890 74 4XX 0.05317 -0.12061 0.00901 0.04181 0.12065 75 4YY -0.05770 -0.04276 0.01387 -0.06660 0.00159 76 4ZZ 0.03351 0.11836 0.01402 0.02938 -0.04873 77 4XY -0.07115 0.15501 -0.02525 0.04501 0.06105 78 4XZ -0.01681 -0.03244 0.05191 -0.03990 -0.04159 79 4YZ 0.00679 -0.04090 0.03424 0.04256 -0.08095 80 8 H 1S 0.16764 0.25412 0.02026 -0.01619 0.11050 81 2S 0.07282 -0.29674 0.10871 -0.38303 0.47280 82 9 C 1S 0.00536 -0.01711 0.00146 -0.00498 0.02015 83 2S -0.23063 -0.28823 -0.11105 -0.48855 0.43055 84 2PX 0.05665 0.12081 0.08467 0.21187 -0.16333 85 2PY -0.05466 -0.03641 0.05692 0.07062 -0.09101 86 2PZ -0.07334 0.10673 -0.11461 -0.00871 0.00458 87 3S 0.16587 0.69098 -0.79550 1.20535 -0.74549 88 3PX 0.35014 0.17839 -0.64175 -0.21521 0.61255 89 3PY 0.31211 0.21055 -0.69892 -0.42861 0.38423 90 3PZ 0.20744 0.14084 0.15472 0.11885 0.20905 91 4XX 0.05320 -0.12062 -0.00897 0.04182 0.12063 92 4YY -0.05772 -0.04275 -0.01391 -0.06659 0.00160 93 4ZZ 0.03345 0.11837 -0.01400 0.02938 -0.04871 94 4XY 0.07118 -0.15500 -0.02530 -0.04500 -0.06104 95 4XZ -0.01686 -0.03244 -0.05194 -0.03989 -0.04157 96 4YZ -0.00695 0.04088 0.03427 -0.04258 0.08094 97 10 H 1S 0.16693 0.25409 -0.02015 -0.01623 0.11055 98 2S 0.07257 -0.29674 -0.10873 -0.38304 0.47289 99 11 H 1S 0.00007 -0.03113 0.55094 -0.03710 -0.12757 100 2S -0.17417 -0.03163 0.83477 -0.19216 -0.32453 101 12 H 1S 0.00026 -0.03097 -0.55098 -0.03688 -0.12736 102 2S -0.17421 -0.03142 -0.83495 -0.19186 -0.32422 103 13 O 1S -0.00416 0.01612 0.00638 0.01209 -0.00475 104 2S -0.04546 0.24904 0.15115 0.18123 0.06208 105 2PX 0.02107 -0.03500 -0.11350 -0.34431 -0.23145 106 2PY -0.18048 -0.22611 -0.00443 0.16830 -0.01179 107 2PZ -0.28031 0.00791 -0.15118 0.08422 -0.01729 108 3S 0.21218 -0.51379 -0.36257 -0.54498 0.13800 109 3PX 0.14458 0.12318 0.29707 0.84839 0.51282 110 3PY 0.24907 0.40871 0.07879 -0.32533 -0.05822 111 3PZ 0.54048 0.14919 0.39949 -0.11821 0.15625 112 4XX -0.06461 0.12332 0.06965 0.09348 -0.03395 113 4YY 0.07733 0.05730 0.04511 -0.05485 -0.00714 114 4ZZ -0.07160 0.02848 0.00454 0.13587 0.05861 115 4XY -0.00372 -0.05024 0.00664 0.04424 0.01199 116 4XZ -0.00252 0.04166 0.02791 0.01486 0.04835 117 4YZ 0.04536 -0.06531 0.05938 -0.07817 0.00516 118 14 C 1S 0.05062 0.04542 0.00001 -0.00685 0.03634 119 2S 0.87581 0.75353 0.00022 -0.08780 0.59813 120 2PX 0.11711 -0.34461 -0.00002 0.09730 0.00332 121 2PY -0.00007 0.00000 0.00675 0.00000 0.00001 122 2PZ -0.02274 0.02051 -0.00003 -0.08715 -0.07381 123 3S -2.31946 -1.17851 -0.00060 -0.36676 -1.78725 124 3PX -0.08711 0.64160 -0.00006 -0.54330 -0.05056 125 3PY 0.00012 0.00000 -0.26592 0.00003 0.00003 126 3PZ -0.13218 -0.47390 0.00015 0.59960 0.40781 127 4XX 0.05537 -0.03906 0.00002 0.03679 0.01965 128 4YY -0.00197 0.12105 0.00002 0.04947 0.02425 129 4ZZ 0.07543 0.04283 -0.00003 -0.15499 -0.00883 130 4XY -0.00002 0.00000 0.05944 -0.00001 -0.00001 131 4XZ 0.05653 -0.00237 -0.00004 -0.19159 -0.07732 132 4YZ 0.00005 0.00000 0.00245 0.00001 0.00000 133 15 H 1S 0.05302 0.12194 0.00009 0.16503 0.20622 134 2S 0.61159 -0.21988 0.00011 0.24010 0.34895 135 16 H 1S 0.16665 0.22326 0.00002 -0.12538 0.12367 136 2S 0.51400 0.49410 0.00006 -0.09543 0.08459 137 17 O 1S -0.00419 0.01612 -0.00638 0.01209 -0.00475 138 2S -0.04589 0.24909 -0.15102 0.18129 0.06216 139 2PX 0.02090 -0.03501 0.11326 -0.34436 -0.23146 140 2PY 0.18084 0.22613 -0.00442 -0.16828 0.01178 141 2PZ -0.28027 0.00786 0.15124 0.08417 -0.01736 142 3S 0.21428 -0.51390 0.36240 -0.54504 0.13771 143 3PX 0.14435 0.12318 -0.29652 0.84847 0.51293 144 3PY -0.24964 -0.40879 0.07880 0.32527 0.05819 145 3PZ 0.54031 0.14927 -0.39951 -0.11807 0.15643 146 4XX -0.06470 0.12335 -0.06962 0.09351 -0.03391 147 4YY 0.07719 0.05731 -0.04510 -0.05484 -0.00713 148 4ZZ -0.07179 0.02849 -0.00447 0.13587 0.05862 149 4XY 0.00375 0.05025 0.00662 -0.04424 -0.01199 150 4XZ -0.00248 0.04167 -0.02787 0.01488 0.04835 151 4YZ -0.04543 0.06530 0.05942 0.07813 -0.00518 152 18 C 1S 0.01423 0.02236 -0.00602 0.01871 -0.04902 153 2S 0.21097 0.30299 -0.01062 0.36911 -0.96930 154 2PX -0.03386 0.03645 0.14166 0.17089 -0.13048 155 2PY 0.02961 0.00849 -0.04948 -0.06097 0.07798 156 2PZ -0.12683 0.06872 -0.00225 -0.05192 0.01297 157 3S -1.19223 -0.93692 1.01416 -0.41118 2.19381 158 3PX -0.30120 0.02700 -0.52441 -0.22424 0.47499 159 3PY -0.30156 -0.40069 -1.11494 0.02518 0.22301 160 3PZ 0.06380 0.02490 0.52725 0.22080 0.13041 161 4XX 0.02157 -0.00009 -0.05954 -0.00524 -0.07387 162 4YY 0.02527 0.02762 0.02427 0.03867 -0.07956 163 4ZZ -0.01667 0.02667 0.03722 0.02611 -0.00715 164 4XY -0.01834 0.07275 0.06905 0.03712 0.04817 165 4XZ -0.05276 -0.07043 0.01250 -0.03009 -0.03744 166 4YZ -0.04177 0.06257 0.04146 0.04095 0.08913 167 19 H 1S 0.02933 0.16135 -0.06629 0.07849 -0.13012 168 2S -0.01083 0.14709 -0.12973 -0.11416 -0.16072 169 20 H 1S 0.06446 0.12866 0.17818 0.07073 -0.15072 170 2S 0.33256 0.18832 0.22488 0.28370 -0.35291 171 21 C 1S 0.01416 0.02235 0.00601 0.01870 -0.04902 172 2S 0.21004 0.30293 0.01046 0.36907 -0.96927 173 2PX -0.03341 0.03651 -0.14161 0.17096 -0.13043 174 2PY -0.02966 -0.00848 -0.04947 0.06098 -0.07796 175 2PZ -0.12690 0.06873 0.00222 -0.05193 0.01299 176 3S -1.18846 -0.93632 -1.01374 -0.41064 2.19414 177 3PX -0.30362 0.02685 0.52434 -0.22450 0.47484 178 3PY 0.30188 0.40095 -1.11498 -0.02476 -0.22259 179 3PZ 0.06468 0.02502 -0.52705 0.22107 0.13054 180 4XX 0.02133 -0.00012 0.05950 -0.00527 -0.07389 181 4YY 0.02525 0.02762 -0.02428 0.03868 -0.07955 182 4ZZ -0.01654 0.02669 -0.03720 0.02614 -0.00713 183 4XY 0.01836 -0.07276 0.06901 -0.03715 -0.04821 184 4XZ -0.05270 -0.07042 -0.01254 -0.03009 -0.03743 185 4YZ 0.04179 -0.06258 0.04140 -0.04097 -0.08915 186 22 H 1S 0.06455 0.12868 -0.17816 0.07080 -0.15065 187 2S 0.33184 0.18830 -0.22484 0.28377 -0.35283 188 23 H 1S 0.02852 0.16130 0.06629 0.07843 -0.13013 189 2S -0.01200 0.14701 0.12958 -0.11426 -0.16073 116 117 118 119 120 V V V V V Eigenvalues -- 1.29743 1.34488 1.37464 1.43126 1.44011 1 1 C 1S -0.03280 0.01439 0.00998 0.00445 -0.02443 2 2S -0.61722 0.43012 0.22940 -0.04607 -0.45441 3 2PX -0.19086 0.05316 0.01441 0.06930 0.07299 4 2PY -0.02111 -0.07180 0.06239 0.07616 -0.02353 5 2PZ -0.07664 -0.09547 -0.02904 0.01778 0.04659 6 3S 1.77029 -0.65636 -1.95526 -0.54673 2.27814 7 3PX 1.28869 0.02676 0.49799 -0.21450 -0.31894 8 3PY 0.23703 0.15423 -0.08943 -0.60752 -0.69648 9 3PZ 1.43602 0.41482 0.99867 -0.13143 -0.93634 10 4XX 0.04722 -0.17841 0.06862 0.02043 0.06734 11 4YY -0.01084 0.06603 0.00663 0.03009 -0.00347 12 4ZZ -0.11341 0.09985 -0.06345 -0.08074 -0.09293 13 4XY 0.00337 -0.00450 -0.01837 -0.08015 -0.00834 14 4XZ -0.02610 -0.05207 0.03990 0.14426 0.08115 15 4YZ -0.08353 -0.01896 0.01011 0.02481 -0.01493 16 2 C 1S -0.00896 0.00544 -0.00483 -0.00934 -0.00504 17 2S 0.12335 0.07161 -0.27553 -0.05889 0.19659 18 2PX 0.08663 0.03753 -0.02100 -0.02354 0.11923 19 2PY -0.07786 -0.02731 0.10099 -0.05229 -0.00594 20 2PZ 0.06811 -0.02264 -0.06258 -0.02063 -0.06515 21 3S 0.41031 -0.02865 1.29414 0.11250 -1.07017 22 3PX -0.11583 -0.01342 0.06886 0.47153 -0.23349 23 3PY -0.44000 -0.27432 -1.12005 0.62441 0.46279 24 3PZ -0.32211 0.26458 1.04432 0.50434 -0.14565 25 4XX 0.00025 -0.06395 -0.07049 -0.22706 -0.09240 26 4YY -0.00814 0.02820 0.02986 0.00474 -0.00431 27 4ZZ 0.00521 0.00093 0.06187 0.19501 0.06469 28 4XY 0.10480 -0.11329 0.05119 0.04284 0.09936 29 4XZ 0.00045 0.09610 -0.09702 -0.01288 -0.02404 30 4YZ -0.01794 -0.00573 0.03431 0.08451 0.00488 31 3 C 1S 0.00896 0.00545 0.00483 -0.00933 0.00504 32 2S -0.12335 0.07179 0.27548 -0.05897 -0.19658 33 2PX -0.08663 0.03754 0.02098 -0.02357 -0.11922 34 2PY -0.07788 0.02732 0.10100 0.05225 -0.00595 35 2PZ -0.06812 -0.02265 0.06259 -0.02061 0.06516 36 3S -0.41020 -0.02959 -1.29398 0.11293 1.07020 37 3PX 0.11580 -0.01346 -0.06885 0.47163 0.23334 38 3PY -0.43988 0.27387 -1.12027 -0.62398 0.46293 39 3PZ 0.32215 0.26425 -1.04439 0.50451 0.14549 40 4XX -0.00027 -0.06393 0.07049 -0.22704 0.09246 41 4YY 0.00815 0.02820 -0.02987 0.00476 0.00431 42 4ZZ -0.00521 0.00091 -0.06186 0.19498 -0.06474 43 4XY 0.10481 0.11327 0.05115 -0.04281 0.09939 44 4XZ -0.00046 0.09613 0.09699 -0.01288 0.02405 45 4YZ -0.01795 0.00574 0.03429 -0.08451 0.00489 46 4 C 1S 0.03280 0.01438 -0.00999 0.00446 0.02443 47 2S 0.61728 0.42991 -0.22954 -0.04589 0.45442 48 2PX 0.19089 0.05316 -0.01441 0.06928 -0.07300 49 2PY -0.02112 0.07182 0.06235 -0.07617 -0.02351 50 2PZ 0.07664 -0.09545 0.02908 0.01776 -0.04659 51 3S -1.77045 -0.65509 1.95540 -0.54785 -2.27801 52 3PX -1.28871 0.02650 -0.49804 -0.21430 0.31899 53 3PY 0.23707 -0.15410 -0.08926 0.60719 -0.69664 54 3PZ -1.43597 0.41420 -0.99884 -0.13094 0.93633 55 4XX -0.04723 -0.17842 -0.06856 0.02042 -0.06735 56 4YY 0.01085 0.06603 -0.00665 0.03009 0.00346 57 4ZZ 0.11342 0.09986 0.06342 -0.08072 0.09296 58 4XY 0.00338 0.00449 -0.01838 0.08014 -0.00837 59 4XZ 0.02610 -0.05207 -0.03987 0.14424 -0.08119 60 4YZ -0.08354 0.01896 0.01011 -0.02482 -0.01491 61 5 H 1S -0.55995 -0.03821 -0.06766 0.16705 0.07162 62 2S -0.92301 -0.05343 -0.09118 0.19463 0.19187 63 6 H 1S 0.55994 -0.03816 0.06770 0.16700 -0.07166 64 2S 0.92304 -0.05335 0.09124 0.19452 -0.19191 65 7 C 1S 0.02442 -0.01315 0.02073 0.00131 -0.00456 66 2S 0.53186 -0.25773 0.05714 0.07830 0.11215 67 2PX 0.01773 0.01792 0.03064 -0.09163 -0.08520 68 2PY 0.04237 -0.01975 0.00386 0.03846 -0.03171 69 2PZ 0.18556 -0.11034 -0.02814 -0.06046 0.05864 70 3S -2.24031 0.31891 -0.82289 -0.05191 -0.20049 71 3PX -0.77789 0.05320 0.55845 0.35293 0.33619 72 3PY 0.96119 0.04383 1.80933 -0.13213 0.67416 73 3PZ -1.10271 0.16095 0.26256 0.23275 -0.47726 74 4XX 0.08769 -0.08386 0.17007 -0.22117 -0.11264 75 4YY -0.00847 0.01398 -0.01962 0.00071 -0.00502 76 4ZZ -0.07297 0.00540 -0.08917 0.22706 0.10910 77 4XY 0.00464 0.25617 0.02008 0.01869 0.04093 78 4XZ 0.03730 -0.10685 0.00158 0.03224 0.06777 79 4YZ 0.00440 -0.11264 0.02281 0.05825 0.06930 80 8 H 1S -0.19584 0.02769 -0.12708 0.05042 -0.14095 81 2S -0.28938 -0.00193 -0.21882 0.16062 -0.31688 82 9 C 1S -0.02442 -0.01316 -0.02072 0.00131 0.00456 83 2S -0.53187 -0.25774 -0.05704 0.07826 -0.11216 84 2PX -0.01772 0.01790 -0.03065 -0.09160 0.08523 85 2PY 0.04240 0.01976 0.00385 -0.03845 -0.03170 86 2PZ -0.18557 -0.11031 0.02817 -0.06048 -0.05863 87 3S 2.24031 0.31911 0.82277 -0.05193 0.20049 88 3PX 0.77779 0.05294 -0.55840 0.35292 -0.33626 89 3PY 0.96104 -0.04339 1.80934 0.13207 0.67413 90 3PZ 1.10264 0.16079 -0.26258 0.23291 0.47723 91 4XX -0.08771 -0.08393 -0.17005 -0.22112 0.11270 92 4YY 0.00848 0.01399 0.01961 0.00071 0.00501 93 4ZZ 0.07297 0.00543 0.08917 0.22701 -0.10915 94 4XY 0.00466 -0.25616 0.02017 -0.01868 0.04094 95 4XZ -0.03729 -0.10685 -0.00154 0.03222 -0.06778 96 4YZ 0.00439 0.11265 0.02276 -0.05824 0.06932 97 10 H 1S 0.19580 0.02770 0.12707 0.05045 0.14095 98 2S 0.28930 -0.00192 0.21881 0.16067 0.31685 99 11 H 1S -0.08985 0.16023 -0.16005 -0.17146 0.03564 100 2S -0.10925 0.03514 -0.22035 -0.27530 0.02815 101 12 H 1S 0.08986 0.16027 0.15995 -0.17152 -0.03560 102 2S 0.10930 0.03517 0.22026 -0.27542 -0.02810 103 13 O 1S -0.01063 0.02159 -0.00672 0.00884 0.00820 104 2S -0.04453 0.12587 -0.02790 0.12535 0.14967 105 2PX -0.12141 0.20691 -0.36743 -0.06669 0.01125 106 2PY -0.06214 0.05942 0.17796 -0.00939 -0.03237 107 2PZ 0.14381 -0.10076 -0.31197 -0.02711 -0.14432 108 3S 0.79616 -0.80982 0.06037 -0.37217 -0.36265 109 3PX -0.04980 -0.43713 1.20310 0.22409 0.03801 110 3PY -0.01545 0.09386 -0.65546 0.04540 -0.00765 111 3PZ -0.24655 0.11771 0.99109 0.01461 0.42763 112 4XX -0.04129 0.08613 -0.03472 0.21268 0.28954 113 4YY 0.01047 -0.11501 -0.11859 -0.02372 0.03046 114 4ZZ -0.03176 0.19944 0.11188 -0.06804 -0.20056 115 4XY 0.04241 -0.12335 0.05231 0.04048 -0.14852 116 4XZ 0.08900 -0.00079 0.05593 -0.07704 -0.00836 117 4YZ 0.00080 -0.02592 0.08076 -0.13228 0.13411 118 14 C 1S -0.00001 -0.03037 0.00000 0.00971 0.00000 119 2S -0.00010 -0.60711 0.00008 0.11410 -0.00002 120 2PX 0.00002 0.04902 -0.00001 -0.02166 0.00000 121 2PY 0.05371 -0.00003 -0.22291 0.00000 -0.04007 122 2PZ 0.00000 0.00513 0.00000 -0.02159 0.00000 123 3S 0.00024 1.60244 -0.00022 -0.31435 0.00008 124 3PX -0.00006 0.01452 -0.00001 0.03748 -0.00001 125 3PY -0.11048 -0.00018 -1.23004 0.00002 -0.11986 126 3PZ 0.00000 -0.43549 0.00003 0.08741 -0.00002 127 4XX 0.00000 -0.12478 0.00002 0.05229 -0.00001 128 4YY 0.00000 0.11805 -0.00003 0.03365 0.00001 129 4ZZ -0.00001 -0.02302 0.00001 -0.07296 0.00000 130 4XY -0.00424 0.00002 0.09879 0.00003 0.34783 131 4XZ 0.00000 -0.13124 0.00002 -0.07217 0.00001 132 4YZ -0.02864 0.00003 0.18271 -0.00004 -0.38338 133 15 H 1S -0.00002 -0.22281 0.00003 0.02638 -0.00001 134 2S -0.00001 -0.26003 0.00003 -0.01615 0.00000 135 16 H 1S -0.00003 -0.09037 0.00001 0.00824 0.00000 136 2S -0.00004 -0.04232 0.00001 0.09275 -0.00002 137 17 O 1S 0.01062 0.02159 0.00672 0.00884 -0.00820 138 2S 0.04448 0.12586 0.02786 0.12535 -0.14969 139 2PX 0.12145 0.20702 0.36738 -0.06672 -0.01123 140 2PY -0.06217 -0.05936 0.17796 0.00938 -0.03237 141 2PZ -0.14379 -0.10066 0.31199 -0.02709 0.14432 142 3S -0.79609 -0.80978 -0.06013 -0.37219 0.36271 143 3PX 0.04971 -0.43750 -1.20301 0.22418 -0.03809 144 3PY -0.01540 -0.09403 -0.65536 -0.04536 -0.00764 145 3PZ 0.24645 0.11738 -0.99111 0.01459 -0.42764 146 4XX 0.04128 0.08614 0.03470 0.21261 -0.28959 147 4YY -0.01049 -0.11499 0.11862 -0.02373 -0.03046 148 4ZZ 0.03176 0.19942 -0.11193 -0.06796 0.20060 149 4XY 0.04241 0.12335 0.05228 -0.04051 -0.14850 150 4XZ -0.08901 -0.00079 -0.05593 -0.07703 0.00838 151 4YZ 0.00080 0.02594 0.08076 0.13230 0.13407 152 18 C 1S -0.00561 -0.01504 0.00208 -0.01930 0.00106 153 2S -0.20254 -0.34599 0.06983 -0.27311 0.01198 154 2PX 0.04329 -0.02101 -0.08280 -0.11871 -0.04890 155 2PY -0.02635 0.01458 -0.00239 0.05477 0.03056 156 2PZ -0.15777 -0.07928 -0.01271 0.10867 0.07551 157 3S 0.22383 0.62526 -0.75170 0.90902 0.14347 158 3PX -0.66075 0.02932 0.46721 0.48954 0.39981 159 3PY -0.03024 0.11462 0.72875 0.07931 -0.10903 160 3PZ 0.65793 0.18190 -0.29905 -0.13130 -0.32005 161 4XX -0.07868 0.01985 0.03933 0.19900 0.07237 162 4YY -0.01517 -0.01404 -0.01422 -0.03552 -0.00859 163 4ZZ 0.06173 -0.04572 -0.03967 -0.18452 -0.05368 164 4XY -0.00908 0.09321 -0.05535 0.10490 0.00631 165 4XZ 0.04583 -0.07849 -0.01901 -0.02122 0.01060 166 4YZ -0.01438 -0.00006 -0.02096 -0.20753 -0.04423 167 19 H 1S -0.16702 -0.06015 0.08239 -0.06637 0.06505 168 2S -0.31897 -0.18758 0.10515 0.15628 0.17282 169 20 H 1S 0.12167 -0.05124 -0.10310 -0.11377 -0.07969 170 2S 0.08689 0.03314 0.01506 -0.17788 -0.06752 171 21 C 1S 0.00561 -0.01504 -0.00207 -0.01931 -0.00105 172 2S 0.20263 -0.34598 -0.06966 -0.27316 -0.01189 173 2PX -0.04327 -0.02098 0.08280 -0.11870 0.04893 174 2PY -0.02634 -0.01458 -0.00239 -0.05476 0.03057 175 2PZ 0.15777 -0.07927 0.01275 0.10863 -0.07554 176 3S -0.22400 0.62547 0.75141 0.90902 -0.14380 177 3PX 0.66068 0.02927 -0.46717 0.48945 -0.39994 178 3PY -0.03029 -0.11447 0.72883 -0.07947 -0.10896 179 3PZ -0.65797 0.18198 0.29896 -0.13121 0.32009 180 4XX 0.07869 0.01984 -0.03931 0.19897 -0.07241 181 4YY 0.01518 -0.01403 0.01423 -0.03551 0.00860 182 4ZZ -0.06173 -0.04571 0.03966 -0.18451 0.05371 183 4XY -0.00907 -0.09322 -0.05533 -0.10489 0.00632 184 4XZ -0.04583 -0.07847 0.01904 -0.02123 -0.01060 185 4YZ -0.01436 0.00006 -0.02091 0.20752 -0.04428 186 22 H 1S -0.12166 -0.05121 0.10312 -0.11377 0.07974 187 2S -0.08687 0.03311 -0.01506 -0.17787 0.06758 188 23 H 1S 0.16702 -0.06016 -0.08235 -0.06640 -0.06502 189 2S 0.31898 -0.18760 -0.10506 0.15621 -0.17286 121 122 123 124 125 V V V V V Eigenvalues -- 1.46359 1.47632 1.48044 1.54389 1.58075 1 1 C 1S -0.00191 0.03944 -0.00298 0.00011 0.01758 2 2S -0.19657 0.59466 0.04285 -0.17715 0.53600 3 2PX 0.10333 -0.11989 -0.03120 -0.05549 0.06326 4 2PY 0.10832 0.04943 -0.03948 0.07646 -0.01520 5 2PZ 0.12232 -0.04210 0.01832 0.20754 -0.08600 6 3S -0.33181 -4.11241 0.26720 -0.31116 -2.03292 7 3PX -0.12848 1.09225 0.21910 -0.16461 0.40206 8 3PY -0.56932 2.30234 0.42380 -0.51323 1.01548 9 3PZ -0.31545 1.88492 0.21362 -0.31795 1.08763 10 4XX 0.03182 -0.09482 -0.20142 -0.12385 -0.09095 11 4YY -0.01341 -0.01549 0.03580 -0.06574 -0.00586 12 4ZZ -0.01716 0.13135 0.16432 0.22283 0.04768 13 4XY 0.26335 -0.02515 0.18754 -0.33317 -0.03742 14 4XZ -0.01937 -0.14752 -0.16883 -0.10030 0.10102 15 4YZ -0.05006 0.02572 -0.00518 0.27967 -0.01787 16 2 C 1S -0.03859 0.00363 -0.02068 -0.00744 0.01579 17 2S -0.42683 -0.22215 -0.20136 0.08544 0.40593 18 2PX -0.03744 -0.02696 -0.02512 -0.02081 0.17054 19 2PY -0.05901 0.12209 0.08646 -0.01776 -0.01029 20 2PZ 0.04803 0.19253 0.06460 -0.00160 0.00526 21 3S 1.67874 1.92689 0.66528 -0.31063 -0.20221 22 3PX -0.18923 -0.58992 -0.35955 0.63005 -0.07966 23 3PY 0.38119 -1.94909 -0.46212 0.47242 -0.35519 24 3PZ -0.14078 -0.27221 -0.46826 0.46780 0.20971 25 4XX -0.09076 0.04650 0.01988 -0.04878 -0.12725 26 4YY 0.00775 0.10939 0.11042 0.05339 0.04544 27 4ZZ 0.04615 -0.09431 -0.15635 -0.00769 0.05317 28 4XY -0.09414 -0.23792 -0.17865 -0.10050 0.07683 29 4XZ 0.10396 0.00944 0.13543 0.01139 0.02449 30 4YZ 0.16459 0.01429 0.04214 0.02855 -0.10243 31 3 C 1S -0.03859 -0.00365 -0.02068 -0.00743 -0.01579 32 2S -0.42684 0.22194 -0.20160 0.08548 -0.40596 33 2PX -0.03744 0.02693 -0.02515 -0.02080 -0.17054 34 2PY 0.05898 0.12200 -0.08658 0.01776 -0.01029 35 2PZ 0.04803 -0.19246 0.06478 -0.00160 -0.00525 36 3S 1.67873 -1.92618 0.66717 -0.31069 0.20227 37 3PX -0.18921 0.58967 -0.36013 0.63006 0.07975 38 3PY -0.38097 -1.94871 0.46403 -0.47239 -0.35520 39 3PZ -0.14065 0.27182 -0.46854 0.46776 -0.20965 40 4XX -0.09078 -0.04650 0.01993 -0.04878 0.12724 41 4YY 0.00778 -0.10928 0.11053 0.05339 -0.04544 42 4ZZ 0.04614 0.09418 -0.15645 -0.00770 -0.05316 43 4XY 0.09414 -0.23776 0.17887 0.10050 0.07680 44 4XZ 0.10396 -0.00932 0.13543 0.01139 -0.02450 45 4YZ -0.16461 0.01423 -0.04216 -0.02854 -0.10242 46 4 C 1S -0.00191 -0.03944 -0.00294 0.00011 -0.01758 47 2S -0.19661 -0.59465 0.04335 -0.17713 -0.53602 48 2PX 0.10333 0.11987 -0.03133 -0.05549 -0.06325 49 2PY -0.10833 0.04944 0.03943 -0.07646 -0.01521 50 2PZ 0.12233 0.04214 0.01828 0.20754 0.08601 51 3S -0.33184 4.11259 0.26343 -0.31126 2.03285 52 3PX -0.12843 -1.09208 0.22021 -0.16459 -0.40208 53 3PY 0.56937 2.30209 -0.42599 0.51314 1.01556 54 3PZ -0.31536 -1.88468 0.21544 -0.31789 -1.08760 55 4XX 0.03183 0.09464 -0.20150 -0.12385 0.09096 56 4YY -0.01341 0.01553 0.03578 -0.06573 0.00586 57 4ZZ -0.01717 -0.13121 0.16444 0.22283 -0.04768 58 4XY -0.26335 -0.02534 -0.18752 0.33317 -0.03739 59 4XZ -0.01937 0.14737 -0.16898 -0.10029 -0.10100 60 4YZ 0.05006 0.02572 0.00516 -0.27968 -0.01789 61 5 H 1S 0.10437 -0.33237 -0.19862 0.04205 -0.22026 62 2S 0.30183 -0.70306 -0.16541 0.27141 -0.33573 63 6 H 1S 0.10435 0.33219 -0.19895 0.04204 0.22026 64 2S 0.30181 0.70294 -0.16612 0.27137 0.33575 65 7 C 1S 0.01781 -0.01006 0.01184 0.01099 -0.01993 66 2S 0.20619 -0.46859 0.17466 0.32067 -0.04548 67 2PX -0.01933 0.15392 -0.04951 -0.13036 -0.01493 68 2PY -0.01825 -0.08491 -0.04739 0.01336 -0.00320 69 2PZ 0.06304 -0.04177 0.09653 0.12357 -0.03548 70 3S -0.65862 1.40277 -0.37457 -0.56691 -0.69405 71 3PX -0.18700 0.15847 0.00849 0.04968 -0.95662 72 3PY -0.16030 -0.16746 0.02585 -0.13136 0.17211 73 3PZ -0.32328 0.28394 -0.19678 -0.22565 -0.41245 74 4XX 0.11100 0.07235 -0.16809 0.06313 -0.04957 75 4YY 0.04572 0.01155 0.07061 0.08399 -0.00110 76 4ZZ -0.15808 -0.05536 0.06999 -0.19081 -0.04434 77 4XY -0.00772 0.00259 -0.17031 -0.12008 -0.03162 78 4XZ -0.04479 -0.08376 0.10253 0.03790 0.01114 79 4YZ -0.09226 0.03018 0.21925 0.02614 0.04362 80 8 H 1S 0.03933 0.01365 0.07706 0.06709 -0.10837 81 2S -0.03340 -0.06858 -0.09888 0.04360 -0.07585 82 9 C 1S 0.01782 0.01008 0.01184 0.01099 0.01993 83 2S 0.20619 0.46880 0.17427 0.32067 0.04553 84 2PX -0.01932 -0.15398 -0.04937 -0.13036 0.01493 85 2PY 0.01826 -0.08485 0.04748 -0.01336 -0.00320 86 2PZ 0.06305 0.04188 0.09651 0.12357 0.03548 87 3S -0.65877 -1.40318 -0.37339 -0.56695 0.69393 88 3PX -0.18702 -0.15849 0.00868 0.04966 0.95661 89 3PY 0.16005 -0.16750 -0.02576 0.13131 0.17210 90 3PZ -0.32334 -0.28417 -0.19656 -0.22566 0.41241 91 4XX 0.11102 -0.07252 -0.16799 0.06313 0.04958 92 4YY 0.04571 -0.01148 0.07062 0.08398 0.00110 93 4ZZ -0.15808 0.05543 0.06992 -0.19081 0.04434 94 4XY 0.00771 0.00279 0.17031 0.12008 -0.03163 95 4XZ -0.04479 0.08387 0.10246 0.03790 -0.01115 96 4YZ 0.09226 0.02995 -0.21928 -0.02614 0.04365 97 10 H 1S 0.03931 -0.01358 0.07708 0.06709 0.10836 98 2S -0.03348 0.06846 -0.09896 0.04358 0.07586 99 11 H 1S -0.22792 -0.27588 -0.03921 -0.14355 -0.03903 100 2S -0.32215 -0.51727 0.14717 -0.12429 -0.21253 101 12 H 1S -0.22797 0.27580 -0.03948 -0.14356 0.03902 102 2S -0.32223 0.51739 0.14667 -0.12431 0.21252 103 13 O 1S -0.00982 0.01627 -0.00077 -0.00087 -0.04378 104 2S -0.10342 0.25065 -0.00190 0.03188 -0.87048 105 2PX 0.04938 0.00759 0.01801 -0.01945 0.11794 106 2PY -0.03012 -0.05434 -0.01117 -0.01473 0.17910 107 2PZ 0.03393 -0.04753 0.07383 0.03342 -0.00754 108 3S 0.37148 -0.83814 -0.01352 0.00839 2.27301 109 3PX -0.35476 0.08056 -0.11581 -0.10448 -0.40716 110 3PY 0.07830 0.18253 0.05942 0.07381 -0.57710 111 3PZ -0.15965 0.20178 -0.29189 -0.14713 -0.11533 112 4XX -0.14749 0.09228 0.14987 -0.05949 -0.17318 113 4YY -0.02583 0.09912 -0.03958 0.01218 -0.34422 114 4ZZ 0.07542 0.00905 -0.11434 0.06077 -0.10590 115 4XY -0.05103 -0.15369 0.03256 -0.04631 -0.10534 116 4XZ 0.06032 0.04145 -0.08027 0.06292 -0.22306 117 4YZ 0.07989 0.14341 -0.11651 0.05928 0.06740 118 14 C 1S -0.01853 -0.00001 -0.01834 -0.01120 0.00000 119 2S -0.24061 -0.00011 -0.22872 -0.10015 -0.00001 120 2PX 0.02427 0.00001 0.02196 0.00731 0.00000 121 2PY 0.00001 0.02332 -0.00002 0.00000 -0.15035 122 2PZ -0.02460 -0.00002 -0.04451 -0.03859 0.00000 123 3S 0.82020 0.00037 0.82357 0.45645 0.00004 124 3PX -0.18309 -0.00016 -0.27573 -0.26567 0.00000 125 3PY 0.00005 0.07038 -0.00007 0.00000 -0.26749 126 3PZ -0.01422 0.00014 0.20572 0.13915 -0.00002 127 4XX -0.05806 0.00004 0.05612 -0.04561 0.00000 128 4YY 0.02259 0.00001 0.02078 0.05053 0.00000 129 4ZZ 0.02423 -0.00005 -0.08382 -0.01713 0.00000 130 4XY -0.00001 0.16866 -0.00009 0.00000 0.04386 131 4XZ 0.01214 -0.00002 -0.03805 -0.00676 0.00000 132 4YZ 0.00001 -0.22680 0.00012 0.00000 -0.03130 133 15 H 1S -0.04654 -0.00001 -0.03966 0.02947 0.00000 134 2S -0.00254 0.00001 -0.00477 0.08086 -0.00001 135 16 H 1S -0.07295 -0.00006 -0.11633 -0.09071 0.00000 136 2S -0.17991 -0.00012 -0.22848 -0.13928 0.00000 137 17 O 1S -0.00982 -0.01628 -0.00075 -0.00087 0.04378 138 2S -0.10342 -0.25066 -0.00158 0.03187 0.87047 139 2PX 0.04936 -0.00760 0.01801 -0.01945 -0.11793 140 2PY 0.03011 -0.05434 0.01124 0.01472 0.17910 141 2PZ 0.03391 0.04761 0.07380 0.03341 0.00755 142 3S 0.37150 0.83820 -0.01450 0.00843 -2.27295 143 3PX -0.35467 -0.08064 -0.11575 -0.10449 0.40712 144 3PY -0.07824 0.18251 -0.05965 -0.07379 -0.57711 145 3PZ -0.15957 -0.20208 -0.29171 -0.14713 0.11528 146 4XX -0.14747 -0.09213 0.14997 -0.05950 0.17316 147 4YY -0.02584 -0.09917 -0.03945 0.01218 0.34421 148 4ZZ 0.07541 -0.00917 -0.11432 0.06076 0.10591 149 4XY 0.05104 -0.15373 -0.03241 0.04631 -0.10535 150 4XZ 0.06033 -0.04153 -0.08021 0.06291 0.22306 151 4YZ -0.07991 0.14352 0.11637 -0.05929 0.06740 152 18 C 1S 0.04090 0.01484 0.01348 -0.01630 -0.02508 153 2S 0.58526 0.20320 -0.01294 -0.23644 -0.30235 154 2PX 0.03145 -0.00625 -0.10819 0.05295 0.07018 155 2PY -0.06282 0.01580 0.03202 0.05043 -0.01589 156 2PZ 0.03449 -0.11465 -0.08725 0.05843 -0.07866 157 3S -1.51736 -1.93017 -0.75851 1.02509 1.04033 158 3PX -0.20175 -0.70758 -0.13841 0.27628 -0.42274 159 3PY -0.33509 0.20217 -0.26537 0.17684 -0.06139 160 3PZ -0.27899 0.17941 -0.00165 0.05881 0.54319 161 4XX 0.17137 -0.06932 0.00025 -0.00386 -0.05966 162 4YY 0.04050 0.00901 0.00892 0.03967 -0.00335 163 4ZZ -0.16554 0.06290 0.01013 -0.04918 0.04445 164 4XY 0.10175 -0.03809 -0.08774 0.17340 0.00074 165 4XZ 0.03016 -0.07608 0.01345 -0.10937 0.03411 166 4YZ -0.20410 0.04443 -0.00580 -0.00418 -0.00787 167 19 H 1S 0.21424 -0.05211 0.00906 0.00304 -0.19084 168 2S 0.14861 -0.08446 0.04891 -0.04065 -0.34340 169 20 H 1S 0.15272 0.14406 0.05649 -0.07744 0.02208 170 2S 0.11686 0.27322 0.12168 -0.12148 0.00809 171 21 C 1S 0.04090 -0.01483 0.01349 -0.01630 0.02508 172 2S 0.58527 -0.20320 -0.01272 -0.23644 0.30234 173 2PX 0.03143 0.00615 -0.10820 0.05295 -0.07018 174 2PY 0.06281 0.01577 -0.03204 -0.05043 -0.01589 175 2PZ 0.03449 0.11458 -0.08737 0.05842 0.07868 176 3S -1.51748 1.92949 -0.76051 1.02510 -1.04023 177 3PX -0.20164 0.70749 -0.13909 0.27624 0.42276 178 3PY 0.33495 0.20238 0.26514 -0.17686 -0.06145 179 3PZ -0.27900 -0.17947 -0.00143 0.05886 -0.54323 180 4XX 0.17137 0.06934 0.00018 -0.00389 0.05965 181 4YY 0.04051 -0.00901 0.00892 0.03968 0.00334 182 4ZZ -0.16555 -0.06291 0.01020 -0.04916 -0.04444 183 4XY -0.10174 -0.03801 0.08778 -0.17340 0.00073 184 4XZ 0.03015 0.07609 0.01338 -0.10937 -0.03412 185 4YZ 0.20411 0.04446 0.00576 0.00418 -0.00788 186 22 H 1S 0.15270 -0.14402 0.05664 -0.07744 -0.02210 187 2S 0.11686 -0.27313 0.12198 -0.12145 -0.00813 188 23 H 1S 0.21425 0.05213 0.00901 0.00303 0.19084 189 2S 0.14864 0.08453 0.04883 -0.04067 0.34341 126 127 128 129 130 V V V V V Eigenvalues -- 1.63308 1.65283 1.65742 1.71052 1.72672 1 1 C 1S -0.01512 -0.02557 -0.00458 -0.00741 0.01024 2 2S -0.29053 -0.51572 -0.02668 -0.06351 0.10069 3 2PX -0.03203 0.01964 0.04092 0.08802 0.02879 4 2PY 0.01188 0.02405 0.04874 -0.06999 0.04394 5 2PZ 0.07234 0.11103 0.08025 0.09063 -0.05380 6 3S 1.75986 3.05703 -0.25802 0.01893 -0.39639 7 3PX -0.37903 -0.94063 -0.08033 0.04995 -0.07533 8 3PY -0.14379 -1.48854 -0.21614 0.29407 -0.08665 9 3PZ -1.21712 -1.84710 0.09859 0.15533 0.17545 10 4XX -0.13581 -0.03518 -0.10329 0.11068 0.06009 11 4YY -0.01986 -0.00821 0.03730 -0.09609 0.13895 12 4ZZ 0.15316 0.06415 0.04281 -0.01865 -0.20321 13 4XY 0.07091 0.09312 -0.05327 0.06198 0.02251 14 4XZ -0.15956 -0.10427 0.09802 0.20887 0.03099 15 4YZ 0.02179 0.00786 0.14321 -0.02298 -0.01228 16 2 C 1S 0.03785 0.00225 -0.07569 -0.00670 0.00876 17 2S 0.55862 0.16066 -0.82056 -0.09210 -0.08750 18 2PX 0.03009 0.01861 -0.06131 0.02516 0.05371 19 2PY 0.01330 -0.00464 -0.03520 0.10082 0.00148 20 2PZ -0.05010 -0.10233 0.08834 -0.02784 0.06094 21 3S -2.69962 -1.97909 2.80756 0.32263 0.15621 22 3PX -0.23261 0.29288 0.27536 -0.05202 0.21707 23 3PY 0.59827 1.22767 0.35423 -0.76315 -0.29037 24 3PZ 0.05862 0.09029 -0.74088 -0.00457 0.00145 25 4XX 0.11768 0.09999 0.03429 0.01606 0.05284 26 4YY 0.08102 -0.00627 -0.04912 -0.00202 -0.09165 27 4ZZ -0.20805 -0.13957 -0.06756 0.00058 0.10086 28 4XY -0.10042 -0.04909 0.14281 -0.10134 0.05395 29 4XZ 0.19277 0.17004 -0.03269 -0.07143 -0.05210 30 4YZ -0.03207 0.02896 -0.13378 -0.11158 0.14209 31 3 C 1S -0.03786 -0.00225 -0.07569 -0.00671 0.00875 32 2S -0.55869 -0.16058 -0.82055 -0.09217 -0.08756 33 2PX -0.03009 -0.01861 -0.06130 0.02519 0.05373 34 2PY 0.01331 -0.00462 0.03519 -0.10083 -0.00148 35 2PZ 0.05011 0.10232 0.08836 -0.02782 0.06096 36 3S 2.69987 1.97883 2.80763 0.32299 0.15650 37 3PX 0.23267 -0.29291 0.27545 -0.05203 0.21709 38 3PY 0.59822 1.22759 -0.35408 0.76339 0.29054 39 3PZ -0.05864 -0.09023 -0.74078 -0.00447 0.00156 40 4XX -0.11768 -0.10001 0.03427 0.01605 0.05284 41 4YY -0.08103 0.00627 -0.04912 -0.00202 -0.09166 42 4ZZ 0.20806 0.13959 -0.06754 0.00059 0.10087 43 4XY -0.10043 -0.04906 -0.14280 0.10134 -0.05394 44 4XZ -0.19276 -0.17002 -0.03269 -0.07144 -0.05210 45 4YZ -0.03207 0.02894 0.13380 0.11161 -0.14206 46 4 C 1S 0.01512 0.02557 -0.00458 -0.00741 0.01025 47 2S 0.29053 0.51573 -0.02660 -0.06344 0.10076 48 2PX 0.03203 -0.01966 0.04091 0.08802 0.02879 49 2PY 0.01188 0.02406 -0.04874 0.06999 -0.04394 50 2PZ -0.07234 -0.11104 0.08024 0.09063 -0.05380 51 3S -1.75995 -3.05702 -0.25847 0.01835 -0.39694 52 3PX 0.37902 0.94064 -0.08020 0.05014 -0.07522 53 3PY -0.14375 -1.48856 0.21598 -0.29429 0.08650 54 3PZ 1.21713 1.84702 0.09890 0.15570 0.17574 55 4XX 0.13581 0.03518 -0.10331 0.11068 0.06008 56 4YY 0.01987 0.00821 0.03731 -0.09610 0.13895 57 4ZZ -0.15316 -0.06415 0.04281 -0.01865 -0.20320 58 4XY 0.07092 0.09312 0.05327 -0.06198 -0.02251 59 4XZ 0.15957 0.10424 0.09803 0.20888 0.03099 60 4YZ 0.02178 0.00788 -0.14321 0.02298 0.01228 61 5 H 1S 0.05848 0.28603 -0.08722 -0.18702 0.06387 62 2S 0.25989 0.65744 0.07718 -0.06480 0.03376 63 6 H 1S -0.05847 -0.28600 -0.08727 -0.18708 0.06384 64 2S -0.25987 -0.65743 0.07708 -0.06492 0.03369 65 7 C 1S -0.02904 0.01223 0.04928 0.02590 0.02307 66 2S -0.18116 0.37947 0.63654 0.26979 0.12314 67 2PX 0.05050 -0.15996 -0.00294 -0.01478 -0.00167 68 2PY -0.12514 -0.00083 0.07969 -0.06465 0.09287 69 2PZ 0.02915 0.10133 0.04747 0.03402 0.01955 70 3S 0.25796 -1.40273 -2.15204 -1.05413 -0.86082 71 3PX -0.63081 -0.05097 -0.04986 -0.26750 0.01894 72 3PY 1.41028 0.36361 -0.94323 -0.24973 -0.67219 73 3PZ -0.48335 -0.18912 -0.44995 -0.20250 0.07676 74 4XX -0.13981 0.20837 -0.12562 0.00391 0.05179 75 4YY 0.00282 0.01065 0.02823 -0.03239 0.00603 76 4ZZ 0.06449 -0.26002 0.11515 0.08830 -0.00694 77 4XY 0.13145 0.00656 0.11834 -0.12702 -0.26547 78 4XZ 0.14268 -0.02769 -0.00252 -0.17503 -0.15380 79 4YZ 0.09087 -0.08464 -0.18766 0.09286 0.05872 80 8 H 1S -0.35038 0.11335 0.19973 0.16732 0.21295 81 2S -0.69417 0.00036 0.30449 0.14986 0.31999 82 9 C 1S 0.02904 -0.01224 0.04928 0.02590 0.02307 83 2S 0.18123 -0.37955 0.63651 0.26982 0.12316 84 2PX -0.05051 0.15995 -0.00292 -0.01478 -0.00168 85 2PY -0.12515 -0.00083 -0.07968 0.06464 -0.09288 86 2PZ -0.02916 -0.10133 0.04746 0.03401 0.01953 87 3S -0.25817 1.40303 -2.15197 -1.05426 -0.86087 88 3PX 0.63086 0.05107 -0.04989 -0.26730 0.01913 89 3PY 1.41035 0.36352 0.94317 0.24971 0.67218 90 3PZ 0.48337 0.18922 -0.44994 -0.20236 0.07693 91 4XX 0.13981 -0.20837 -0.12565 0.00389 0.05178 92 4YY -0.00282 -0.01065 0.02823 -0.03239 0.00601 93 4ZZ -0.06448 0.25999 0.11519 0.08834 -0.00691 94 4XY 0.13144 0.00654 -0.11834 0.12702 0.26546 95 4XZ -0.14269 0.02771 -0.00249 -0.17502 -0.15379 96 4YZ 0.09091 -0.08467 0.18763 -0.09285 -0.05870 97 10 H 1S 0.35040 -0.11337 0.19970 0.16734 0.21297 98 2S 0.69423 -0.00038 0.30445 0.14992 0.32006 99 11 H 1S -0.09978 0.08271 -0.46145 0.09861 0.14119 100 2S -0.05920 0.25334 -0.44936 0.35977 0.09592 101 12 H 1S 0.09974 -0.08268 -0.46146 0.09859 0.14117 102 2S 0.05915 -0.25334 -0.44941 0.35971 0.09589 103 13 O 1S -0.00748 -0.01322 -0.00506 -0.04326 0.03281 104 2S -0.07651 -0.23129 -0.04801 -0.52482 0.54129 105 2PX -0.07032 0.01718 0.09561 0.01542 0.04335 106 2PY 0.03311 0.04959 -0.09400 -0.01463 -0.17542 107 2PZ -0.09633 0.06520 0.12558 0.05497 0.02421 108 3S 0.33372 0.69209 0.31004 1.86358 -1.65172 109 3PX 0.43810 -0.18249 -0.71711 -0.23603 -0.59164 110 3PY -0.34081 -0.17942 0.43430 -0.37309 0.95632 111 3PZ 0.33349 -0.07398 -0.57139 -0.24027 -0.46046 112 4XX 0.17534 -0.22725 -0.01340 -0.11512 0.11270 113 4YY -0.21379 -0.06354 -0.08747 -0.29618 0.15608 114 4ZZ -0.04478 0.12447 0.05978 0.03373 0.11198 115 4XY 0.06179 -0.14545 0.01010 -0.05923 -0.10064 116 4XZ 0.04708 0.06962 -0.04769 -0.23551 0.09719 117 4YZ -0.19949 0.26932 -0.08759 0.01320 -0.09880 118 14 C 1S 0.00000 0.00000 -0.04334 0.01432 -0.05711 119 2S -0.00001 0.00004 -0.43875 0.31467 -0.74146 120 2PX 0.00000 0.00000 -0.00693 -0.00173 -0.06928 121 2PY -0.18003 -0.02299 0.00001 0.00000 0.00000 122 2PZ -0.00001 0.00001 -0.09973 -0.02445 -0.13085 123 3S 0.00007 -0.00018 2.04964 -1.09777 3.44672 124 3PX 0.00000 0.00003 -0.38460 0.25973 -0.59628 125 3PY -0.49189 -0.06278 0.00003 -0.00002 0.00001 126 3PZ -0.00002 0.00000 -0.08473 0.52898 -0.47013 127 4XX -0.00001 0.00001 0.01573 -0.03707 -0.09959 128 4YY 0.00001 -0.00001 0.06296 -0.05463 0.29681 129 4ZZ 0.00000 0.00000 -0.05270 0.08904 -0.16084 130 4XY -0.00592 0.13819 0.00001 0.00000 0.00000 131 4XZ -0.00001 0.00001 -0.04993 -0.19050 -0.06637 132 4YZ 0.12929 -0.09194 -0.00001 0.00000 0.00001 133 15 H 1S -0.00001 0.00001 -0.19310 0.06725 -0.25838 134 2S -0.00001 0.00001 -0.11813 0.14040 -0.28792 135 16 H 1S 0.00000 0.00002 -0.19431 -0.03648 -0.19794 136 2S 0.00000 0.00003 -0.26332 -0.06465 -0.33616 137 17 O 1S 0.00747 0.01322 -0.00506 -0.04326 0.03281 138 2S 0.07650 0.23132 -0.04801 -0.52477 0.54135 139 2PX 0.07033 -0.01719 0.09561 0.01542 0.04336 140 2PY 0.03311 0.04957 0.09399 0.01463 0.17542 141 2PZ 0.09634 -0.06522 0.12557 0.05496 0.02420 142 3S -0.33368 -0.69220 0.31004 1.86341 -1.65192 143 3PX -0.43818 0.18262 -0.71707 -0.23600 -0.59163 144 3PY -0.34083 -0.17937 -0.43425 0.37309 -0.95632 145 3PZ -0.33354 0.07409 -0.57137 -0.24022 -0.46047 146 4XX -0.17535 0.22726 -0.01335 -0.11509 0.11274 147 4YY 0.21379 0.06355 -0.08750 -0.29616 0.15609 148 4ZZ 0.04479 -0.12446 0.05977 0.03371 0.11196 149 4XY 0.06180 -0.14545 -0.01011 0.05922 0.10062 150 4XZ -0.04707 -0.06962 -0.04770 -0.23551 0.09719 151 4YZ -0.19948 0.26931 0.08763 -0.01319 0.09881 152 18 C 1S -0.02048 -0.03142 0.03059 0.01020 -0.00485 153 2S -0.29069 -0.42221 0.30375 0.15964 -0.04427 154 2PX 0.01830 -0.02361 -0.06186 0.07384 -0.02487 155 2PY -0.02942 -0.03942 0.00744 0.01731 -0.09676 156 2PZ 0.00127 0.05412 -0.00345 0.08695 0.00204 157 3S 1.54232 2.26486 -1.39772 -0.41059 0.24075 158 3PX 0.37127 0.65608 -0.30151 -0.21527 -0.04469 159 3PY -0.19772 -0.44151 -0.48147 0.07884 0.26599 160 3PZ -0.00144 -0.22035 -0.12836 -0.25964 0.06362 161 4XX -0.02462 0.01179 -0.11019 -0.10369 -0.00136 162 4YY 0.01562 0.01787 0.03408 0.14716 -0.09816 163 4ZZ 0.01159 -0.05226 0.10572 -0.03444 0.09445 164 4XY 0.01466 0.04920 -0.18818 0.17655 0.10387 165 4XZ 0.03624 0.05473 0.07726 -0.21763 -0.05829 166 4YZ 0.09337 0.04906 0.04041 0.08382 0.20326 167 19 H 1S -0.01200 0.03065 0.10061 0.04130 -0.07709 168 2S -0.05035 0.04636 0.15694 0.01850 -0.04762 169 20 H 1S -0.14655 -0.18595 0.14254 0.06195 0.03255 170 2S -0.10552 -0.26024 0.06748 -0.12807 -0.06756 171 21 C 1S 0.02048 0.03142 0.03058 0.01019 -0.00486 172 2S 0.29069 0.42215 0.30362 0.15945 -0.04445 173 2PX -0.01831 0.02360 -0.06186 0.07381 -0.02489 174 2PY -0.02942 -0.03943 -0.00744 -0.01730 0.09677 175 2PZ -0.00126 -0.05413 -0.00347 0.08694 0.00204 176 3S -1.54234 -2.26470 -1.39728 -0.41011 0.24130 177 3PX -0.37128 -0.65604 -0.30153 -0.21522 -0.04462 178 3PY -0.19768 -0.44148 0.48150 -0.07871 -0.26586 179 3PZ 0.00144 0.22042 -0.12821 -0.25970 0.06354 180 4XX 0.02462 -0.01177 -0.11019 -0.10372 -0.00138 181 4YY -0.01562 -0.01787 0.03406 0.14717 -0.09815 182 4ZZ -0.01159 0.05224 0.10572 -0.03444 0.09446 183 4XY 0.01468 0.04921 0.18818 -0.17655 -0.10389 184 4XZ -0.03624 -0.05473 0.07726 -0.21766 -0.05832 185 4YZ 0.09336 0.04908 -0.04041 -0.08382 -0.20327 186 22 H 1S 0.14655 0.18595 0.14252 0.06188 0.03248 187 2S 0.10550 0.26026 0.06750 -0.12811 -0.06762 188 23 H 1S 0.01200 -0.03067 0.10055 0.04125 -0.07712 189 2S 0.05036 -0.04637 0.15687 0.01851 -0.04762 131 132 133 134 135 V V V V V Eigenvalues -- 1.75631 1.76378 1.78708 1.85416 1.86719 1 1 C 1S 0.02314 0.00055 0.00813 0.01856 0.00394 2 2S 0.23319 0.09236 0.10268 0.02210 0.02773 3 2PX -0.01442 -0.03948 0.08589 0.05059 0.01018 4 2PY 0.00975 -0.01922 -0.12567 0.09451 0.06229 5 2PZ 0.03794 -0.10124 0.08793 0.05179 -0.02815 6 3S -2.08574 0.17897 -0.44217 -1.29611 -0.18177 7 3PX 0.46437 -0.20688 0.06420 0.30958 -0.15438 8 3PY 0.17690 -0.17236 0.26265 0.47875 -0.26525 9 3PZ 1.35444 -0.33094 0.34107 0.63405 -0.08142 10 4XX -0.06182 0.09336 0.05612 0.08965 0.02749 11 4YY -0.00639 -0.09520 -0.08863 -0.12901 0.08316 12 4ZZ 0.03641 -0.01076 0.05456 0.00354 -0.12657 13 4XY 0.02837 -0.09482 0.12425 -0.02655 -0.02734 14 4XZ 0.03803 -0.08380 0.16828 0.11310 -0.08685 15 4YZ -0.02119 -0.16546 0.00877 0.02589 0.02101 16 2 C 1S -0.02972 0.00781 -0.01408 -0.00015 -0.00119 17 2S -0.49131 0.38125 -0.11954 0.18728 0.08860 18 2PX 0.06473 -0.11722 -0.10730 0.03814 -0.06732 19 2PY 0.11774 -0.14510 0.01730 -0.06750 -0.10978 20 2PZ 0.13181 -0.15679 -0.05681 -0.06585 0.02063 21 3S 1.23815 -0.87742 0.62290 0.33509 -0.12005 22 3PX 0.67250 0.28793 0.13566 -0.22854 0.36271 23 3PY -0.75704 0.94436 -0.56900 -0.53538 0.30341 24 3PZ 0.69038 0.04916 0.28699 0.69401 0.00440 25 4XX -0.12816 0.01270 0.00671 0.29620 0.04157 26 4YY -0.03013 -0.04425 0.02552 -0.16232 -0.07595 27 4ZZ 0.10925 0.01973 -0.01646 -0.14600 0.07401 28 4XY -0.09090 -0.16793 -0.10861 0.06693 -0.12181 29 4XZ 0.04319 -0.09486 -0.09471 -0.16235 -0.08252 30 4YZ -0.05103 -0.05796 -0.17805 -0.40537 0.12632 31 3 C 1S 0.02972 0.00779 -0.01409 0.00015 -0.00119 32 2S 0.49147 0.38096 -0.11957 -0.18728 0.08862 33 2PX -0.06480 -0.11720 -0.10729 -0.03814 -0.06731 34 2PY 0.11783 0.14503 -0.01730 -0.06749 0.10979 35 2PZ -0.13189 -0.15671 -0.05680 0.06586 0.02061 36 3S -1.23846 -0.87686 0.62302 -0.33511 -0.12004 37 3PX -0.67225 0.28837 0.13569 0.22860 0.36270 38 3PY -0.75757 -0.94406 0.56905 -0.53539 -0.30332 39 3PZ -0.69044 0.04948 0.28704 -0.69404 0.00456 40 4XX 0.12817 0.01259 0.00671 -0.29620 0.04161 41 4YY 0.03010 -0.04424 0.02550 0.16232 -0.07598 42 4ZZ -0.10923 0.01979 -0.01645 0.14602 0.07398 43 4XY -0.09082 0.16800 0.10861 0.06694 0.12181 44 4XZ -0.04328 -0.09482 -0.09472 0.16237 -0.08253 45 4YZ -0.05098 0.05795 0.17807 -0.40539 -0.12625 46 4 C 1S -0.02313 0.00056 0.00813 -0.01856 0.00394 47 2S -0.23314 0.09245 0.10271 -0.02214 0.02772 48 2PX 0.01442 -0.03949 0.08590 -0.05058 0.01019 49 2PY 0.00976 0.01922 0.12567 0.09449 -0.06231 50 2PZ -0.03798 -0.10121 0.08794 -0.05177 -0.02813 51 3S 2.08584 0.17809 -0.44241 1.29614 -0.18196 52 3PX -0.46455 -0.20672 0.06423 -0.30961 -0.15435 53 3PY 0.17702 0.17239 -0.26271 0.47878 0.26522 54 3PZ -1.35461 -0.33035 0.34117 -0.63404 -0.08133 55 4XX 0.06192 0.09332 0.05612 -0.08967 0.02750 56 4YY 0.00633 -0.09521 -0.08863 0.12906 0.08313 57 4ZZ -0.03645 -0.01073 0.05456 -0.00357 -0.12656 58 4XY 0.02841 0.09480 -0.12425 -0.02654 0.02734 59 4XZ -0.03801 -0.08379 0.16829 -0.11305 -0.08684 60 4YZ -0.02110 0.16547 -0.00877 0.02587 -0.02101 61 5 H 1S -0.11272 0.25240 -0.19337 -0.13844 0.13866 62 2S -0.30657 0.10052 -0.09241 -0.21650 0.10186 63 6 H 1S 0.11283 0.25236 -0.19338 0.13842 0.13864 64 2S 0.30665 0.10041 -0.09243 0.21651 0.10184 65 7 C 1S 0.03251 -0.00295 0.00619 -0.00556 0.01966 66 2S 0.39631 -0.05807 0.03062 -0.00270 0.30437 67 2PX -0.11020 -0.08013 0.05363 -0.03878 0.14783 68 2PY 0.03934 0.08314 0.00267 0.01452 0.04907 69 2PZ -0.07957 -0.02636 -0.02068 -0.02326 0.19094 70 3S -1.19316 -0.35780 0.21278 0.21491 -0.37977 71 3PX 1.18276 0.00125 0.10583 0.34626 -0.06290 72 3PY 0.01679 -0.53691 0.20167 -0.00248 -0.08750 73 3PZ 0.68765 0.23845 -0.02570 0.47498 -0.14231 74 4XX -0.02886 0.06335 0.00688 0.00792 -0.11115 75 4YY -0.00481 -0.02790 0.02218 -0.01082 0.14219 76 4ZZ 0.06598 -0.02805 -0.01868 -0.00018 -0.04262 77 4XY 0.05469 -0.16191 0.04371 0.00002 0.22627 78 4XZ 0.00746 -0.09875 0.07658 0.00100 -0.25861 79 4YZ -0.11177 -0.00540 -0.05145 -0.02856 0.22513 80 8 H 1S 0.23009 0.11857 -0.10838 0.05023 0.28300 81 2S 0.51007 0.31324 -0.03109 0.18234 -0.07297 82 9 C 1S -0.03250 -0.00293 0.00619 0.00556 0.01966 83 2S -0.39622 -0.05782 0.03064 0.00274 0.30441 84 2PX 0.11015 -0.08020 0.05362 0.03882 0.14781 85 2PY 0.03926 -0.08315 -0.00268 0.01451 -0.04910 86 2PZ 0.07957 -0.02641 -0.02068 0.02329 0.19094 87 3S 1.19252 -0.35858 0.21273 -0.21497 -0.37988 88 3PX -1.18274 0.00190 0.10595 -0.34626 -0.06278 89 3PY 0.01736 0.53680 -0.20163 -0.00244 0.08742 90 3PZ -0.68755 0.23882 -0.02564 -0.47498 -0.14221 91 4XX 0.02888 0.06333 0.00688 -0.00793 -0.11115 92 4YY 0.00482 -0.02791 0.02218 0.01085 0.14220 93 4ZZ -0.06601 -0.02801 -0.01867 0.00017 -0.04263 94 4XY 0.05482 0.16187 -0.04371 -0.00002 -0.22624 95 4XZ -0.00755 -0.09874 0.07658 -0.00106 -0.25862 96 4YZ -0.11180 0.00546 0.05146 -0.02862 -0.22510 97 10 H 1S -0.22994 0.11869 -0.10836 -0.05017 0.28301 98 2S -0.50977 0.31349 -0.03103 -0.18233 -0.07293 99 11 H 1S -0.08181 -0.07599 0.05818 -0.17928 0.02818 100 2S -0.14090 -0.26690 0.14007 -0.17156 -0.11303 101 12 H 1S 0.08174 -0.07601 0.05817 0.17930 0.02814 102 2S 0.14074 -0.26694 0.14007 0.17154 -0.11306 103 13 O 1S 0.01105 -0.00111 0.03605 0.00672 0.00859 104 2S 0.23865 0.03349 0.53956 0.07436 0.24022 105 2PX -0.00678 -0.01052 0.00138 0.00231 -0.05472 106 2PY -0.00697 -0.06521 0.00123 0.01639 -0.05543 107 2PZ -0.02878 0.02568 -0.02701 -0.00785 0.02030 108 3S -0.80386 -0.00442 -1.80072 -0.40811 -0.60430 109 3PX 0.11690 -0.18241 -0.03963 0.09195 0.15271 110 3PY 0.07818 0.22697 0.45828 0.02650 0.21684 111 3PZ 0.11115 -0.21340 0.00722 0.06001 -0.06270 112 4XX 0.10475 -0.02634 0.10930 -0.02259 -0.00573 113 4YY 0.06242 -0.07190 0.28630 0.05908 0.10191 114 4ZZ -0.01734 0.11653 -0.05054 0.00993 0.05560 115 4XY 0.05999 -0.10455 0.12064 0.00143 0.00924 116 4XZ 0.00354 0.02993 0.18241 0.01221 -0.09893 117 4YZ -0.04485 -0.04029 -0.08410 0.02132 0.13399 118 14 C 1S 0.00000 0.00626 -0.04571 0.00000 -0.03386 119 2S -0.00003 0.07882 -0.69064 -0.00004 -0.32409 120 2PX -0.00002 -0.05936 0.05877 0.00001 0.07136 121 2PY 0.03811 -0.00001 0.00000 0.00961 0.00000 122 2PZ -0.00003 -0.05753 -0.01960 0.00000 0.00127 123 3S 0.00032 0.17917 2.29771 0.00015 1.07564 124 3PX -0.00004 0.09026 -0.55993 -0.00008 -0.67948 125 3PY 0.02989 0.00000 0.00001 0.01261 0.00001 126 3PZ 0.00000 0.01053 -0.60059 0.00000 0.04256 127 4XX -0.00004 -0.14177 0.13101 0.00003 0.26169 128 4YY 0.00008 0.24503 0.02657 -0.00004 -0.44384 129 4ZZ -0.00004 -0.09516 -0.13735 0.00001 0.21979 130 4XY 0.03016 -0.00001 0.00000 0.01174 -0.00001 131 4XZ -0.00006 -0.17241 0.17320 0.00002 0.22756 132 4YZ 0.00423 0.00000 0.00001 -0.04275 -0.00002 133 15 H 1S -0.00002 -0.00037 -0.22870 -0.00001 -0.09200 134 2S -0.00002 -0.05690 -0.16397 0.00001 0.16191 135 16 H 1S -0.00002 0.01038 -0.04115 -0.00003 -0.30860 136 2S -0.00004 0.02160 -0.11725 -0.00002 -0.14911 137 17 O 1S -0.01105 -0.00110 0.03605 -0.00671 0.00859 138 2S -0.23858 0.03363 0.53958 -0.07428 0.24025 139 2PX 0.00678 -0.01053 0.00139 -0.00232 -0.05472 140 2PY -0.00691 0.06522 -0.00123 0.01640 0.05542 141 2PZ 0.02881 0.02567 -0.02701 0.00785 0.02030 142 3S 0.80376 -0.00485 -1.80081 0.40789 -0.60441 143 3PX -0.11714 -0.18233 -0.03964 -0.09191 0.15274 144 3PY 0.07791 -0.22699 -0.45829 0.02643 -0.21683 145 3PZ -0.11138 -0.21334 0.00721 -0.06002 -0.06269 146 4XX -0.10474 -0.02627 0.10930 0.02261 -0.00575 147 4YY -0.06246 -0.07189 0.28632 -0.05905 0.10196 148 4ZZ 0.01741 0.11653 -0.05055 -0.00993 0.05559 149 4XY 0.06006 0.10452 -0.12065 0.00143 -0.00925 150 4XZ -0.00354 0.02996 0.18240 -0.01222 -0.09893 151 4YZ -0.04481 0.04031 0.08412 0.02130 -0.13402 152 18 C 1S -0.11940 -0.00965 0.00649 -0.01894 -0.00251 153 2S -1.51805 -0.23621 -0.00929 0.03057 -0.15025 154 2PX -0.17281 0.03724 0.06625 -0.00083 -0.01746 155 2PY -0.05912 0.20207 0.11780 -0.03575 0.06358 156 2PZ -0.03794 0.02760 0.04986 0.13606 0.02511 157 3S 4.86266 0.67821 -0.12431 0.12225 0.38863 158 3PX 0.42851 0.14587 -0.11825 0.61163 0.03833 159 3PY -0.99717 -0.28090 -0.03245 0.16156 -0.02125 160 3PZ 0.13988 0.18749 -0.19227 -1.32482 0.13207 161 4XX 0.02547 -0.05666 -0.14062 -0.19514 -0.02339 162 4YY 0.03284 0.16127 0.28464 0.04729 0.08092 163 4ZZ -0.11583 -0.08547 -0.14121 0.12637 -0.03639 164 4XY 0.13666 -0.36198 0.06093 -0.00754 -0.13159 165 4XZ -0.16468 0.08258 -0.21281 -0.21271 -0.05604 166 4YZ -0.01520 -0.21411 -0.06990 0.25422 0.03422 167 19 H 1S -0.43950 -0.06672 0.04339 0.16857 -0.10098 168 2S -0.20373 -0.02893 -0.00371 0.32003 -0.01241 169 20 H 1S -0.37077 -0.02236 -0.00457 -0.34082 0.02867 170 2S -0.29018 -0.01848 -0.03808 -0.43366 -0.00625 171 21 C 1S 0.11940 -0.00972 0.00648 0.01894 -0.00252 172 2S 1.51796 -0.23706 -0.00938 -0.03058 -0.15032 173 2PX 0.17284 0.03715 0.06623 0.00083 -0.01746 174 2PY -0.05924 -0.20205 -0.11779 -0.03576 -0.06357 175 2PZ 0.03797 0.02757 0.04987 -0.13605 0.02513 176 3S -4.86237 0.68100 -0.12400 -0.12220 0.38892 177 3PX -0.42852 0.14608 -0.11820 -0.61162 0.03849 178 3PY -0.99699 0.28148 0.03252 0.16157 0.02127 179 3PZ -0.13976 0.18772 -0.19232 1.32486 0.13184 180 4XX -0.02552 -0.05659 -0.14064 0.19512 -0.02341 181 4YY -0.03272 0.16127 0.28465 -0.04725 0.08093 182 4ZZ 0.11577 -0.08557 -0.14121 -0.12640 -0.03638 183 4XY 0.13685 0.36190 -0.06093 -0.00757 0.13158 184 4XZ 0.16469 0.08250 -0.21283 0.21267 -0.05609 185 4YZ -0.01513 0.21415 0.06989 0.25414 -0.03426 186 22 H 1S 0.37079 -0.02254 -0.00460 0.34085 0.02859 187 2S 0.29017 -0.01858 -0.03812 0.43366 -0.00634 188 23 H 1S 0.43947 -0.06698 0.04337 -0.16858 -0.10097 189 2S 0.20372 -0.02908 -0.00370 -0.32005 -0.01237 136 137 138 139 140 V V V V V Eigenvalues -- 1.89052 1.90424 1.93703 1.97109 1.98520 1 1 C 1S 0.00030 0.00748 0.00069 -0.00313 0.00182 2 2S 0.01058 0.26886 -0.03610 -0.15768 0.01282 3 2PX -0.01740 0.00394 -0.00684 -0.02028 -0.00945 4 2PY 0.06902 -0.06847 0.05580 0.12074 0.20180 5 2PZ -0.01007 -0.04638 0.00113 0.00863 -0.04273 6 3S -0.21959 -0.46245 -0.02360 0.36826 -0.05184 7 3PX 0.11758 0.10748 0.15327 0.04168 0.21004 8 3PY -0.07622 0.04160 0.05993 -0.08925 -0.44128 9 3PZ 0.09543 0.23133 0.16583 -0.01573 0.57830 10 4XX -0.05515 0.19072 0.00220 0.01229 -0.07486 11 4YY -0.00531 -0.18455 -0.02679 0.19346 -0.05121 12 4ZZ 0.08178 0.06944 0.02610 -0.19992 0.14483 13 4XY 0.05966 0.10854 -0.00277 0.05782 0.08907 14 4XZ -0.05565 -0.19283 0.02371 -0.04209 0.08975 15 4YZ 0.05768 0.11999 0.03367 0.21505 0.16163 16 2 C 1S -0.00551 -0.00197 -0.00839 0.00255 -0.03294 17 2S -0.08165 0.11455 -0.05062 0.27233 -0.52047 18 2PX 0.04035 -0.02905 0.01704 0.01377 -0.00721 19 2PY 0.08814 -0.01548 0.02841 -0.12652 0.12699 20 2PZ -0.01140 0.05068 0.00610 0.12309 0.05435 21 3S 0.14594 0.07992 0.38947 -0.42042 1.69005 22 3PX -0.10214 0.11235 -0.12857 0.00630 0.09512 23 3PY -0.20495 -0.23551 -0.07057 0.07195 0.29704 24 3PZ 0.24442 0.21142 -0.09586 -0.25878 -0.09168 25 4XX 0.00308 0.13785 -0.04603 -0.02534 -0.08065 26 4YY 0.15921 0.01409 0.10206 0.03210 0.41067 27 4ZZ -0.15405 -0.09287 -0.05848 0.04164 -0.27217 28 4XY 0.02638 -0.03311 -0.00645 -0.17032 0.14401 29 4XZ 0.02972 -0.23842 -0.03453 -0.04935 -0.06350 30 4YZ 0.00678 0.00945 -0.04580 0.27079 -0.15020 31 3 C 1S 0.00551 -0.00197 0.00839 0.00254 0.03294 32 2S 0.08166 0.11455 0.05063 0.27225 0.52050 33 2PX -0.04034 -0.02905 -0.01704 0.01378 0.00723 34 2PY 0.08814 0.01547 0.02841 0.12650 0.12701 35 2PZ 0.01141 0.05069 -0.00610 0.12311 -0.05432 36 3S -0.14594 0.07987 -0.38950 -0.42018 -1.69004 37 3PX 0.10212 0.11236 0.12855 0.00625 -0.09527 38 3PY -0.20495 0.23550 -0.07060 -0.07197 0.29707 39 3PZ -0.24444 0.21134 0.09584 -0.25882 0.09161 40 4XX -0.00308 0.13782 0.04604 -0.02532 0.08070 41 4YY -0.15921 0.01410 -0.10206 0.03214 -0.41070 42 4ZZ 0.15405 -0.09284 0.05848 0.04159 0.27216 43 4XY 0.02638 0.03312 -0.00645 0.17027 0.14400 44 4XZ -0.02971 -0.23840 0.03455 -0.04935 0.06353 45 4YZ 0.00677 -0.00949 -0.04580 -0.27077 -0.15021 46 4 C 1S -0.00030 0.00748 -0.00069 -0.00313 -0.00182 47 2S -0.01058 0.26886 0.03608 -0.15764 -0.01285 48 2PX 0.01741 0.00394 0.00684 -0.02028 0.00944 49 2PY 0.06902 0.06849 0.05580 -0.12076 0.20179 50 2PZ 0.01007 -0.04638 -0.00112 0.00860 0.04274 51 3S 0.21960 -0.46236 0.02364 0.36815 0.05193 52 3PX -0.11758 0.10747 -0.15327 0.04173 -0.20999 53 3PY -0.07622 -0.04161 0.05994 0.08925 -0.44129 54 3PZ -0.09543 0.23128 -0.16585 -0.01560 -0.57830 55 4XX 0.05515 0.19071 -0.00221 0.01227 0.07485 56 4YY 0.00532 -0.18453 0.02680 0.19347 0.05124 57 4ZZ -0.08180 0.06943 -0.02611 -0.19991 -0.14486 58 4XY 0.05965 -0.10854 -0.00276 -0.05783 0.08906 59 4XZ 0.05565 -0.19285 -0.02371 -0.04210 -0.08979 60 4YZ 0.05767 -0.11998 0.03367 -0.21505 0.16161 61 5 H 1S -0.04693 -0.06441 -0.09343 -0.09417 -0.23741 62 2S 0.01066 -0.00728 -0.05302 -0.00716 -0.03969 63 6 H 1S 0.04692 -0.06440 0.09344 -0.09420 0.23740 64 2S -0.01066 -0.00727 0.05302 -0.00719 0.03967 65 7 C 1S -0.00348 0.00071 0.00492 -0.00402 0.01353 66 2S -0.07539 0.25203 -0.11732 0.15274 0.24552 67 2PX -0.01255 -0.01378 -0.07999 -0.03129 -0.04035 68 2PY 0.18463 -0.00982 0.04700 -0.14474 -0.01658 69 2PZ -0.01183 0.00931 -0.05698 -0.04762 0.03075 70 3S -0.41302 -0.23488 0.03656 0.15386 -0.15950 71 3PX 0.33796 -0.07289 0.07323 -0.11647 0.42715 72 3PY 0.94849 0.07336 -0.17316 0.47525 -0.66356 73 3PZ -0.26493 -0.16767 0.02719 -0.25852 0.14448 74 4XX 0.03675 -0.11240 0.03645 -0.03029 -0.05144 75 4YY -0.06211 -0.01231 -0.08679 -0.14438 0.02653 76 4ZZ 0.02046 0.10243 0.01315 0.19489 0.01991 77 4XY -0.26802 -0.03951 -0.05308 -0.05522 0.12657 78 4XZ 0.17931 -0.05321 0.11666 0.13486 -0.05970 79 4YZ -0.04243 -0.17484 0.00059 -0.28988 -0.05726 80 8 H 1S -0.30669 -0.15513 0.00008 -0.37410 0.21714 81 2S -0.23956 0.01156 0.04302 -0.15634 0.20556 82 9 C 1S 0.00348 0.00070 -0.00492 -0.00402 -0.01353 83 2S 0.07543 0.25201 0.11733 0.15274 -0.24551 84 2PX 0.01255 -0.01377 0.08000 -0.03129 0.04036 85 2PY 0.18465 0.00983 0.04700 0.14475 -0.01660 86 2PZ 0.01185 0.00932 0.05698 -0.04762 -0.03076 87 3S 0.41301 -0.23479 -0.03654 0.15408 0.15958 88 3PX -0.33792 -0.07298 -0.07324 -0.11634 -0.42719 89 3PY 0.94845 -0.07333 -0.17318 -0.47500 -0.66362 90 3PZ 0.26495 -0.16776 -0.02721 -0.25842 -0.14453 91 4XX -0.03675 -0.11240 -0.03645 -0.03029 0.05139 92 4YY 0.06211 -0.01231 0.08679 -0.14438 -0.02650 93 4ZZ -0.02045 0.10244 -0.01314 0.19489 -0.01990 94 4XY -0.26801 0.03952 -0.05306 0.05520 0.12662 95 4XZ -0.17932 -0.05321 -0.11666 0.13487 0.05970 96 4YZ -0.04246 0.17482 0.00061 0.28987 -0.05717 97 10 H 1S 0.30671 -0.15515 -0.00009 -0.37406 -0.21726 98 2S 0.23955 0.01152 -0.04303 -0.15626 -0.20556 99 11 H 1S 0.09036 0.01119 0.10166 0.09010 0.59771 100 2S -0.10346 0.10290 -0.02381 -0.00310 0.13163 101 12 H 1S -0.09035 0.01119 -0.10165 0.09016 -0.59767 102 2S 0.10347 0.10289 0.02380 -0.00308 -0.13161 103 13 O 1S 0.01892 -0.00808 -0.02563 -0.00950 0.00044 104 2S 0.03456 0.07619 0.16513 -0.07348 0.03161 105 2PX 0.00783 -0.02305 0.19907 0.00812 -0.03795 106 2PY 0.21119 -0.02342 -0.23276 0.02870 -0.02759 107 2PZ -0.05692 -0.04401 0.16135 -0.01305 -0.00366 108 3S -0.43418 -0.03197 0.04645 0.33576 -0.08620 109 3PX 0.04879 -0.11773 -0.25674 -0.04660 -0.01727 110 3PY -0.30368 0.02344 0.21485 -0.22836 0.15574 111 3PZ 0.18530 0.02059 -0.19886 0.04564 -0.03204 112 4XX -0.08911 -0.05327 0.07996 0.00593 0.02557 113 4YY 0.44910 0.01494 -0.18455 -0.01272 -0.09231 114 4ZZ -0.25660 0.04358 0.08519 -0.05367 0.05793 115 4XY 0.25098 0.05008 0.17942 0.03903 -0.10182 116 4XZ -0.17804 -0.05473 -0.08292 -0.05676 0.07637 117 4YZ 0.11420 -0.04834 0.14699 0.04457 -0.08082 118 14 C 1S 0.00000 -0.01574 0.00000 -0.00536 0.00000 119 2S -0.00001 -0.14256 0.00000 0.08544 0.00003 120 2PX 0.00000 -0.00063 0.00000 -0.06925 -0.00001 121 2PY 0.03102 0.00001 0.35133 0.00000 -0.03413 122 2PZ 0.00000 -0.00915 0.00001 0.02612 0.00000 123 3S 0.00004 0.49579 0.00000 -0.22137 -0.00008 124 3PX -0.00002 0.03389 0.00000 0.18258 0.00005 125 3PY 0.14617 0.00000 -0.26274 -0.00001 0.07191 126 3PZ 0.00001 -0.16087 0.00000 0.12058 0.00002 127 4XX 0.00001 0.02384 0.00001 -0.16801 -0.00002 128 4YY -0.00001 -0.04632 -0.00003 0.00754 -0.00001 129 4ZZ 0.00000 0.02674 0.00002 0.14068 0.00002 130 4XY -0.05413 0.00001 0.55426 0.00000 -0.09341 131 4XZ 0.00000 -0.03370 0.00001 -0.09729 -0.00002 132 4YZ -0.06918 0.00000 0.45060 0.00000 -0.10983 133 15 H 1S 0.00000 -0.11101 0.00000 0.07158 0.00000 134 2S 0.00000 -0.09804 0.00000 -0.06348 -0.00001 135 16 H 1S -0.00001 -0.02465 0.00000 -0.09215 -0.00001 136 2S -0.00001 -0.01435 0.00000 -0.01807 0.00001 137 17 O 1S -0.01892 -0.00808 0.02563 -0.00950 -0.00045 138 2S -0.03455 0.07618 -0.16513 -0.07346 -0.03161 139 2PX -0.00782 -0.02305 -0.19908 0.00812 0.03792 140 2PY 0.21119 0.02342 -0.23274 -0.02868 -0.02758 141 2PZ 0.05693 -0.04401 -0.16136 -0.01305 0.00363 142 3S 0.43412 -0.03191 -0.04645 0.33566 0.08631 143 3PX -0.04880 -0.11773 0.25674 -0.04660 0.01729 144 3PY -0.30369 -0.02344 0.21484 0.22830 0.15578 145 3PZ -0.18531 0.02059 0.19887 0.04566 0.03210 146 4XX 0.08913 -0.05326 -0.07995 0.00595 -0.02557 147 4YY -0.44911 0.01493 0.18454 -0.01274 0.09232 148 4ZZ 0.25660 0.04359 -0.08518 -0.05366 -0.05795 149 4XY 0.25096 -0.05007 0.17942 -0.03902 -0.10181 150 4XZ 0.17805 -0.05473 0.08292 -0.05676 -0.07643 151 4YZ 0.11415 0.04835 0.14700 -0.04455 -0.08080 152 18 C 1S -0.00959 -0.02638 0.00215 0.00671 -0.00625 153 2S -0.18989 0.13347 0.08223 -0.13196 -0.09611 154 2PX -0.06408 0.01603 0.01351 0.01043 -0.03495 155 2PY 0.02054 -0.11058 0.03156 0.10290 0.10353 156 2PZ -0.00782 -0.00986 0.01195 0.01932 0.01869 157 3S 0.43403 0.25948 -0.31079 0.07500 0.26555 158 3PX 0.40961 -0.01809 -0.05350 -0.13363 0.29548 159 3PY -0.12565 0.29051 -0.12263 -0.11638 -0.70648 160 3PZ -0.23577 -0.10270 -0.09642 0.17312 -0.28267 161 4XX 0.01400 0.19048 -0.01154 -0.09971 -0.00941 162 4YY -0.01084 -0.34642 0.00057 0.23056 -0.01937 163 4ZZ 0.00395 0.16539 0.01141 -0.12172 0.05325 164 4XY -0.10574 -0.00953 -0.06114 -0.10945 -0.23999 165 4XZ 0.05522 -0.22559 0.00637 -0.05955 0.14097 166 4YZ 0.01202 -0.17996 -0.03137 0.15589 -0.12788 167 19 H 1S 0.03980 -0.20385 0.02113 -0.07854 0.08825 168 2S 0.11519 0.02211 0.04763 -0.06920 0.22799 169 20 H 1S -0.11443 -0.26864 -0.00557 0.16579 -0.12218 170 2S -0.05124 -0.02335 0.03375 0.00791 0.03147 171 21 C 1S 0.00959 -0.02637 -0.00215 0.00671 0.00625 172 2S 0.18989 0.13351 -0.08224 -0.13201 0.09606 173 2PX 0.06408 0.01605 -0.01351 0.01040 0.03495 174 2PY 0.02053 0.11058 0.03155 -0.10291 0.10350 175 2PZ 0.00783 -0.00989 -0.01195 0.01932 -0.01871 176 3S -0.43404 0.25931 0.31077 0.07504 -0.26570 177 3PX -0.40960 -0.01821 0.05351 -0.13350 -0.29550 178 3PY -0.12562 -0.29054 -0.12261 0.11650 -0.70638 179 3PZ 0.23577 -0.10253 0.09643 0.17304 0.28266 180 4XX -0.01401 0.19048 0.01153 -0.09971 0.00937 181 4YY 0.01085 -0.34642 -0.00054 0.23054 0.01948 182 4ZZ -0.00395 0.16538 -0.01142 -0.12170 -0.05330 183 4XY -0.10575 0.00951 -0.06114 0.10952 -0.24002 184 4XZ -0.05523 -0.22556 -0.00636 -0.05951 -0.14094 185 4YZ 0.01202 0.17999 -0.03137 -0.15590 -0.12786 186 22 H 1S 0.11444 -0.26859 0.00559 0.16576 0.12222 187 2S 0.05124 -0.02328 -0.03375 0.00790 -0.03147 188 23 H 1S -0.03980 -0.20387 -0.02111 -0.07851 -0.08819 189 2S -0.11518 0.02206 -0.04763 -0.06914 -0.22799 141 142 143 144 145 V V V V V Eigenvalues -- 1.99431 2.01699 2.02783 2.02907 2.07053 1 1 C 1S -0.00880 0.01724 0.00378 -0.01278 -0.00984 2 2S -0.11830 0.06640 0.08259 -0.56844 -0.21884 3 2PX -0.04113 -0.06278 -0.01984 0.05479 0.02111 4 2PY -0.02796 -0.08313 -0.03239 0.09068 -0.02173 5 2PZ 0.00683 -0.02315 -0.01119 0.17291 0.06342 6 3S 0.24534 -0.52661 -0.16787 1.98292 0.04870 7 3PX 0.05169 0.10483 0.00472 -0.39515 -0.17955 8 3PY 0.06054 0.03418 -0.02818 -0.86899 -0.03678 9 3PZ -0.19125 0.23391 0.00275 -0.94015 -0.31400 10 4XX -0.07153 0.29046 0.08310 0.01799 -0.12728 11 4YY -0.05807 -0.10165 -0.07638 -0.11572 -0.05731 12 4ZZ 0.11247 -0.10131 0.00655 0.11438 0.17796 13 4XY -0.09970 -0.13887 -0.06241 -0.05584 -0.09696 14 4XZ -0.05224 -0.12096 -0.06476 0.06227 0.08460 15 4YZ -0.12756 -0.12914 -0.01098 0.09955 -0.30209 16 2 C 1S 0.02091 -0.01559 0.00068 -0.01101 -0.00304 17 2S -0.00837 -0.44151 -0.06050 0.21219 -0.33654 18 2PX 0.02886 0.01310 0.03164 -0.15809 -0.15078 19 2PY 0.08404 0.07229 0.01305 -0.06008 0.11785 20 2PZ -0.06383 0.04924 0.01828 -0.13480 -0.18023 21 3S -0.55182 1.12482 0.04756 -0.70382 0.28084 22 3PX -0.22151 0.13580 0.02070 0.56025 0.33051 23 3PY -0.05565 -0.56650 0.02192 0.68095 -0.13632 24 3PZ 0.22542 -0.11486 0.05922 0.02937 0.04905 25 4XX 0.02576 0.07963 0.03568 -0.21719 -0.23566 26 4YY -0.00053 -0.09179 0.01457 0.13855 0.01388 27 4ZZ -0.03561 0.04349 -0.03229 0.04521 0.19238 28 4XY 0.03328 -0.10597 -0.02794 -0.31366 -0.14778 29 4XZ 0.16111 0.01336 0.04875 -0.11531 0.00307 30 4YZ -0.06089 0.10176 0.01795 -0.13288 0.00602 31 3 C 1S 0.02091 -0.01559 0.00068 0.01101 -0.00303 32 2S -0.00843 -0.44162 -0.06050 -0.21209 -0.33645 33 2PX 0.02887 0.01316 0.03166 0.15807 -0.15079 34 2PY -0.08405 -0.07232 -0.01304 -0.06008 -0.11782 35 2PZ -0.06382 0.04929 0.01829 0.13476 -0.18024 36 3S -0.55163 1.12515 0.04756 0.70360 0.28056 37 3PX -0.22154 0.13560 0.02061 -0.56028 0.33054 38 3PY 0.05552 0.56674 -0.02180 0.68086 0.13624 39 3PZ 0.22536 -0.11486 0.05921 -0.02927 0.04907 40 4XX 0.02576 0.07970 0.03572 0.21718 -0.23565 41 4YY -0.00047 -0.09183 0.01453 -0.13855 0.01382 42 4ZZ -0.03566 0.04347 -0.03228 -0.04521 0.19241 43 4XY -0.03333 0.10586 0.02791 -0.31371 0.14781 44 4XZ 0.16111 0.01342 0.04877 0.11528 0.00307 45 4YZ 0.06090 -0.10180 -0.01799 -0.13281 -0.00603 46 4 C 1S -0.00880 0.01724 0.00378 0.01277 -0.00984 47 2S -0.11825 0.06657 0.08267 0.56846 -0.21886 48 2PX -0.04113 -0.06280 -0.01985 -0.05476 0.02111 49 2PY 0.02794 0.08316 0.03242 0.09067 0.02174 50 2PZ 0.00680 -0.02319 -0.01121 -0.17290 0.06343 51 3S 0.24534 -0.52725 -0.16814 -1.98290 0.04882 52 3PX 0.05171 0.10497 0.00475 0.39512 -0.17961 53 3PY -0.06051 -0.03443 0.02802 -0.86900 0.03680 54 3PZ -0.19116 0.23423 0.00282 0.94009 -0.31413 55 4XX -0.07153 0.29045 0.08310 -0.01810 -0.12726 56 4YY -0.05808 -0.10162 -0.07636 0.11574 -0.05732 57 4ZZ 0.11248 -0.10134 0.00652 -0.11433 0.17796 58 4XY 0.09968 0.13884 0.06242 -0.05589 0.09698 59 4XZ -0.05222 -0.12098 -0.06478 -0.06226 0.08458 60 4YZ 0.12754 0.12917 0.01100 0.09955 0.30209 61 5 H 1S 0.09357 0.19069 0.06296 -0.02345 0.16455 62 2S -0.03485 -0.08101 0.02412 0.31817 0.09416 63 6 H 1S 0.09354 0.19070 0.06298 0.02341 0.16458 64 2S -0.03486 -0.08111 0.02408 -0.31815 0.09419 65 7 C 1S -0.01173 0.00923 0.00853 0.00579 0.00510 66 2S 0.15411 0.12477 0.29918 0.18231 0.19558 67 2PX 0.15847 -0.04960 -0.04407 -0.02147 0.02183 68 2PY -0.04550 0.06707 -0.26899 0.00266 -0.05633 69 2PZ 0.04245 -0.00997 0.06912 0.07017 0.03426 70 3S 0.66105 -0.57111 -0.21371 -0.95214 -0.15061 71 3PX -0.31756 0.13675 0.18613 -0.59839 -0.12883 72 3PY 0.65445 -0.22134 0.23997 0.41223 0.18664 73 3PZ -0.25690 -0.23865 0.02222 -0.84736 -0.27754 74 4XX -0.08055 -0.06950 0.33072 0.02906 -0.04020 75 4YY 0.01001 0.18891 -0.46450 0.00427 -0.03196 76 4ZZ 0.07746 -0.19466 0.17660 -0.09360 0.03627 77 4XY -0.19386 0.05166 0.11425 -0.02841 -0.02226 78 4XZ -0.22315 0.15226 0.04361 0.15205 0.12974 79 4YZ -0.25990 -0.06065 0.18447 0.05326 -0.08911 80 8 H 1S -0.40956 -0.00576 0.24163 -0.12181 -0.15239 81 2S -0.29709 0.10300 -0.10541 -0.27468 -0.09818 82 9 C 1S -0.01174 0.00923 0.00852 -0.00579 0.00510 83 2S 0.15409 0.12471 0.29914 -0.18240 0.19558 84 2PX 0.15847 -0.04960 -0.04406 0.02147 0.02183 85 2PY 0.04551 -0.06706 0.26898 0.00264 0.05634 86 2PZ 0.04244 -0.00999 0.06911 -0.07017 0.03426 87 3S 0.66135 -0.57072 -0.21364 0.95226 -0.15060 88 3PX -0.31746 0.13701 0.18617 0.59835 -0.12892 89 3PY -0.65418 0.22157 -0.24002 0.41222 -0.18666 90 3PZ -0.25682 -0.23833 0.02229 0.84746 -0.27762 91 4XX -0.08055 -0.06951 0.33072 -0.02909 -0.04020 92 4YY 0.01000 0.18892 -0.46450 -0.00427 -0.03195 93 4ZZ 0.07748 -0.19464 0.17660 0.09365 0.03625 94 4XY 0.19385 -0.05167 -0.11425 -0.02840 0.02228 95 4XZ -0.22316 0.15223 0.04359 -0.15208 0.12976 96 4YZ 0.25992 0.06067 -0.18449 0.05322 0.08908 97 10 H 1S -0.40952 -0.00570 0.24161 0.12185 -0.15241 98 2S -0.29704 0.10312 -0.10539 0.27468 -0.09820 99 11 H 1S 0.07668 0.07911 -0.00299 0.16542 0.00190 100 2S 0.06449 0.09455 -0.03989 0.16759 -0.05068 101 12 H 1S 0.07679 0.07906 -0.00305 -0.16544 0.00184 102 2S 0.06452 0.09450 -0.03991 -0.16758 -0.05066 103 13 O 1S -0.01184 -0.01224 0.02766 -0.00532 -0.00093 104 2S 0.43054 -0.26250 0.26850 -0.20088 0.12720 105 2PX -0.12022 0.09736 0.23824 -0.01436 -0.02284 106 2PY -0.08116 0.03020 -0.05093 0.07766 -0.01142 107 2PZ -0.11666 -0.08464 0.10869 0.04906 0.07610 108 3S -0.69140 0.78142 -1.00080 0.75457 -0.19588 109 3PX 0.10916 -0.29539 -0.41205 -0.12806 0.03459 110 3PY 0.04416 -0.19649 0.38959 -0.20174 0.03366 111 3PZ 0.22955 0.28886 -0.14991 -0.15301 -0.21675 112 4XX -0.03197 -0.09307 0.01464 -0.05452 -0.01091 113 4YY 0.13205 -0.12581 0.05344 -0.01920 0.06618 114 4ZZ 0.02952 0.08261 0.10279 -0.02801 -0.02849 115 4XY 0.10762 0.18776 0.21067 0.00988 -0.00028 116 4XZ -0.18644 -0.02582 0.02209 0.06290 0.02964 117 4YZ -0.05488 -0.25418 0.04986 0.01302 0.12298 118 14 C 1S -0.03454 0.01468 -0.05085 0.00000 -0.02308 119 2S -0.13515 0.10414 -0.09120 -0.00002 -0.08913 120 2PX -0.05072 0.07516 -0.11922 0.00000 -0.01953 121 2PY -0.00001 -0.00001 0.00000 -0.06441 0.00000 122 2PZ -0.00094 -0.03330 -0.14992 0.00002 0.00127 123 3S 0.75043 -0.65980 1.60662 0.00000 0.54191 124 3PX 0.12713 0.70973 0.08354 -0.00017 -0.44209 125 3PY 0.00000 0.00000 0.00001 0.03050 0.00000 126 3PZ -0.36968 -0.53862 -0.32827 0.00014 0.25011 127 4XX 0.14540 0.32251 0.15160 -0.00008 -0.11794 128 4YY -0.27914 -0.03754 -0.11973 0.00003 -0.08531 129 4ZZ 0.12586 -0.28999 0.01068 0.00005 0.19569 130 4XY -0.00001 -0.00002 -0.00001 -0.10090 0.00000 131 4XZ -0.10464 -0.03880 -0.28399 0.00004 -0.05882 132 4YZ -0.00001 0.00000 0.00000 -0.02506 -0.00001 133 15 H 1S -0.28737 -0.33724 -0.45593 0.00011 0.07953 134 2S -0.18198 -0.17726 -0.18586 0.00006 0.12483 135 16 H 1S -0.12653 0.47011 -0.16806 -0.00007 -0.34518 136 2S 0.10054 0.25230 -0.04967 -0.00004 -0.05268 137 17 O 1S -0.01184 -0.01224 0.02766 0.00532 -0.00093 138 2S 0.43057 -0.26243 0.26851 0.20089 0.12717 139 2PX -0.12021 0.09737 0.23825 0.01430 -0.02283 140 2PY 0.08119 -0.03017 0.05092 0.07766 0.01141 141 2PZ -0.11666 -0.08465 0.10868 -0.04903 0.07611 142 3S -0.69150 0.78114 -1.00088 -0.75464 -0.19580 143 3PX 0.10916 -0.29535 -0.41204 0.12821 0.03458 144 3PY -0.04424 0.19640 -0.38957 -0.20177 -0.03364 145 3PZ 0.22955 0.28891 -0.14990 0.15287 -0.21677 146 4XX -0.03195 -0.09305 0.01463 0.05453 -0.01091 147 4YY 0.13202 -0.12583 0.05347 0.01922 0.06619 148 4ZZ 0.02953 0.08265 0.10277 0.02798 -0.02851 149 4XY -0.10759 -0.18774 -0.21068 0.00999 0.00029 150 4XZ -0.18644 -0.02583 0.02207 -0.06286 0.02964 151 4YZ 0.05491 0.25419 -0.04987 0.01292 -0.12299 152 18 C 1S 0.00949 0.01248 -0.00619 -0.01276 -0.00685 153 2S -0.08160 -0.02558 -0.13428 0.43016 0.32515 154 2PX 0.00395 -0.05971 -0.05600 0.22480 0.02670 155 2PY 0.01082 -0.01238 0.02055 0.01871 -0.12094 156 2PZ -0.03042 -0.01150 -0.00940 0.09472 0.08808 157 3S 0.08496 -0.39093 0.14838 -0.00271 -0.11363 158 3PX 0.13891 -0.17739 0.21656 -0.61543 -0.30837 159 3PY 0.00441 -0.01037 -0.04061 0.06112 0.25579 160 3PZ -0.01405 0.06552 -0.01157 0.42166 0.05447 161 4XX -0.03178 0.09677 0.04943 -0.02755 0.15284 162 4YY 0.09117 0.06061 -0.01784 0.10619 -0.22045 163 4ZZ -0.05026 -0.13450 -0.03570 -0.11807 0.04218 164 4XY 0.12127 0.00910 0.04586 0.13299 -0.18710 165 4XZ 0.20111 -0.01487 0.05055 -0.27439 -0.20250 166 4YZ -0.03239 0.20645 -0.02772 -0.26673 0.24688 167 19 H 1S 0.17297 -0.07602 0.03802 -0.16347 -0.31934 168 2S -0.02185 0.00241 0.07082 -0.17648 -0.01280 169 20 H 1S 0.02078 0.21945 -0.03864 0.04995 0.11530 170 2S -0.03170 0.02247 0.02444 0.18043 -0.00345 171 21 C 1S 0.00949 0.01248 -0.00618 0.01276 -0.00685 172 2S -0.08162 -0.02574 -0.13431 -0.43015 0.32518 173 2PX 0.00393 -0.05979 -0.05602 -0.22479 0.02672 174 2PY -0.01084 0.01239 -0.02054 0.01871 0.12095 175 2PZ -0.03042 -0.01153 -0.00941 -0.09471 0.08808 176 3S 0.08497 -0.39092 0.14827 0.00281 -0.11362 177 3PX 0.13900 -0.17714 0.21658 0.61545 -0.30838 178 3PY -0.00427 0.01043 0.04053 0.06108 -0.25586 179 3PZ -0.01411 0.06537 -0.01161 -0.42171 0.05451 180 4XX -0.03178 0.09679 0.04944 0.02757 0.15284 181 4YY 0.09117 0.06057 -0.01785 -0.10623 -0.22046 182 4ZZ -0.05025 -0.13447 -0.03569 0.11811 0.04219 183 4XY -0.12121 -0.00907 -0.04586 0.13301 0.18706 184 4XZ 0.20117 -0.01478 0.05058 0.27437 -0.20255 185 4YZ 0.03239 -0.20653 0.02767 -0.26666 -0.24687 186 22 H 1S 0.02077 0.21943 -0.03862 -0.05001 0.11531 187 2S -0.03168 0.02241 0.02441 -0.18045 -0.00346 188 23 H 1S 0.17300 -0.07596 0.03804 0.16348 -0.31935 189 2S -0.02181 0.00248 0.07082 0.17649 -0.01282 146 147 148 149 150 V V V V V Eigenvalues -- 2.09493 2.12023 2.15212 2.17238 2.19875 1 1 C 1S 0.02593 -0.01819 0.00519 -0.00457 -0.00504 2 2S 0.13274 -0.54359 0.15295 -0.26820 -0.03357 3 2PX 0.03259 -0.00704 0.00882 -0.00483 -0.04911 4 2PY -0.06698 0.19030 -0.02304 0.03884 0.02234 5 2PZ 0.01078 0.05202 -0.03008 0.12397 -0.08650 6 3S -1.17876 0.63536 0.05886 0.50957 0.70267 7 3PX 0.12358 -0.03346 -0.02056 0.01369 -0.18651 8 3PY -0.08438 -0.24257 0.06901 0.07505 -0.33813 9 3PZ 0.45366 -0.37823 0.07940 -0.11202 -0.07104 10 4XX 0.06194 -0.23592 0.06832 0.04927 0.23686 11 4YY 0.06324 0.29396 -0.04369 -0.09300 0.04996 12 4ZZ -0.11299 -0.08120 -0.01362 0.00803 -0.20423 13 4XY -0.05283 0.00715 0.07791 0.20248 0.16221 14 4XZ -0.27121 -0.03297 0.08574 0.24440 -0.04703 15 4YZ -0.16793 -0.11641 0.10817 -0.09790 0.02814 16 2 C 1S -0.02959 -0.00279 -0.00058 0.02482 -0.01608 17 2S -0.59063 0.11477 0.22939 0.22409 0.11647 18 2PX -0.03601 -0.08811 0.03207 0.04291 -0.01562 19 2PY 0.05597 -0.04288 -0.06123 0.06227 -0.10267 20 2PZ 0.01378 -0.12553 0.03429 -0.04555 0.02961 21 3S 1.82798 -0.31152 -0.25233 -0.97339 0.02607 22 3PX 0.00365 -0.12689 -0.00710 -0.28252 0.38826 23 3PY -1.02131 0.06601 0.32874 -0.07806 0.40169 24 3PZ 0.27165 -0.05348 -0.09850 0.34645 -0.31506 25 4XX 0.27819 -0.12726 -0.09880 -0.03612 0.02297 26 4YY -0.29900 -0.01095 0.08885 0.10796 0.12320 27 4ZZ 0.09472 0.13352 -0.04492 -0.08453 -0.14173 28 4XY 0.07419 -0.03864 0.05398 -0.02067 -0.15214 29 4XZ -0.06937 -0.05251 -0.02026 0.26258 -0.09306 30 4YZ -0.11419 0.04469 0.00662 -0.20705 0.23805 31 3 C 1S -0.02959 -0.00279 -0.00058 -0.02482 0.01608 32 2S -0.59067 0.11486 0.22933 -0.22410 -0.11645 33 2PX -0.03602 -0.08811 0.03208 -0.04291 0.01561 34 2PY -0.05598 0.04290 0.06121 0.06226 -0.10266 35 2PZ 0.01378 -0.12553 0.03430 0.04556 -0.02963 36 3S 1.82811 -0.31177 -0.25214 0.97346 -0.02610 37 3PX 0.00368 -0.12690 -0.00714 0.28253 -0.38829 38 3PY 1.02120 -0.06613 -0.32859 -0.07801 0.40166 39 3PZ 0.27163 -0.05353 -0.09846 -0.34640 0.31505 40 4XX 0.27815 -0.12726 -0.09879 0.03610 -0.02296 41 4YY -0.29895 -0.01095 0.08885 -0.10798 -0.12322 42 4ZZ 0.09471 0.13351 -0.04492 0.08457 0.14173 43 4XY -0.07418 0.03864 -0.05401 -0.02068 -0.15214 44 4XZ -0.06937 -0.05252 -0.02025 -0.26260 0.09307 45 4YZ 0.11420 -0.04473 -0.00660 -0.20705 0.23807 46 4 C 1S 0.02593 -0.01819 0.00520 0.00458 0.00504 47 2S 0.13270 -0.54358 0.15300 0.26824 0.03349 48 2PX 0.03260 -0.00705 0.00882 0.00484 0.04911 49 2PY 0.06696 -0.19030 0.02305 0.03886 0.02231 50 2PZ 0.01079 0.05199 -0.03008 -0.12397 0.08652 51 3S -1.17858 0.63552 0.05856 -0.50969 -0.70257 52 3PX 0.12356 -0.03349 -0.02049 -0.01367 0.18650 53 3PY 0.08451 0.24256 -0.06910 0.07506 -0.33810 54 3PZ 0.45360 -0.37829 0.07955 0.11206 0.07097 55 4XX 0.06193 -0.23590 0.06830 -0.04927 -0.23690 56 4YY 0.06322 0.29397 -0.04369 0.09297 -0.04991 57 4ZZ -0.11296 -0.08122 -0.01361 -0.00801 0.20422 58 4XY 0.05284 -0.00714 -0.07791 0.20247 0.16221 59 4XZ -0.27120 -0.03298 0.08573 -0.24444 0.04704 60 4YZ 0.16791 0.11642 -0.10817 -0.09790 0.02814 61 5 H 1S 0.26703 0.09288 -0.12018 -0.15308 0.02502 62 2S -0.09520 0.05101 -0.00066 -0.03303 0.04779 63 6 H 1S 0.26702 0.09289 -0.12019 0.15309 -0.02502 64 2S -0.09516 0.05101 -0.00070 0.03303 -0.04777 65 7 C 1S 0.01666 -0.00292 -0.03116 -0.01138 0.02913 66 2S 0.25298 0.01322 -0.58024 -0.24577 0.73097 67 2PX -0.08383 -0.00371 0.00618 0.19957 0.01056 68 2PY 0.01766 -0.02463 0.23570 -0.01216 0.00171 69 2PZ -0.01565 0.01793 -0.09606 0.02566 0.12576 70 3S -0.67864 0.13130 0.64179 0.82049 -2.30105 71 3PX 0.24817 0.02333 0.30594 -0.60749 -0.13424 72 3PY -0.15396 0.13002 -0.47785 0.37090 0.65474 73 3PZ -0.13705 -0.10657 0.40216 0.14504 -0.77844 74 4XX -0.11865 0.07019 0.12949 -0.02840 -0.23180 75 4YY 0.05723 0.02724 0.22385 0.00746 0.02916 76 4ZZ 0.01708 -0.11054 -0.37269 0.11183 0.13285 77 4XY 0.01709 -0.00778 0.03209 -0.12931 -0.07834 78 4XZ 0.23293 0.06136 0.07774 -0.35611 -0.04322 79 4YZ -0.03932 -0.01598 -0.05237 0.13050 0.13747 80 8 H 1S -0.01160 -0.03051 0.04122 -0.08178 0.04564 81 2S 0.16511 -0.11106 0.19251 -0.21544 -0.17357 82 9 C 1S 0.01666 -0.00292 -0.03116 0.01138 -0.02913 83 2S 0.25300 0.01321 -0.58028 0.24580 -0.73094 84 2PX -0.08383 -0.00371 0.00617 -0.19957 -0.01057 85 2PY -0.01766 0.02463 -0.23569 -0.01216 0.00173 86 2PZ -0.01564 0.01793 -0.09607 -0.02565 -0.12576 87 3S -0.67863 0.13138 0.64194 -0.82056 2.30106 88 3PX 0.24819 0.02332 0.30604 0.60750 0.13425 89 3PY 0.15403 -0.12998 0.47792 0.37092 0.65467 90 3PZ -0.13708 -0.10655 0.40230 -0.14504 0.77842 91 4XX -0.11865 0.07019 0.12949 0.02842 0.23179 92 4YY 0.05724 0.02724 0.22386 -0.00746 -0.02917 93 4ZZ 0.01707 -0.11053 -0.37269 -0.11184 -0.13284 94 4XY -0.01710 0.00779 -0.03211 -0.12933 -0.07834 95 4XZ 0.23294 0.06134 0.07772 0.35608 0.04322 96 4YZ 0.03931 0.01597 0.05241 0.13050 0.13747 97 10 H 1S -0.01158 -0.03050 0.04125 0.08180 -0.04565 98 2S 0.16511 -0.11106 0.19257 0.21545 0.17355 99 11 H 1S 0.20633 0.05710 -0.10525 -0.04616 0.13469 100 2S 0.21374 0.00805 -0.09295 -0.17681 0.15581 101 12 H 1S 0.20641 0.05710 -0.10526 0.04617 -0.13469 102 2S 0.21377 0.00808 -0.09299 0.17682 -0.15581 103 13 O 1S -0.00359 -0.00385 -0.00877 -0.00859 -0.01350 104 2S -0.04969 -0.04737 0.24245 0.29958 -0.03132 105 2PX 0.03497 0.07015 0.06830 -0.14764 -0.06994 106 2PY -0.01813 -0.01846 -0.13374 -0.07893 -0.04106 107 2PZ 0.09023 -0.04333 0.06239 -0.04414 -0.01336 108 3S 0.14008 0.24058 -0.35154 -0.39285 0.58040 109 3PX -0.04511 -0.14048 0.12479 0.33736 -0.08149 110 3PY 0.04481 -0.08603 0.17904 0.07183 -0.04981 111 3PZ -0.26197 0.25546 0.05420 0.03177 -0.10995 112 4XX 0.10541 -0.06284 0.25654 -0.03219 0.04906 113 4YY 0.00542 -0.06038 -0.00030 0.08891 -0.06159 114 4ZZ -0.15738 0.09838 -0.22758 0.00970 -0.03958 115 4XY -0.10811 0.15286 -0.04599 -0.03863 -0.20138 116 4XZ -0.00846 -0.04044 -0.10718 -0.12199 -0.17760 117 4YZ 0.15727 -0.12238 0.07271 0.07721 0.18641 118 14 C 1S -0.00748 0.00346 0.01160 0.00000 0.00000 119 2S -0.04829 0.28180 0.48246 -0.00002 0.00001 120 2PX 0.02542 -0.07681 -0.07817 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.05718 0.01053 122 2PZ 0.00717 -0.03050 -0.05320 0.00000 0.00000 123 3S 0.21756 -0.50187 -0.63144 0.00003 -0.00002 124 3PX -0.57765 0.77445 0.44571 -0.00003 0.00003 125 3PY -0.00001 0.00000 -0.00001 -0.08346 0.01245 126 3PZ 0.66311 -0.46141 0.47077 0.00000 -0.00003 127 4XX -0.22458 0.19231 0.20050 0.00001 0.00000 128 4YY -0.02405 -0.11706 -0.30160 0.00000 -0.00002 129 4ZZ 0.26203 -0.12064 0.08918 -0.00001 0.00002 130 4XY 0.00001 0.00000 0.00000 -0.06435 -0.26323 131 4XZ -0.14674 -0.07485 -0.62938 0.00001 0.00001 132 4YZ -0.00001 -0.00001 0.00000 0.18916 0.31067 133 15 H 1S 0.21989 -0.27939 -0.30644 0.00001 0.00000 134 2S 0.28189 -0.26288 0.09251 0.00001 -0.00001 135 16 H 1S -0.45776 0.28973 -0.21987 0.00000 0.00001 136 2S -0.18415 0.22753 0.00030 -0.00001 0.00001 137 17 O 1S -0.00359 -0.00385 -0.00877 0.00859 0.01349 138 2S -0.04969 -0.04736 0.24247 -0.29959 0.03130 139 2PX 0.03497 0.07014 0.06831 0.14763 0.06994 140 2PY 0.01813 0.01847 0.13374 -0.07893 -0.04106 141 2PZ 0.09024 -0.04333 0.06239 0.04414 0.01335 142 3S 0.14009 0.24055 -0.35164 0.39285 -0.58036 143 3PX -0.04512 -0.14047 0.12481 -0.33736 0.08148 144 3PY -0.04481 0.08600 -0.17906 0.07182 -0.04979 145 3PZ -0.26198 0.25546 0.05420 -0.03178 0.10997 146 4XX 0.10542 -0.06284 0.25654 0.03223 -0.04909 147 4YY 0.00542 -0.06039 -0.00029 -0.08891 0.06157 148 4ZZ -0.15739 0.09840 -0.22759 -0.00973 0.03962 149 4XY 0.10812 -0.15285 0.04599 -0.03862 -0.20140 150 4XZ -0.00845 -0.04045 -0.10718 0.12197 0.17760 151 4YZ -0.15727 0.12236 -0.07270 0.07721 0.18641 152 18 C 1S 0.02577 0.00246 -0.00951 0.00218 -0.01357 153 2S -0.10172 0.21533 0.04019 0.12325 -0.18864 154 2PX -0.10593 0.03936 0.05109 0.03492 -0.01060 155 2PY 0.00203 -0.03630 0.00768 -0.05629 0.04298 156 2PZ -0.06902 0.00634 0.00075 0.01084 0.02843 157 3S -0.57705 -0.20808 0.11475 -0.10439 0.80663 158 3PX 0.00842 -0.03037 -0.04966 0.02989 -0.04802 159 3PY -0.00817 0.06470 -0.03889 0.18961 -0.28813 160 3PZ -0.39600 -0.35279 0.15493 0.05375 -0.04828 161 4XX -0.08637 -0.38150 0.00175 0.06855 -0.07186 162 4YY 0.14945 -0.04968 -0.02949 0.08389 -0.02327 163 4ZZ 0.01782 0.41990 -0.01445 -0.17998 0.13200 164 4XY 0.18632 0.03276 -0.05188 0.19993 -0.12563 165 4XZ -0.06110 -0.13725 0.00237 0.07009 -0.20544 166 4YZ -0.14074 -0.22334 0.02152 -0.08778 0.13761 167 19 H 1S 0.19734 0.17361 -0.04716 0.07776 -0.16914 168 2S 0.10647 0.03918 -0.07079 -0.08020 0.06071 169 20 H 1S -0.10180 -0.37424 0.02651 0.08601 -0.10755 170 2S -0.05685 -0.02337 0.07069 -0.02108 -0.06798 171 21 C 1S 0.02577 0.00246 -0.00951 -0.00218 0.01357 172 2S -0.10168 0.21530 0.04013 -0.12329 0.18868 173 2PX -0.10591 0.03936 0.05106 -0.03493 0.01060 174 2PY -0.00204 0.03629 -0.00768 -0.05629 0.04299 175 2PZ -0.06901 0.00635 0.00074 -0.01084 -0.02843 176 3S -0.57708 -0.20792 0.11477 0.10445 -0.80670 177 3PX 0.00836 -0.03038 -0.04961 -0.02986 0.04799 178 3PY 0.00825 -0.06468 0.03890 0.18960 -0.28812 179 3PZ -0.39599 -0.35280 0.15488 -0.05375 0.04825 180 4XX -0.08637 -0.38152 0.00177 -0.06855 0.07187 181 4YY 0.14947 -0.04968 -0.02951 -0.08389 0.02327 182 4ZZ 0.01780 0.41993 -0.01444 0.17998 -0.13201 183 4XY -0.18630 -0.03271 0.05187 0.19992 -0.12561 184 4XZ -0.06108 -0.13722 0.00237 -0.07007 0.20540 185 4YZ 0.14079 0.22332 -0.02153 -0.08778 0.13763 186 22 H 1S -0.10179 -0.37426 0.02650 -0.08601 0.10753 187 2S -0.05683 -0.02339 0.07066 0.02107 0.06798 188 23 H 1S 0.19735 0.17359 -0.04716 -0.07776 0.16914 189 2S 0.10647 0.03918 -0.07077 0.08020 -0.06070 151 152 153 154 155 V V V V V Eigenvalues -- 2.24159 2.24887 2.28817 2.29746 2.31931 1 1 C 1S 0.00873 -0.02931 0.00084 0.00182 -0.01542 2 2S 0.29590 -0.26870 0.03816 0.31651 -0.28708 3 2PX 0.01381 0.02910 -0.01868 -0.05431 -0.05158 4 2PY -0.11329 -0.03366 0.00000 -0.03996 0.14872 5 2PZ -0.03843 0.01132 -0.03959 -0.11050 0.05581 6 3S -0.67856 2.16248 -0.61008 -0.23932 0.35858 7 3PX -0.08274 -0.53426 0.56649 -0.11852 -0.16439 8 3PY -0.05239 -0.94871 0.05972 0.10991 -0.13756 9 3PZ 0.17738 -0.97393 0.21880 0.25449 -0.21384 10 4XX 0.22402 -0.00825 -0.17343 0.21730 -0.02964 11 4YY -0.22639 0.05406 -0.00911 -0.07531 0.23835 12 4ZZ 0.00084 -0.03116 0.18730 -0.18667 -0.24870 13 4XY -0.07059 0.00961 -0.10005 -0.12167 -0.18013 14 4XZ -0.05683 0.02754 -0.39436 0.23768 0.25844 15 4YZ -0.06363 -0.00112 0.09837 -0.03954 -0.03266 16 2 C 1S -0.01721 0.00622 -0.01539 0.00803 0.00233 17 2S -0.33617 0.29207 -0.03565 -0.16187 -0.02411 18 2PX -0.00007 -0.06418 -0.01903 0.00217 -0.01693 19 2PY 0.03990 -0.08952 -0.01555 0.03098 -0.01174 20 2PZ 0.01976 -0.11713 -0.03076 0.01230 -0.05547 21 3S 0.94600 -1.22607 0.77926 0.17874 -0.19028 22 3PX 0.39229 0.41621 -0.39756 0.34562 0.17391 23 3PY -0.10426 0.93408 -0.54424 0.11728 0.09774 24 3PZ 0.02529 -0.05772 0.36601 -0.06034 -0.06985 25 4XX -0.21154 -0.12741 0.16169 0.02788 0.40839 26 4YY 0.17517 0.07088 -0.13377 0.26260 -0.07894 27 4ZZ 0.06496 0.01329 -0.02532 -0.24415 -0.32590 28 4XY -0.13865 -0.14865 0.24891 -0.23777 -0.30646 29 4XZ 0.01647 0.00779 -0.15633 0.10839 0.15519 30 4YZ 0.16751 0.12826 -0.07785 0.11602 -0.10822 31 3 C 1S -0.01720 -0.00622 0.01539 0.00803 0.00230 32 2S -0.33612 -0.29205 0.03573 -0.16187 -0.02450 33 2PX -0.00008 0.06419 0.01902 0.00217 -0.01693 34 2PY -0.03991 -0.08952 -0.01554 -0.03099 0.01174 35 2PZ 0.01974 0.11713 0.03076 0.01230 -0.05536 36 3S 0.94571 1.22603 -0.77939 0.17847 -0.18784 37 3PX 0.39231 -0.41623 0.39744 0.34573 0.17379 38 3PY 0.10417 0.93410 -0.54424 -0.11744 -0.09656 39 3PZ 0.02531 0.05775 -0.36600 -0.06044 -0.07000 40 4XX -0.21156 0.12740 -0.16172 0.02781 0.40868 41 4YY 0.17517 -0.07088 0.13370 0.26263 -0.07898 42 4ZZ 0.06498 -0.01329 0.02540 -0.24411 -0.32608 43 4XY 0.13866 -0.14864 0.24881 0.23781 0.30651 44 4XZ 0.01652 -0.00778 0.15628 0.10843 0.15513 45 4YZ -0.16751 0.12826 -0.07781 -0.11606 0.10817 46 4 C 1S 0.00873 0.02931 -0.00084 0.00182 -0.01540 47 2S 0.29586 0.26868 -0.03824 0.31650 -0.28662 48 2PX 0.01381 -0.02910 0.01869 -0.05430 -0.05162 49 2PY 0.11331 -0.03366 -0.00001 0.03997 -0.14877 50 2PZ -0.03841 -0.01131 0.03962 -0.11049 0.05573 51 3S -0.67830 -2.16248 0.61018 -0.23910 0.35599 52 3PX -0.08283 0.53426 -0.56645 -0.11869 -0.16409 53 3PY 0.05247 -0.94872 0.05975 -0.10986 0.13668 54 3PZ 0.17724 0.97388 -0.21887 0.25437 -0.21244 55 4XX 0.22400 0.00824 0.17335 0.21732 -0.02949 56 4YY -0.22638 -0.05405 0.00913 -0.07529 0.23832 57 4ZZ 0.00084 0.03116 -0.18722 -0.18671 -0.24889 58 4XY 0.07059 0.00961 -0.10011 0.12167 0.17970 59 4XZ -0.05679 -0.02753 0.39427 0.23777 0.25852 60 4YZ 0.06366 -0.00112 0.09837 0.03957 0.03277 61 5 H 1S 0.13621 0.08023 0.04471 0.02038 0.03074 62 2S 0.02231 0.34674 -0.13236 -0.09127 0.07122 63 6 H 1S 0.13622 -0.08023 -0.04472 0.02039 0.03062 64 2S 0.02235 -0.34673 0.13238 -0.09121 0.07088 65 7 C 1S 0.02613 0.02526 0.00755 0.00429 0.01108 66 2S 0.35368 0.47177 0.49046 -0.24716 0.23443 67 2PX 0.01309 0.08241 0.08808 -0.02909 -0.03105 68 2PY -0.09546 0.08778 0.00521 0.09525 -0.07726 69 2PZ 0.01124 0.15614 0.13601 -0.05111 0.00524 70 3S -0.69914 -2.17634 -1.67023 0.06133 -0.33171 71 3PX -0.02790 -0.96830 -0.62604 0.09923 -0.07044 72 3PY -0.00165 1.27597 1.07570 -0.17594 0.11167 73 3PZ -0.32911 -1.13110 -0.72573 0.19549 -0.25152 74 4XX 0.14900 -0.04544 -0.19670 -0.26765 0.07423 75 4YY -0.10720 -0.06774 0.01254 0.16562 -0.04981 76 4ZZ -0.03382 0.08006 0.09564 0.15828 -0.05955 77 4XY 0.07474 0.07333 -0.02852 0.01138 0.00411 78 4XZ -0.11165 -0.27516 -0.12332 0.11678 -0.05632 79 4YZ -0.11840 -0.24940 -0.00399 0.07326 -0.10175 80 8 H 1S 0.04362 -0.23927 -0.13396 -0.00794 -0.04216 81 2S -0.05017 -0.51029 -0.34964 0.08790 -0.06638 82 9 C 1S 0.02612 -0.02526 -0.00755 0.00428 0.01110 83 2S 0.35359 -0.47174 -0.49044 -0.24735 0.23455 84 2PX 0.01311 -0.08240 -0.08808 -0.02913 -0.03107 85 2PY 0.09546 0.08780 0.00522 -0.09523 0.07723 86 2PZ 0.01124 -0.15613 -0.13600 -0.05117 0.00523 87 3S -0.69883 2.17635 1.67028 0.06202 -0.33256 88 3PX -0.02796 0.96833 0.62606 0.09954 -0.07028 89 3PY 0.00170 1.27587 1.07563 0.17639 -0.11168 90 3PZ -0.32905 1.13110 0.72574 0.19584 -0.25183 91 4XX 0.14902 0.04549 0.19677 -0.26757 0.07428 92 4YY -0.10720 0.06772 -0.01257 0.16563 -0.04984 93 4ZZ -0.03382 -0.08009 -0.09569 0.15823 -0.05958 94 4XY -0.07474 0.07332 -0.02852 -0.01138 -0.00413 95 4XZ -0.11170 0.27512 0.12329 0.11684 -0.05618 96 4YZ 0.11840 -0.24940 -0.00399 -0.07327 0.10179 97 10 H 1S 0.04361 0.23927 0.13398 -0.00787 -0.04214 98 2S -0.05018 0.51024 0.34962 0.08807 -0.06634 99 11 H 1S -0.15914 0.09211 -0.08831 -0.15113 0.08064 100 2S -0.06863 0.27398 -0.13007 -0.08837 -0.06767 101 12 H 1S -0.15916 -0.09210 0.08835 -0.15113 0.08058 102 2S -0.06861 -0.27396 0.13009 -0.08834 -0.06786 103 13 O 1S 0.00896 -0.02272 -0.01851 -0.01025 -0.00589 104 2S -0.11016 -0.02366 0.04553 0.05622 -0.08425 105 2PX -0.02587 -0.07524 -0.08288 -0.02142 -0.02164 106 2PY 0.05574 -0.03676 -0.05775 -0.01129 0.02647 107 2PZ 0.00370 -0.10357 -0.04132 0.03878 -0.00031 108 3S 0.09296 0.86298 0.50588 -0.03201 0.27681 109 3PX -0.10052 -0.21905 -0.00787 0.15977 -0.07434 110 3PY 0.01493 -0.18783 -0.08509 -0.04254 -0.08624 111 3PZ -0.15911 0.12949 0.01201 -0.11035 -0.06694 112 4XX 0.33888 -0.21066 -0.11335 -0.26343 0.16537 113 4YY 0.00508 -0.02420 -0.01086 0.06462 -0.01457 114 4ZZ -0.32187 0.16783 0.06585 0.15617 -0.20183 115 4XY -0.14798 0.22422 -0.03967 0.05127 -0.06853 116 4XZ -0.10523 -0.19868 -0.17455 0.18663 -0.03886 117 4YZ 0.05720 -0.23370 0.03427 0.01545 0.10142 118 14 C 1S -0.00995 0.00000 0.00000 0.00867 -0.00425 119 2S -0.39419 -0.00002 0.00002 -0.01753 -0.12066 120 2PX 0.09465 0.00000 -0.00001 0.08618 0.02755 121 2PY 0.00000 -0.00945 0.01720 0.00000 0.00001 122 2PZ 0.01442 0.00000 0.00000 0.02660 -0.00001 123 3S 0.68474 0.00003 0.00000 -0.24780 0.15329 124 3PX -0.77220 -0.00002 0.00005 -0.15718 -0.19524 125 3PY 0.00001 -0.05187 -0.08876 -0.00002 -0.00004 126 3PZ 0.18459 -0.00002 -0.00005 0.30725 0.06641 127 4XX 0.14477 0.00001 0.00002 -0.24396 0.24424 128 4YY 0.16600 0.00002 0.00000 -0.08254 0.06491 129 4ZZ -0.25717 -0.00003 -0.00003 0.36051 -0.28847 130 4XY -0.00002 0.40670 0.06430 0.00003 -0.00007 131 4XZ 0.21566 0.00003 0.00002 -0.17745 0.03510 132 4YZ 0.00002 -0.38376 0.04220 -0.00001 0.00013 133 15 H 1S 0.12900 0.00001 -0.00001 0.10257 -0.05975 134 2S 0.24228 0.00000 -0.00003 0.14128 0.10452 135 16 H 1S -0.00527 0.00002 0.00004 -0.30745 0.12742 136 2S -0.22177 0.00000 0.00001 0.06112 -0.13108 137 17 O 1S 0.00896 0.02273 0.01851 -0.01025 -0.00589 138 2S -0.11013 0.02365 -0.04553 0.05621 -0.08446 139 2PX -0.02588 0.07523 0.08289 -0.02139 -0.02155 140 2PY -0.05574 -0.03677 -0.05775 0.01127 -0.02650 141 2PZ 0.00369 0.10356 0.04131 0.03880 -0.00034 142 3S 0.09289 -0.86300 -0.50588 -0.03225 0.27719 143 3PX -0.10049 0.21904 0.00784 0.15979 -0.07465 144 3PY -0.01493 -0.18783 -0.08510 0.04249 0.08628 145 3PZ -0.15909 -0.12949 -0.01197 -0.11036 -0.06687 146 4XX 0.33887 0.21071 0.11340 -0.26336 0.16538 147 4YY 0.00510 0.02421 0.01084 0.06462 -0.01465 148 4ZZ -0.32186 -0.16789 -0.06587 0.15612 -0.20176 149 4XY 0.14794 0.22423 -0.03967 -0.05127 0.06845 150 4XZ -0.10524 0.19867 0.17451 0.18672 -0.03891 151 4YZ -0.05716 -0.23370 0.03428 -0.01545 -0.10128 152 18 C 1S -0.00394 -0.00807 0.03089 -0.00973 -0.00569 153 2S 0.03332 0.11500 0.09159 -0.03322 0.15192 154 2PX 0.01726 0.09393 -0.02977 0.01577 -0.00011 155 2PY 0.00338 -0.00109 0.06462 -0.00249 -0.08208 156 2PZ -0.01216 0.03874 -0.03596 -0.01780 0.01952 157 3S -0.03327 0.59843 -1.10783 0.21160 -0.00847 158 3PX -0.02019 -0.10623 -0.09967 0.12530 0.06394 159 3PY 0.03731 -0.01474 0.42744 0.03237 0.06515 160 3PZ 0.02043 0.21424 -0.39742 0.09490 -0.08917 161 4XX -0.31053 -0.18244 0.14153 -0.18062 0.20969 162 4YY -0.00268 0.04502 -0.16574 -0.06622 -0.19299 163 4ZZ 0.29175 0.11180 0.06802 0.23642 -0.05607 164 4XY 0.08768 -0.09329 0.19817 0.10026 -0.03900 165 4XZ 0.11181 -0.07352 -0.12536 0.15457 -0.03675 166 4YZ 0.02465 0.10912 -0.35732 -0.05630 -0.10664 167 19 H 1S 0.15916 -0.06442 0.09628 0.14188 -0.05966 168 2S -0.03939 -0.07984 -0.01238 -0.01359 0.09874 169 20 H 1S -0.13881 -0.03916 -0.14919 -0.15594 -0.03012 170 2S 0.06695 0.01757 -0.02747 0.06809 -0.04713 171 21 C 1S -0.00394 0.00807 -0.03089 -0.00974 -0.00566 172 2S 0.03334 -0.11500 -0.09158 -0.03328 0.15221 173 2PX 0.01727 -0.09393 0.02978 0.01577 -0.00016 174 2PY -0.00337 -0.00108 0.06460 0.00251 0.08208 175 2PZ -0.01216 -0.03873 0.03598 -0.01780 0.01949 176 3S -0.03320 -0.59842 1.10780 0.21199 -0.01037 177 3PX -0.02019 0.10623 0.09966 0.12536 0.06350 178 3PY -0.03735 -0.01475 0.42745 -0.03227 -0.06543 179 3PZ 0.02047 -0.21426 0.39740 0.09496 -0.08943 180 4XX -0.31055 0.18242 -0.14145 -0.18069 0.20983 181 4YY -0.00266 -0.04502 0.16576 -0.06618 -0.19301 182 4ZZ 0.29175 -0.11179 -0.06811 0.23645 -0.05622 183 4XY -0.08768 -0.09330 0.19821 -0.10019 0.03894 184 4XZ 0.11185 0.07352 0.12529 0.15461 -0.03684 185 4YZ -0.02467 0.10913 -0.35737 0.05618 0.10674 186 22 H 1S -0.13880 0.03914 0.14925 -0.15593 -0.02998 187 2S 0.06695 -0.01758 0.02744 0.06808 -0.04709 188 23 H 1S 0.15916 0.06444 -0.09634 0.14186 -0.05963 189 2S -0.03942 0.07985 0.01239 -0.01359 0.09879 156 157 158 159 160 V V V V V Eigenvalues -- 2.32810 2.36714 2.40700 2.41055 2.44795 1 1 C 1S 0.02206 0.00224 -0.00616 0.01935 -0.01231 2 2S 0.53023 0.16951 0.00659 0.17770 0.02695 3 2PX -0.05547 -0.00967 0.01712 -0.02293 -0.03146 4 2PY 0.05391 0.05527 0.01601 0.12536 -0.05021 5 2PZ -0.08155 -0.12240 0.01378 -0.12013 -0.01865 6 3S -3.08328 0.04943 0.05217 -0.24634 0.01653 7 3PX 0.43158 -0.01263 -0.12672 0.09921 0.17018 8 3PY 1.04697 -0.19252 -0.08102 0.33081 0.14700 9 3PZ 1.67939 0.18515 -0.12037 0.17728 0.18754 10 4XX 0.13806 0.10671 -0.03295 0.24703 -0.08023 11 4YY -0.02958 0.06311 -0.02590 -0.15666 0.08614 12 4ZZ -0.19154 -0.12058 0.03268 -0.08700 -0.03112 13 4XY 0.48386 -0.12172 -0.02225 -0.36963 0.04071 14 4XZ 0.08053 0.13446 0.09358 0.06392 0.11009 15 4YZ -0.10221 0.28031 0.03535 0.28499 -0.01329 16 2 C 1S -0.03394 0.01578 0.00687 0.04260 0.01517 17 2S -0.46829 0.19520 0.01929 0.30395 0.01209 18 2PX 0.00573 0.06692 0.02083 0.18583 -0.02691 19 2PY 0.00886 -0.04273 -0.00428 -0.02291 0.01763 20 2PZ 0.12652 0.05222 -0.00137 0.18584 -0.01641 21 3S 2.88399 -0.06664 -0.24592 -1.58002 -0.01562 22 3PX -0.18335 -0.13172 0.19215 0.50446 -0.23263 23 3PY -1.44314 0.19702 0.19707 0.69885 -0.25475 24 3PZ -0.09938 -0.05493 -0.00016 0.06467 0.05169 25 4XX 0.35476 -0.04230 0.10085 0.22031 0.01387 26 4YY -0.06155 0.27553 -0.14240 -0.00319 0.04526 27 4ZZ -0.19490 -0.19806 0.03334 -0.19147 -0.02343 28 4XY -0.03684 0.16983 -0.13452 -0.22336 -0.00167 29 4XZ -0.05513 0.09443 -0.03799 -0.14809 0.05055 30 4YZ 0.02881 0.21348 0.01993 -0.01033 0.04001 31 3 C 1S 0.03395 -0.01578 0.00689 -0.04260 -0.01516 32 2S 0.46830 -0.19522 0.01944 -0.30393 -0.01204 33 2PX -0.00575 -0.06692 0.02091 -0.18583 0.02693 34 2PY 0.00887 -0.04273 0.00429 -0.02290 0.01762 35 2PZ -0.12657 -0.05222 -0.00130 -0.18584 0.01642 36 3S -2.88424 0.06670 -0.24667 1.58008 0.01537 37 3PX 0.18349 0.13170 0.19233 -0.50442 0.23265 38 3PY -1.44327 0.19703 -0.19740 0.69883 -0.25482 39 3PZ 0.09932 0.05493 -0.00014 -0.06459 -0.05169 40 4XX -0.35440 0.04230 0.10092 -0.22029 -0.01386 41 4YY 0.06146 -0.27552 -0.14239 0.00315 -0.04530 42 4ZZ 0.19463 0.19806 0.03327 0.19147 0.02346 43 4XY -0.03660 0.16984 0.13460 -0.22336 -0.00165 44 4XZ 0.05525 -0.09441 -0.03804 0.14811 -0.05059 45 4YZ 0.02892 0.21347 -0.01993 -0.01030 0.04001 46 4 C 1S -0.02207 -0.00224 -0.00615 -0.01935 0.01231 47 2S -0.53049 -0.16950 0.00664 -0.17771 -0.02696 48 2PX 0.05543 0.00966 0.01712 0.02295 0.03146 49 2PY 0.05378 0.05528 -0.01605 0.12534 -0.05021 50 2PZ 0.08159 0.12240 0.01374 0.12015 0.01865 51 3S 3.08364 -0.04945 0.05220 0.24624 -0.01643 52 3PX -0.43172 0.01264 -0.12669 -0.09925 -0.17019 53 3PY 1.04711 -0.19253 0.08092 0.33091 0.14699 54 3PZ -1.67955 -0.18514 -0.12037 -0.17729 -0.18757 55 4XX -0.13809 -0.10671 -0.03285 -0.24704 0.08021 56 4YY 0.02979 -0.06313 -0.02596 0.15667 -0.08615 57 4ZZ 0.19134 0.12060 0.03265 0.08699 0.03115 58 4XY 0.48401 -0.12172 0.02241 -0.36961 0.04070 59 4XZ -0.08031 -0.13446 0.09360 -0.06393 -0.11007 60 4YZ -0.10219 0.28031 -0.03547 0.28498 -0.01331 61 5 H 1S -0.15282 -0.10654 -0.01246 -0.06324 -0.10475 62 2S -0.42734 0.05583 0.08084 -0.13441 -0.09624 63 6 H 1S 0.15284 0.10654 -0.01248 0.06327 0.10473 64 2S 0.42740 -0.05584 0.08080 0.13444 0.09624 65 7 C 1S 0.01744 -0.01719 0.00515 -0.00181 0.02235 66 2S 0.14270 -0.44091 0.06107 0.22892 -0.35392 67 2PX -0.01161 -0.01069 -0.00497 0.01455 -0.06220 68 2PY 0.02772 -0.04025 0.00819 0.02389 0.15988 69 2PZ -0.01180 -0.08132 -0.00211 0.07646 -0.05019 70 3S -0.96307 1.61313 -0.16445 -0.42871 -0.73738 71 3PX 0.15297 0.16374 0.17060 -0.03868 -0.87767 72 3PY 0.04507 -0.69899 -0.12243 0.27041 0.88685 73 3PZ -0.34002 0.49635 -0.07452 -0.12744 0.01819 74 4XX 0.05743 0.13134 0.28687 -0.09379 -0.28435 75 4YY -0.03898 0.02816 -0.01441 -0.01158 -0.24199 76 4ZZ -0.03234 -0.07823 -0.26958 0.05678 0.61373 77 4XY 0.00942 -0.06408 0.06489 0.03264 0.30929 78 4XZ 0.15851 -0.02659 -0.08971 0.01754 0.09900 79 4YZ -0.02576 0.07697 -0.00933 -0.05587 -0.17814 80 8 H 1S 0.01839 0.06540 0.12758 -0.05350 -0.26053 81 2S 0.04938 0.13951 0.00866 -0.06810 -0.17991 82 9 C 1S -0.01743 0.01719 0.00515 0.00181 -0.02235 83 2S -0.14248 0.44090 0.06114 -0.22888 0.35387 84 2PX 0.01159 0.01069 -0.00496 -0.01455 0.06219 85 2PY 0.02780 -0.04025 -0.00821 0.02390 0.15986 86 2PZ 0.01181 0.08132 -0.00208 -0.07646 0.05018 87 3S 0.96280 -1.61312 -0.16462 0.42867 0.73742 88 3PX -0.15305 -0.16377 0.17051 0.03874 0.87773 89 3PY 0.04493 -0.69895 0.12225 0.27043 0.88686 90 3PZ 0.33977 -0.49635 -0.07456 0.12741 -0.01814 91 4XX -0.05736 -0.13134 0.28682 0.09393 0.28439 92 4YY 0.03892 -0.02816 -0.01444 0.01156 0.24199 93 4ZZ 0.03229 0.07823 -0.26952 -0.05690 -0.61376 94 4XY 0.00943 -0.06409 -0.06493 0.03262 0.30930 95 4XZ -0.15855 0.02659 -0.08973 -0.01759 -0.09901 96 4YZ -0.02566 0.07696 0.00938 -0.05587 -0.17813 97 10 H 1S -0.01843 -0.06540 0.12754 0.05355 0.26057 98 2S -0.04946 -0.13950 0.00861 0.06809 0.17991 99 11 H 1S -0.07682 0.17541 0.07555 -0.02729 -0.06064 100 2S -0.25345 -0.00209 -0.09309 0.13907 -0.05388 101 12 H 1S 0.07689 -0.17542 0.07554 0.02730 0.06067 102 2S 0.25339 0.00209 -0.09303 -0.13907 0.05387 103 13 O 1S 0.00833 0.00679 0.00928 -0.00077 -0.00636 104 2S -0.22628 0.00443 -0.00025 0.06611 -0.22467 105 2PX 0.10355 0.03495 0.05290 -0.02856 -0.01949 106 2PY 0.03061 0.00526 0.00265 0.00367 0.07714 107 2PZ -0.02766 0.00504 -0.04019 -0.01663 0.06488 108 3S 0.40571 -0.31764 -0.14709 -0.05169 0.63856 109 3PX -0.33560 0.03792 -0.16144 0.05129 0.07170 110 3PY -0.03612 0.08045 0.09942 -0.00873 -0.36080 111 3PZ 0.07782 0.03622 0.19950 0.03094 -0.27200 112 4XX 0.00283 0.02801 0.19038 -0.06286 -0.33756 113 4YY -0.09377 0.00241 -0.03548 -0.01028 0.12422 114 4ZZ 0.09372 0.00233 -0.11259 0.06959 0.15842 115 4XY 0.07890 0.05791 0.23279 -0.00107 0.01088 116 4XZ -0.06092 0.09484 -0.10325 -0.08477 0.23422 117 4YZ -0.15022 -0.07541 -0.40114 0.00784 0.28061 118 14 C 1S 0.00000 0.00000 0.00019 0.00000 0.00000 119 2S -0.00004 0.00000 -0.06581 -0.00002 0.00001 120 2PX 0.00001 0.00000 -0.00559 0.00000 0.00000 121 2PY -0.02575 -0.00217 -0.00001 0.02893 -0.07766 122 2PZ 0.00000 0.00000 0.02307 0.00000 0.00000 123 3S 0.00007 -0.00001 0.15649 0.00006 -0.00002 124 3PX -0.00007 0.00000 -0.08334 -0.00003 0.00002 125 3PY 0.08861 -0.00615 0.00001 -0.00244 -0.06635 126 3PZ 0.00001 0.00001 -0.10290 -0.00003 -0.00001 127 4XX 0.00013 0.00000 -0.64933 -0.00014 0.00000 128 4YY 0.00004 0.00000 -0.00442 0.00001 -0.00001 129 4ZZ -0.00016 0.00000 0.67041 0.00014 0.00001 130 4XY 0.14322 0.06459 0.00000 -0.00583 0.01057 131 4XZ 0.00002 -0.00001 0.20035 0.00005 0.00000 132 4YZ -0.26072 -0.07575 -0.00001 -0.04335 0.06970 133 15 H 1S -0.00004 0.00000 0.36053 0.00008 0.00000 134 2S 0.00004 0.00000 -0.13997 -0.00003 -0.00001 135 16 H 1S 0.00008 0.00000 -0.34649 -0.00007 0.00000 136 2S -0.00006 0.00000 0.16756 0.00004 0.00001 137 17 O 1S -0.00833 -0.00679 0.00928 0.00078 0.00636 138 2S 0.22620 -0.00442 -0.00022 -0.06611 0.22466 139 2PX -0.10357 -0.03495 0.05288 0.02858 0.01949 140 2PY 0.03059 0.00526 -0.00266 0.00366 0.07715 141 2PZ 0.02766 -0.00504 -0.04019 0.01660 -0.06488 142 3S -0.40544 0.31765 -0.14710 0.05159 -0.63857 143 3PX 0.33552 -0.03791 -0.16139 -0.05136 -0.07171 144 3PY -0.03604 0.08045 -0.09941 -0.00878 -0.36081 145 3PZ -0.07787 -0.03622 0.19950 -0.03084 0.27199 146 4XX -0.00268 -0.02801 0.19032 0.06295 0.33757 147 4YY 0.09376 -0.00240 -0.03549 0.01026 -0.12425 148 4ZZ -0.09390 -0.00233 -0.11253 -0.06963 -0.15840 149 4XY 0.07896 0.05791 -0.23279 -0.00118 0.01088 150 4XZ 0.06088 -0.09484 -0.10329 0.08472 -0.23421 151 4YZ -0.15032 -0.07540 0.40112 0.00801 0.28062 152 18 C 1S 0.03350 0.02654 -0.01191 -0.07376 0.02401 153 2S 0.30502 -0.00230 -0.00736 -0.46061 0.18162 154 2PX -0.06315 0.00130 0.01245 0.06106 0.02362 155 2PY -0.00054 0.06750 -0.00807 -0.12109 0.02444 156 2PZ -0.04945 -0.03903 0.02357 0.02281 -0.01948 157 3S -2.20320 -0.43986 0.25176 2.83434 -0.90530 158 3PX -0.51911 -0.29086 0.14621 0.61713 -0.32702 159 3PY 0.34082 0.36312 0.02963 -0.67959 0.37900 160 3PZ -0.29335 -0.20003 0.05448 0.92335 -0.00436 161 4XX 0.19252 -0.07837 0.04003 0.12014 0.02501 162 4YY -0.03365 -0.16823 -0.07998 0.27678 -0.07791 163 4ZZ -0.19510 0.29578 0.01003 -0.41942 0.05518 164 4XY 0.11165 0.48152 0.00017 0.12128 0.08728 165 4XZ -0.10238 -0.15951 0.08776 0.35439 -0.02659 166 4YZ -0.18246 0.04474 -0.01507 0.05378 -0.00562 167 19 H 1S 0.04230 0.10635 0.01203 -0.09778 0.01708 168 2S 0.04493 -0.18496 0.02995 -0.04943 -0.10860 169 20 H 1S 0.15970 -0.15523 -0.02724 0.15473 0.05214 170 2S 0.04565 -0.04045 0.00668 0.06397 -0.00302 171 21 C 1S -0.03350 -0.02654 -0.01193 0.07376 -0.02402 172 2S -0.30490 0.00229 -0.00754 0.46062 -0.18167 173 2PX 0.06315 -0.00130 0.01248 -0.06106 -0.02362 174 2PY -0.00048 0.06749 0.00812 -0.12108 0.02443 175 2PZ 0.04947 0.03902 0.02358 -0.02280 0.01949 176 3S 2.20323 0.43983 0.25289 -2.83431 0.90544 177 3PX 0.51919 0.29088 0.14643 -0.61716 0.32711 178 3PY 0.34076 0.36312 -0.02938 -0.67960 0.37899 179 3PZ 0.29328 0.20001 0.05485 -0.92334 0.00438 180 4XX -0.19230 0.07839 0.04009 -0.12012 -0.02499 181 4YY 0.03349 0.16822 -0.07987 -0.27680 0.07789 182 4ZZ 0.19501 -0.29578 0.00986 0.41941 -0.05518 183 4XY 0.11170 0.48152 -0.00021 0.12128 0.08727 184 4XZ 0.10236 0.15950 0.08789 -0.35440 0.02664 185 4YZ -0.18239 0.04473 0.01502 0.05381 -0.00562 186 22 H 1S -0.15969 0.15522 -0.02717 -0.15473 -0.05215 187 2S -0.04570 0.04045 0.00669 -0.06397 0.00301 188 23 H 1S -0.04237 -0.10633 0.01198 0.09776 -0.01707 189 2S -0.04484 0.18495 0.02993 0.04944 0.10861 161 162 163 164 165 V V V V V Eigenvalues -- 2.45852 2.46221 2.51503 2.54841 2.59470 1 1 C 1S 0.00278 0.02284 0.02883 0.02675 0.00494 2 2S 0.18433 0.16673 0.44576 0.28694 -0.33124 3 2PX -0.01541 0.01044 -0.04598 -0.01441 -0.00135 4 2PY -0.01860 0.02168 0.07622 0.09316 -0.04577 5 2PZ -0.03706 -0.00285 -0.17218 -0.11354 0.14558 6 3S -0.44674 -0.94955 0.24583 0.13145 0.11106 7 3PX 0.04412 0.07600 -0.32268 -0.24329 0.13582 8 3PY -0.09463 -0.21286 0.35490 0.38843 -0.03305 9 3PZ 0.35758 0.38762 -0.26025 -0.31075 -0.03952 10 4XX 0.05727 0.15196 0.19007 0.18353 0.06843 11 4YY 0.02314 0.12934 -0.12441 -0.15340 0.00846 12 4ZZ -0.13438 -0.30166 -0.12184 -0.05057 0.02254 13 4XY 0.05401 -0.09883 0.03333 0.02815 0.01733 14 4XZ 0.00048 -0.20141 -0.10276 -0.13913 -0.06549 15 4YZ -0.09540 -0.09001 -0.14072 0.00515 0.12346 16 2 C 1S 0.00729 -0.05867 0.06455 0.03099 -0.01899 17 2S 0.04493 -0.15503 1.25682 1.00118 -0.01330 18 2PX 0.04638 -0.09033 0.05911 -0.02152 -0.01018 19 2PY -0.03958 -0.07956 -0.19777 -0.21273 -0.03179 20 2PZ -0.00742 -0.04945 0.02444 0.04007 0.04308 21 3S -0.02128 1.77853 -3.65307 -2.08471 0.35045 22 3PX 0.10246 -0.20403 0.14075 -0.04172 -0.09878 23 3PY 0.10524 -0.44733 1.88130 1.33029 -0.25648 24 3PZ 0.36428 0.09981 0.11678 -0.25983 -0.02274 25 4XX 0.06916 -0.12484 -0.07030 -0.10356 -0.01824 26 4YY -0.05087 0.39096 -0.03625 0.02822 -0.18709 27 4ZZ 0.00307 -0.29952 -0.11807 -0.15879 0.20189 28 4XY -0.16837 0.29269 -0.03277 0.14218 -0.01672 29 4XZ -0.04706 0.32767 -0.07596 -0.00209 0.18638 30 4YZ 0.02256 -0.09146 -0.02089 -0.04331 -0.04098 31 3 C 1S -0.00721 -0.05868 -0.06455 -0.03098 -0.01899 32 2S -0.04476 -0.15515 -1.25682 -1.00116 -0.01327 33 2PX -0.04626 -0.09037 -0.05910 0.02152 -0.01018 34 2PY -0.03968 0.07950 -0.19777 -0.21275 0.03180 35 2PZ 0.00749 -0.04941 -0.02444 -0.04009 0.04307 36 3S 0.01907 1.77861 3.65295 2.08453 0.35037 37 3PX -0.10224 -0.20402 -0.14073 0.04172 -0.09881 38 3PY 0.10467 0.44746 1.88123 1.33027 0.25643 39 3PZ -0.36445 0.09937 -0.11678 0.25988 -0.02275 40 4XX -0.06899 -0.12489 0.07030 0.10356 -0.01823 41 4YY 0.05038 0.39102 0.03621 -0.02820 -0.18709 42 4ZZ -0.00269 -0.29954 0.11811 0.15877 0.20186 43 4XY -0.16800 -0.29289 -0.03274 0.14218 0.01672 44 4XZ 0.04666 0.32769 0.07595 0.00206 0.18640 45 4YZ 0.02244 0.09150 -0.02091 -0.04332 0.04098 46 4 C 1S -0.00281 0.02284 -0.02883 -0.02675 0.00494 47 2S -0.18453 0.16648 -0.44582 -0.28699 -0.33126 48 2PX 0.01539 0.01046 0.04599 0.01440 -0.00135 49 2PY -0.01857 -0.02172 0.07621 0.09313 0.04577 50 2PZ 0.03706 -0.00281 0.17219 0.11353 0.14558 51 3S 0.44797 -0.94901 -0.24572 -0.13137 0.11122 52 3PX -0.04421 0.07595 0.32266 0.24328 0.13582 53 3PY -0.09491 0.21278 0.35492 0.38845 0.03309 54 3PZ -0.35808 0.38719 0.26016 0.31069 -0.03958 55 4XX -0.05746 0.15191 -0.19008 -0.18356 0.06843 56 4YY -0.02331 0.12928 0.12441 0.15342 0.00848 57 4ZZ 0.13476 -0.30147 0.12187 0.05059 0.02252 58 4XY 0.05389 0.09897 0.03332 0.02815 -0.01730 59 4XZ -0.00022 -0.20142 0.10278 0.13913 -0.06549 60 4YZ -0.09552 0.08985 -0.14073 0.00518 -0.12346 61 5 H 1S 0.05263 0.24199 0.14205 0.08350 -0.05029 62 2S -0.07881 -0.07119 -0.04211 0.02039 -0.01202 63 6 H 1S -0.05295 0.24192 -0.14207 -0.08349 -0.05029 64 2S 0.07890 -0.07109 0.04215 -0.02037 -0.01201 65 7 C 1S 0.01155 -0.00061 -0.05245 -0.03561 0.02893 66 2S -0.04538 -0.03505 -0.75133 -0.66401 0.03269 67 2PX -0.05027 0.07779 -0.13401 -0.05340 -0.16733 68 2PY 0.02939 -0.00335 -0.13393 -0.01149 -0.12890 69 2PZ -0.02210 -0.00024 -0.16639 -0.07233 -0.05465 70 3S -0.35682 0.05204 3.54929 2.23951 -0.59572 71 3PX 0.10201 -0.09198 0.63225 -0.45513 -0.40621 72 3PY 0.37115 0.04220 -1.49449 -0.70523 0.22551 73 3PZ 0.04081 -0.06907 1.68597 0.56166 -0.43924 74 4XX 0.13695 0.08386 -0.12266 0.20542 -0.12559 75 4YY -0.04379 -0.02292 0.16993 0.00763 0.09068 76 4ZZ -0.04313 -0.05464 0.08412 -0.12168 0.06601 77 4XY 0.21131 0.00290 -0.23798 0.35530 0.05592 78 4XZ -0.07593 -0.04359 -0.09328 -0.24796 -0.33179 79 4YZ -0.23434 0.00531 0.22298 -0.26976 0.01828 80 8 H 1S -0.01990 -0.00648 0.15774 -0.07873 0.02124 81 2S -0.08711 -0.05377 0.53081 0.09023 -0.18038 82 9 C 1S -0.01155 -0.00063 0.05245 0.03560 0.02893 83 2S 0.04544 -0.03484 0.75136 0.66397 0.03268 84 2PX 0.05018 0.07787 0.13399 0.05340 -0.16733 85 2PY 0.02938 0.00339 -0.13393 -0.01150 0.12890 86 2PZ 0.02210 -0.00018 0.16639 0.07233 -0.05464 87 3S 0.35673 0.05217 -3.54936 -2.23948 -0.59572 88 3PX -0.10186 -0.09208 -0.63228 0.45508 -0.40629 89 3PY 0.37120 -0.04181 -1.49439 -0.70522 -0.22553 90 3PZ -0.04070 -0.06930 -1.68597 -0.56167 -0.43927 91 4XX -0.13706 0.08370 0.12263 -0.20538 -0.12558 92 4YY 0.04382 -0.02285 -0.16994 -0.00762 0.09068 93 4ZZ 0.04319 -0.05464 -0.08409 0.12164 0.06600 94 4XY 0.21131 -0.00264 -0.23799 0.35527 -0.05594 95 4XZ 0.07599 -0.04349 0.09329 0.24793 -0.33181 96 4YZ -0.23434 -0.00559 0.22299 -0.26977 -0.01827 97 10 H 1S 0.01992 -0.00646 -0.15774 0.07874 0.02124 98 2S 0.08719 -0.05370 -0.53075 -0.09024 -0.18042 99 11 H 1S -0.06031 -0.34312 0.00449 0.11396 0.10022 100 2S 0.06049 0.13320 0.34069 0.31225 0.07053 101 12 H 1S 0.06073 -0.34303 -0.00446 -0.11396 0.10022 102 2S -0.06067 0.13314 -0.34073 -0.31223 0.07054 103 13 O 1S 0.00184 0.00627 0.00253 0.00053 -0.05318 104 2S -0.05517 -0.00213 0.06125 -0.10223 -0.85922 105 2PX 0.02036 -0.00666 0.00923 0.02396 -0.01058 106 2PY 0.02931 0.01686 0.01295 0.02702 0.10172 107 2PZ -0.01430 -0.02172 -0.00464 0.01365 -0.01974 108 3S 0.03037 -0.09243 -0.82839 0.01478 2.75807 109 3PX -0.00731 -0.00099 0.31675 0.07313 -0.18876 110 3PY -0.11535 0.01098 0.06389 -0.10283 -1.20380 111 3PZ 0.07850 0.03772 0.05379 0.00162 0.03558 112 4XX 0.20516 0.02697 -0.19148 0.16232 -0.23320 113 4YY 0.04494 0.03660 0.07569 0.13389 0.41771 114 4ZZ -0.24382 -0.02399 0.15473 -0.28102 -0.43607 115 4XY 0.00352 0.03790 0.04937 0.06570 0.07624 116 4XZ -0.08707 -0.06641 0.33869 -0.00605 0.20736 117 4YZ 0.06633 -0.09215 -0.06445 0.05600 -0.08549 118 14 C 1S 0.00000 -0.00179 0.00000 0.00000 0.07924 119 2S 0.00010 -0.16504 0.00002 0.00000 -0.30886 120 2PX -0.00003 0.04956 -0.00001 0.00001 0.37042 121 2PY -0.01934 -0.00002 -0.08636 -0.04162 -0.00001 122 2PZ -0.00001 0.01366 -0.00001 0.00001 0.34567 123 3S -0.00012 0.21309 -0.00001 -0.00006 -2.09103 124 3PX 0.00016 -0.24778 0.00001 0.00004 0.83667 125 3PY -0.03112 -0.00003 -0.12334 -0.06923 -0.00001 126 3PZ -0.00001 0.00752 0.00000 0.00001 0.49613 127 4XX 0.00011 -0.17593 0.00001 -0.00001 0.00526 128 4YY -0.00002 0.04829 0.00000 0.00001 0.08302 129 4ZZ -0.00012 0.17658 -0.00002 0.00001 0.08541 130 4XY -0.10625 -0.00005 0.22071 -0.02357 0.00001 131 4XZ -0.00005 0.07114 0.00001 -0.00002 -0.59919 132 4YZ 0.16748 0.00010 -0.07534 0.19581 0.00000 133 15 H 1S -0.00008 0.12321 -0.00001 0.00000 -0.04785 134 2S -0.00003 0.04316 0.00000 -0.00001 0.06088 135 16 H 1S 0.00009 -0.14039 0.00001 0.00000 0.09119 136 2S -0.00002 0.02934 -0.00001 0.00001 0.08917 137 17 O 1S -0.00185 0.00627 -0.00253 -0.00054 -0.05318 138 2S 0.05518 -0.00203 -0.06124 0.10220 -0.85923 139 2PX -0.02035 -0.00669 -0.00923 -0.02396 -0.01058 140 2PY 0.02933 -0.01682 0.01296 0.02702 -0.10172 141 2PZ 0.01432 -0.02171 0.00464 -0.01365 -0.01974 142 3S -0.03029 -0.09246 0.82836 -0.01466 2.75811 143 3PX 0.00731 -0.00100 -0.31675 -0.07314 -0.18875 144 3PY -0.11535 -0.01116 0.06387 -0.10278 1.20382 145 3PZ -0.07856 0.03765 -0.05379 -0.00162 0.03562 146 4XX -0.20520 0.02675 0.19147 -0.16232 -0.23319 147 4YY -0.04498 0.03652 -0.07571 -0.13386 0.41771 148 4ZZ 0.24385 -0.02370 -0.15470 0.28099 -0.43608 149 4XY 0.00356 -0.03788 0.04938 0.06569 -0.07624 150 4XZ 0.08715 -0.06637 -0.33868 0.00605 0.20735 151 4YZ 0.06618 0.09225 -0.06446 0.05599 0.08552 152 18 C 1S -0.03320 0.03222 -0.07337 -0.00604 0.01468 153 2S -0.09593 0.18623 -0.79797 -0.02137 0.05043 154 2PX 0.00944 -0.06475 0.05961 0.13049 -0.04277 155 2PY -0.07478 -0.04919 -0.01245 0.04635 -0.05073 156 2PZ 0.01337 -0.08501 0.04854 -0.00380 -0.02754 157 3S 0.95459 -0.90564 4.24439 1.01690 -0.31803 158 3PX 0.60195 -0.48057 0.95263 -0.42539 -0.17454 159 3PY -0.33781 -0.09216 -1.08741 -0.22565 0.00170 160 3PZ -0.24946 -0.26968 0.63765 0.79366 -0.08873 161 4XX -0.49778 -0.02043 -0.03672 0.30178 -0.03589 162 4YY 0.19445 0.10450 0.07110 -0.10421 -0.00207 163 4ZZ 0.25606 -0.08814 0.09134 -0.19408 0.06021 164 4XY 0.13740 -0.10597 -0.17634 -0.11445 -0.08910 165 4XZ 0.25928 -0.43507 0.08727 -0.20144 -0.07377 166 4YZ -0.35806 -0.04446 -0.26933 0.01650 -0.02234 167 19 H 1S 0.39745 -0.10907 -0.16622 -0.38446 -0.02953 168 2S 0.03367 -0.03378 -0.01260 -0.22538 -0.00400 169 20 H 1S -0.40627 0.04847 -0.33324 0.19916 0.00544 170 2S 0.06995 0.01147 0.04064 0.11679 -0.02098 171 21 C 1S 0.03316 0.03226 0.07337 0.00603 0.01468 172 2S 0.09569 0.18631 0.79797 0.02135 0.05046 173 2PX -0.00937 -0.06476 -0.05961 -0.13048 -0.04276 174 2PY -0.07485 0.04910 -0.01245 0.04635 0.05073 175 2PZ -0.01327 -0.08502 -0.04853 0.00381 -0.02754 176 3S -0.95350 -0.90663 -4.24435 -1.01683 -0.31810 177 3PX -0.60135 -0.48125 -0.95265 0.42539 -0.17456 178 3PY -0.33787 0.09178 -1.08739 -0.22569 -0.00170 179 3PZ 0.24981 -0.26926 -0.63760 -0.79368 -0.08873 180 4XX 0.49779 -0.01979 0.03670 -0.30176 -0.03588 181 4YY -0.19459 0.10426 -0.07110 0.10423 -0.00209 182 4ZZ -0.25592 -0.08848 -0.09130 0.19405 0.06021 183 4XY 0.13723 0.10612 -0.17635 -0.11444 0.08912 184 4XZ -0.25877 -0.43536 -0.08725 0.20147 -0.07378 185 4YZ -0.35811 0.04398 -0.26932 0.01650 0.02235 186 22 H 1S 0.40621 0.04901 0.33323 -0.19916 0.00544 187 2S -0.06996 0.01138 -0.04064 -0.11681 -0.02097 188 23 H 1S -0.39731 -0.10958 0.16623 0.38446 -0.02954 189 2S -0.03362 -0.03380 0.01260 0.22538 -0.00400 166 167 168 169 170 V V V V V Eigenvalues -- 2.63290 2.65853 2.68554 2.69546 2.70089 1 1 C 1S 0.03545 0.09154 -0.00450 -0.02787 0.05071 2 2S 0.11402 0.31519 -0.01573 0.05848 0.06234 3 2PX 0.08415 0.03367 0.02756 -0.10002 0.01243 4 2PY -0.28054 0.20394 -0.11842 0.06393 0.25803 5 2PZ 0.27846 0.11102 0.00533 -0.24044 0.01535 6 3S -1.08644 -4.71659 0.52980 1.12668 -1.95239 7 3PX 0.13950 0.70211 0.16151 -0.14373 0.11791 8 3PY -0.01469 1.45992 -0.51946 0.41033 0.73489 9 3PZ 0.59035 1.69764 0.03019 -0.50755 0.52675 10 4XX 0.27039 0.51693 -0.15047 -0.09641 0.23078 11 4YY -0.13485 -0.47753 0.23346 -0.19858 -0.48611 12 4ZZ -0.18665 -0.06287 -0.02503 0.41938 0.26880 13 4XY 0.08673 -0.09052 0.27896 -0.08760 0.29920 14 4XZ -0.00766 -0.33017 -0.25955 0.31831 -0.14643 15 4YZ 0.36434 -0.17768 0.24245 -0.17000 -0.00240 16 2 C 1S -0.05187 -0.04732 -0.00868 0.00432 0.01676 17 2S 0.03277 -0.51739 0.17108 -0.01759 -0.16121 18 2PX 0.01496 0.05983 0.04445 -0.16369 0.07146 19 2PY -0.13887 0.01881 -0.08509 0.07748 0.06866 20 2PZ 0.17557 0.16447 0.09830 -0.28879 0.15729 21 3S 1.38423 3.08763 0.07278 -0.43013 0.39020 22 3PX -0.01759 -0.12310 -0.28607 -0.59447 0.20869 23 3PY -0.62317 -1.63679 0.09048 0.12702 -0.39703 24 3PZ 0.36034 0.49320 0.09778 -0.92076 0.24791 25 4XX -0.07999 -0.19296 -0.16684 0.36227 -0.24843 26 4YY -0.39047 0.18058 0.03162 -0.23690 0.09167 27 4ZZ 0.40193 0.08658 0.16506 -0.19515 0.24052 28 4XY -0.08049 0.01496 0.21651 0.30886 -0.00552 29 4XZ 0.56974 0.16836 -0.11266 0.15593 -0.26321 30 4YZ -0.18067 -0.21317 -0.00742 0.62536 -0.03741 31 3 C 1S -0.05187 0.04733 0.00868 0.00433 -0.01675 32 2S 0.03278 0.51739 -0.17107 -0.01780 0.16118 33 2PX 0.01495 -0.05985 -0.04431 -0.16372 -0.07150 34 2PY 0.13887 0.01879 -0.08504 -0.07757 0.06863 35 2PZ 0.17554 -0.16452 -0.09805 -0.28883 -0.15737 36 3S 1.38398 -3.08789 -0.07249 -0.42990 -0.39042 37 3PX -0.01758 0.12305 0.28660 -0.59420 -0.20880 38 3PY 0.62300 -1.63691 0.09057 -0.12673 -0.39711 39 3PZ 0.36029 -0.49335 -0.09700 -0.92075 -0.24811 40 4XX -0.07991 0.19300 0.16653 0.36235 0.24853 41 4YY -0.39049 -0.18055 -0.03140 -0.23690 -0.09165 42 4ZZ 0.40188 -0.08665 -0.16490 -0.19525 -0.24063 43 4XY 0.08052 0.01492 0.21679 -0.30867 -0.00560 44 4XZ 0.56978 -0.16844 0.11249 0.15598 0.26316 45 4YZ 0.18064 -0.21325 -0.00688 -0.62535 -0.03755 46 4 C 1S 0.03543 -0.09155 0.00452 -0.02785 -0.05072 47 2S 0.11396 -0.31520 0.01569 0.05854 -0.06232 48 2PX 0.08415 -0.03370 -0.02748 -0.10004 -0.01246 49 2PY 0.28061 0.20389 -0.11837 -0.06409 0.25798 50 2PZ 0.27847 -0.11108 -0.00514 -0.24043 -0.01543 51 3S -1.08570 4.71686 -0.53072 1.12548 1.95270 52 3PX 0.13941 -0.70215 -0.16139 -0.14381 -0.11795 53 3PY 0.01499 1.45990 -0.51912 -0.41103 0.73482 54 3PZ 0.59012 -1.69771 -0.02977 -0.50735 -0.52687 55 4XX 0.27030 -0.51696 0.15054 -0.09618 -0.23083 56 4YY -0.13470 0.47754 -0.23329 -0.19892 0.48609 57 4ZZ -0.18671 0.06291 0.02467 0.41944 -0.26871 58 4XY -0.08669 -0.09050 0.27888 0.08778 0.29923 59 4XZ -0.00759 0.33020 0.25929 0.31850 0.14650 60 4YZ -0.36435 -0.17760 0.24231 0.17021 -0.00229 61 5 H 1S -0.09755 0.21311 -0.07168 -0.12879 -0.03622 62 2S -0.06973 -0.54922 0.07502 0.11442 -0.11653 63 6 H 1S -0.09757 -0.21311 0.07179 -0.12871 0.03621 64 2S -0.06965 0.54922 -0.07512 0.11430 0.11655 65 7 C 1S -0.00740 0.02835 0.03040 -0.00373 -0.03089 66 2S -0.13447 -0.01264 -0.08605 -0.01231 -0.07247 67 2PX 0.09616 0.09863 -0.06044 0.04095 -0.01477 68 2PY 0.03296 0.22607 0.14238 0.01522 -0.20927 69 2PZ -0.01806 0.01274 -0.03746 0.02660 -0.03796 70 3S 0.31704 -0.80303 -0.80684 0.13239 1.06259 71 3PX 0.09044 0.28587 -0.06674 0.06456 -0.02415 72 3PY 0.00488 0.49714 0.40248 0.01710 -0.72536 73 3PZ 0.18381 0.11586 0.06444 0.03495 0.14234 74 4XX 0.01823 0.21034 0.15757 0.03083 -0.27672 75 4YY -0.00750 -0.44974 -0.31144 -0.01527 0.45842 76 4ZZ 0.02583 0.23198 0.18617 0.01082 -0.13409 77 4XY -0.06196 0.00072 -0.02772 0.03053 -0.00429 78 4XZ 0.13571 0.14523 -0.10578 0.05307 0.03565 79 4YZ -0.00027 0.02989 0.15127 0.01265 -0.14515 80 8 H 1S -0.06607 0.04619 0.13313 -0.00803 -0.12059 81 2S 0.08299 0.01459 -0.03312 -0.03159 0.22320 82 9 C 1S -0.00740 -0.02835 -0.03040 -0.00376 0.03089 83 2S -0.13443 0.01266 0.08607 -0.01227 0.07246 84 2PX 0.09616 -0.09862 0.06042 0.04100 0.01475 85 2PY -0.03294 0.22607 0.14238 -0.01508 -0.20927 86 2PZ -0.01806 -0.01272 0.03745 0.02662 0.03796 87 3S 0.31706 0.80303 0.80672 0.13332 -1.06261 88 3PX 0.09049 -0.28586 0.06672 0.06465 0.02411 89 3PY -0.00484 0.49713 0.40251 -0.01659 -0.72535 90 3PZ 0.18380 -0.11588 -0.06445 0.03495 -0.14237 91 4XX 0.01820 -0.21034 -0.15759 0.03066 0.27672 92 4YY -0.00745 0.44974 0.31145 -0.01495 -0.45842 93 4ZZ 0.02580 -0.23198 -0.18618 0.01064 0.13409 94 4XY 0.06200 0.00073 -0.02769 -0.03055 -0.00431 95 4XZ 0.13572 -0.14523 0.10575 0.05318 -0.03566 96 4YZ 0.00025 0.02990 0.15128 -0.01249 -0.14515 97 10 H 1S -0.06607 -0.04618 -0.13311 -0.00817 0.12058 98 2S 0.08300 -0.01463 0.03315 -0.03150 -0.22320 99 11 H 1S 0.21000 0.06278 0.04387 0.13701 0.01775 100 2S 0.01886 -0.30915 -0.07308 -0.07349 -0.11234 101 12 H 1S 0.20999 -0.06280 -0.04399 0.13698 -0.01776 102 2S 0.01890 0.30913 0.07315 -0.07347 0.11233 103 13 O 1S 0.01672 0.03423 0.00352 0.00524 -0.01773 104 2S 0.31761 0.21115 -0.07625 0.00127 -0.19117 105 2PX -0.00729 0.04125 0.03339 0.01512 -0.02101 106 2PY -0.03192 0.02008 0.00968 -0.00921 -0.00170 107 2PZ 0.00070 -0.00686 0.01972 -0.00432 -0.01402 108 3S -1.01836 -0.87094 0.11852 -0.07203 0.54162 109 3PX 0.11610 -0.07661 -0.13820 0.05681 0.14024 110 3PY 0.40852 0.30030 -0.02497 0.02463 -0.24671 111 3PZ -0.01812 -0.01608 -0.10397 0.08816 0.09948 112 4XX 0.05865 0.05394 0.03414 -0.01334 -0.09907 113 4YY -0.16257 -0.14825 -0.03457 0.03566 0.15049 114 4ZZ 0.18020 0.22799 0.01152 0.00512 -0.08034 115 4XY -0.03908 0.06179 0.05136 -0.07665 -0.11442 116 4XZ -0.03352 -0.15815 0.06353 -0.04858 0.11896 117 4YZ 0.04109 0.05220 0.02813 -0.03163 -0.09230 118 14 C 1S -0.02820 0.00000 0.00000 0.00509 0.00000 119 2S 0.02164 0.00000 -0.00002 0.04200 0.00001 120 2PX -0.10630 0.00001 0.00000 0.00354 0.00000 121 2PY 0.00001 0.23755 0.02858 0.00003 -0.26342 122 2PZ -0.12241 0.00001 -0.00001 0.01812 0.00000 123 3S 0.82273 -0.00003 0.00009 -0.14150 -0.00008 124 3PX -0.39885 0.00003 -0.00004 0.09478 0.00002 125 3PY 0.00002 0.38395 0.07610 0.00005 -0.32356 126 3PZ -0.13748 0.00001 0.00001 -0.03407 0.00000 127 4XX 0.03506 -0.00002 -0.00002 0.02743 0.00002 128 4YY -0.06656 0.00003 0.00003 -0.03738 -0.00004 129 4ZZ 0.00601 -0.00002 0.00000 -0.02050 0.00002 130 4XY -0.00002 -0.28769 -0.03962 -0.00003 0.29469 131 4XZ 0.21439 -0.00002 0.00001 -0.01654 0.00000 132 4YZ -0.00001 -0.31458 -0.05467 -0.00003 0.25011 133 15 H 1S 0.00961 0.00000 0.00001 -0.01943 0.00000 134 2S 0.02430 -0.00001 0.00001 -0.02392 0.00000 135 16 H 1S -0.05740 0.00001 -0.00001 0.03386 0.00000 136 2S -0.07441 0.00000 -0.00002 0.03107 0.00001 137 17 O 1S 0.01672 -0.03423 -0.00353 0.00524 0.01773 138 2S 0.31762 -0.21118 0.07627 0.00132 0.19113 139 2PX -0.00730 -0.04125 -0.03341 0.01509 0.02101 140 2PY 0.03192 0.02007 0.00967 0.00922 -0.00169 141 2PZ 0.00070 0.00686 -0.01971 -0.00434 0.01402 142 3S -1.01834 0.87100 -0.11852 -0.07212 -0.54149 143 3PX 0.11611 0.07660 0.13816 0.05695 -0.14025 144 3PY -0.40852 0.30033 -0.02498 -0.02465 -0.24667 145 3PZ -0.01813 0.01611 0.10389 0.08826 -0.09948 146 4XX 0.05863 -0.05396 -0.03414 -0.01338 0.09908 147 4YY -0.16257 0.14828 0.03455 0.03570 -0.15050 148 4ZZ 0.18020 -0.22800 -0.01151 0.00512 0.08033 149 4XY 0.03910 0.06178 0.05130 0.07672 -0.11439 150 4XZ -0.03350 0.15813 -0.06350 -0.04862 -0.11893 151 4YZ -0.04110 0.05222 0.02810 0.03167 -0.09229 152 18 C 1S 0.02363 0.02329 -0.05014 0.03813 -0.00716 153 2S -0.05193 0.08735 0.02076 -0.08337 0.14493 154 2PX -0.11307 -0.07837 -0.00329 -0.15153 0.07216 155 2PY -0.10391 0.01495 -0.20707 -0.05623 0.03673 156 2PZ -0.09529 -0.05599 0.01561 -0.11311 0.04039 157 3S -0.38459 -1.61391 1.00795 -0.72928 -0.34787 158 3PX -0.22002 -0.24516 -0.00583 -0.28606 -0.05568 159 3PY 0.02510 0.41263 -0.76023 -0.23867 0.50826 160 3PZ -0.10809 -0.33108 -0.21468 -0.22847 0.18247 161 4XX -0.08070 -0.03251 -0.36487 -0.11560 -0.03854 162 4YY -0.02771 -0.05031 0.63550 0.13695 -0.07446 163 4ZZ 0.18319 0.10445 -0.40281 0.04540 0.03803 164 4XY -0.17963 0.06895 0.07940 -0.17796 0.27702 165 4XZ -0.12837 0.00584 -0.03989 -0.28816 0.22650 166 4YZ -0.10544 0.03958 0.12649 -0.16653 0.25677 167 19 H 1S -0.04124 0.10355 0.07556 -0.00893 0.08902 168 2S -0.03336 0.00445 -0.00869 0.00809 -0.14022 169 20 H 1S -0.07234 0.00800 0.07833 -0.04884 0.10662 170 2S 0.06224 0.05628 -0.08950 -0.01765 -0.04157 171 21 C 1S 0.02363 -0.02329 0.05011 0.03817 0.00717 172 2S -0.05198 -0.08735 -0.02069 -0.08334 -0.14494 173 2PX -0.11308 0.07837 0.00343 -0.15152 -0.07218 174 2PY 0.10392 0.01494 -0.20712 0.05604 0.03672 175 2PZ -0.09528 0.05600 -0.01550 -0.11312 -0.04039 176 3S -0.38434 1.61391 -1.00728 -0.73039 0.34779 177 3PX -0.21993 0.24518 0.00607 -0.28608 0.05566 178 3PY -0.02496 0.41265 -0.76045 0.23785 0.50830 179 3PZ -0.10814 0.33107 0.21490 -0.22827 -0.18251 180 4XX -0.08072 0.03253 0.36498 -0.11530 0.03854 181 4YY -0.02769 0.05032 -0.63562 0.13636 0.07448 182 4ZZ 0.18321 -0.10448 0.40276 0.04581 -0.03805 183 4XY 0.17968 0.06894 0.07918 0.17799 0.27704 184 4XZ -0.12837 -0.00584 0.04016 -0.28807 -0.22654 185 4YZ 0.10548 0.03958 0.12635 0.16660 0.25679 186 22 H 1S -0.07238 -0.00799 -0.07829 -0.04890 -0.10662 187 2S 0.06222 -0.05629 0.08952 -0.01758 0.04155 188 23 H 1S -0.04124 -0.10355 -0.07555 -0.00897 -0.08902 189 2S -0.03332 -0.00445 0.00868 0.00808 0.14022 171 172 173 174 175 V V V V V Eigenvalues -- 2.73518 2.75551 2.83977 2.85338 2.86959 1 1 C 1S -0.00377 -0.04721 -0.01113 0.00235 -0.00771 2 2S -0.06094 -0.33419 -0.07632 -0.17611 0.05105 3 2PX -0.00348 -0.02729 -0.00418 0.03764 0.01410 4 2PY 0.02546 0.12732 0.02847 -0.01486 -0.00376 5 2PZ -0.01260 -0.13723 -0.01813 0.11985 -0.01990 6 3S 0.12442 3.80756 0.53792 -1.21854 0.09662 7 3PX -0.00070 -0.82274 -0.06806 0.34834 -0.03218 8 3PY -0.00981 -0.73693 -0.16486 -0.06324 0.07426 9 3PZ -0.06285 -1.92308 -0.28278 0.62615 -0.05467 10 4XX -0.01223 -0.19191 -0.01805 0.08911 -0.02499 11 4YY 0.01250 -0.18518 -0.04499 -0.03314 -0.04338 12 4ZZ 0.02055 0.37520 0.05667 -0.03428 0.02882 13 4XY -0.01922 0.18327 -0.03804 -0.11852 -0.01422 14 4XZ -0.02531 0.15626 0.02278 -0.08018 -0.00254 15 4YZ -0.02696 0.03406 -0.00739 0.00913 -0.02893 16 2 C 1S -0.00360 0.08033 -0.00174 -0.05319 -0.00934 17 2S -0.05602 0.88640 0.07786 -0.90313 -0.07444 18 2PX -0.00524 0.07532 0.01096 0.03428 0.00021 19 2PY 0.00893 -0.00327 -0.00630 0.08643 0.01451 20 2PZ -0.01716 -0.11321 -0.06094 0.02171 -0.02444 21 3S 0.13290 -4.65245 -0.31677 2.77899 0.31385 22 3PX -0.01525 0.39305 0.07810 0.38067 -0.10306 23 3PY -0.00250 2.15522 0.18870 -1.31929 -0.12024 24 3PZ -0.12184 -0.18115 0.00108 0.23315 -0.25046 25 4XX 0.02256 -0.05514 0.03774 0.14032 0.04428 26 4YY 0.01994 -0.16920 -0.03745 0.04584 -0.02563 27 4ZZ -0.02509 -0.00321 -0.06230 0.05544 -0.01563 28 4XY 0.03726 -0.15444 -0.03405 -0.16465 0.05531 29 4XZ -0.02216 -0.41423 -0.02566 0.02807 0.01746 30 4YZ 0.01660 0.16457 0.04056 -0.08174 0.06358 31 3 C 1S -0.00358 -0.08033 0.00174 0.05319 -0.00933 32 2S -0.05588 -0.88643 -0.07785 0.90314 -0.07437 33 2PX -0.00523 -0.07531 -0.01096 -0.03428 0.00021 34 2PY -0.00894 -0.00328 -0.00630 0.08644 -0.01451 35 2PZ -0.01718 0.11319 0.06094 -0.02171 -0.02444 36 3S 0.13214 4.65246 0.31673 -2.77901 0.31361 37 3PX -0.01518 -0.39307 -0.07810 -0.38065 -0.10306 38 3PY 0.00218 2.15522 0.18869 -1.31932 0.12013 39 3PZ -0.12186 0.18114 -0.00107 -0.23317 -0.25044 40 4XX 0.02254 0.05515 -0.03775 -0.14031 0.04427 41 4YY 0.01991 0.16923 0.03745 -0.04584 -0.02564 42 4ZZ -0.02509 0.00317 0.06230 -0.05544 -0.01563 43 4XY -0.03723 -0.15446 -0.03405 -0.16464 -0.05531 44 4XZ -0.02224 0.41419 0.02565 -0.02808 0.01746 45 4YZ -0.01663 0.16456 0.04056 -0.08173 -0.06357 46 4 C 1S -0.00377 0.04721 0.01113 -0.00235 -0.00772 47 2S -0.06100 0.33416 0.07632 0.17613 0.05107 48 2PX -0.00349 0.02729 0.00418 -0.03764 0.01410 49 2PY -0.02549 0.12730 0.02847 -0.01485 0.00376 50 2PZ -0.01262 0.13722 0.01813 -0.11985 -0.01991 51 3S 0.12500 -3.80753 -0.53791 1.21855 0.09670 52 3PX -0.00083 0.82274 0.06806 -0.34835 -0.03221 53 3PY 0.00990 -0.73695 -0.16487 -0.06324 -0.07425 54 3PZ -0.06315 1.92301 0.28277 -0.62613 -0.05471 55 4XX -0.01226 0.19189 0.01805 -0.08910 -0.02499 56 4YY 0.01245 0.18519 0.04499 0.03314 -0.04337 57 4ZZ 0.02063 -0.37518 -0.05667 0.03427 0.02881 58 4XY 0.01919 0.18329 -0.03804 -0.11853 0.01421 59 4XZ -0.02528 -0.15627 -0.02278 0.08019 -0.00254 60 4YZ 0.02695 0.03410 -0.00739 0.00913 0.02893 61 5 H 1S 0.02355 -0.10250 -0.00271 0.03392 0.00219 62 2S -0.00936 0.49597 0.08141 -0.12649 0.02664 63 6 H 1S 0.02353 0.10251 0.00271 -0.03393 0.00220 64 2S -0.00929 -0.49595 -0.08141 0.12647 0.02665 65 7 C 1S 0.03032 0.01236 0.04045 0.11354 0.03980 66 2S -0.05145 0.01260 0.14500 0.92948 -0.15557 67 2PX -0.24507 -0.08828 0.00941 -0.24722 -0.34735 68 2PY -0.16267 0.18000 0.28867 0.14049 -0.10568 69 2PZ -0.12038 0.03924 0.05543 0.01624 -0.20702 70 3S -0.68142 -0.46264 -1.88765 -6.26076 -1.13951 71 3PX -0.20697 -0.08355 -0.24718 -0.80036 -0.47133 72 3PY -0.18337 0.61046 0.88996 2.33321 -0.35634 73 3PZ -0.19769 0.08174 -0.46593 -2.16581 -0.37041 74 4XX -0.04171 0.25474 0.24362 0.00553 -0.26440 75 4YY -0.04337 -0.45802 -0.58761 -0.28954 0.21201 76 4ZZ 0.11684 0.10491 0.27829 0.08906 0.00467 77 4XY -0.23987 0.01260 -0.46099 0.16878 -0.17652 78 4XZ -0.18035 -0.14836 -0.01734 -0.35317 -0.40163 79 4YZ -0.14906 0.15662 -0.38832 0.44590 -0.12413 80 8 H 1S -0.00035 0.14491 -0.20798 0.31706 0.03299 81 2S 0.07345 -0.23123 -0.09078 -0.78277 0.04766 82 9 C 1S 0.03032 -0.01235 -0.04045 -0.11354 0.03979 83 2S -0.05144 -0.01260 -0.14500 -0.92944 -0.15563 84 2PX -0.24507 0.08824 -0.00939 0.24723 -0.34734 85 2PY 0.16267 0.18002 0.28867 0.14050 0.10571 86 2PZ -0.12036 -0.03926 -0.05542 -0.01623 -0.20701 87 3S -0.68137 0.46251 1.88769 6.26079 -1.13913 88 3PX -0.20702 0.08356 0.24724 0.80047 -0.47130 89 3PY 0.18333 0.61052 0.88993 2.33307 0.35650 90 3PZ -0.19769 -0.08174 0.46596 2.16582 -0.37026 91 4XX -0.04172 -0.25475 -0.24363 -0.00550 -0.26442 92 4YY -0.04340 0.45800 0.58764 0.28950 0.21204 93 4ZZ 0.11687 -0.10489 -0.27831 -0.08906 0.00468 94 4XY 0.23990 0.01265 -0.46096 0.16878 0.17652 95 4XZ -0.18034 0.14834 0.01734 0.35320 -0.40160 96 4YZ 0.14905 0.15665 -0.38830 0.44588 0.12415 97 10 H 1S -0.00036 -0.14489 0.20798 -0.31705 0.03298 98 2S 0.07342 0.23125 0.09077 0.78273 0.04769 99 11 H 1S -0.03801 -0.11001 -0.01646 0.03229 -0.00169 100 2S 0.02059 0.51365 0.09151 -0.21561 0.03580 101 12 H 1S -0.03803 0.10998 0.01646 -0.03229 -0.00169 102 2S 0.02067 -0.51364 -0.09151 0.21560 0.03582 103 13 O 1S -0.05282 0.01152 -0.03963 -0.02075 -0.00728 104 2S -0.47231 0.20329 -0.30076 -0.88276 -0.09030 105 2PX -0.00562 0.01333 -0.02567 0.05147 0.06061 106 2PY -0.05162 0.01094 -0.01313 0.05744 -0.05714 107 2PZ 0.00011 0.02567 -0.02155 0.00538 0.04160 108 3S 1.73669 -0.58386 1.25816 2.88280 0.32016 109 3PX -0.18120 -0.12571 0.01386 -0.70710 -1.16789 110 3PY -0.37616 0.21437 -0.36021 -0.98716 0.34348 111 3PZ -0.04142 -0.16766 0.10889 -0.10415 -0.79041 112 4XX 0.24454 0.10109 0.08378 0.02782 0.35603 113 4YY -0.40948 -0.14964 -0.08176 0.28378 -0.33293 114 4ZZ -0.07528 0.03484 -0.17919 -0.23007 0.00728 115 4XY -0.18843 0.17386 -0.41456 0.10634 0.65174 116 4XZ 0.58796 -0.05751 0.23043 0.13442 0.23650 117 4YZ -0.19212 0.13084 -0.28760 -0.11513 0.45840 118 14 C 1S 0.05042 0.00000 0.00000 0.00000 -0.08259 119 2S -0.06206 0.00000 0.00000 -0.00001 0.15470 120 2PX 0.15252 0.00001 0.00000 0.00001 -0.27040 121 2PY 0.00000 0.28423 -0.46018 -0.46937 -0.00002 122 2PZ 0.14938 0.00001 0.00000 0.00000 -0.25161 123 3S -1.25087 -0.00008 -0.00006 -0.00005 1.98893 124 3PX 0.18396 0.00002 0.00001 0.00002 -0.40565 125 3PY 0.00001 0.33195 -0.43727 -0.26974 -0.00001 126 3PZ 0.10875 0.00002 -0.00001 -0.00001 -0.33441 127 4XX 0.43618 0.00002 0.00002 0.00001 -0.28376 128 4YY -0.76220 -0.00003 -0.00004 -0.00002 0.46048 129 4ZZ 0.41404 0.00002 0.00003 0.00002 -0.25617 130 4XY -0.00001 -0.31311 0.30583 0.44969 0.00002 131 4XZ 0.02231 -0.00001 0.00001 0.00000 0.18879 132 4YZ -0.00003 -0.23913 0.37376 0.27546 0.00003 133 15 H 1S -0.08212 0.00000 0.00000 0.00000 0.00110 134 2S 0.18918 0.00001 0.00000 -0.00001 -0.13784 135 16 H 1S -0.07394 -0.00001 0.00000 0.00000 -0.04682 136 2S 0.21980 0.00001 0.00001 0.00002 -0.13568 137 17 O 1S -0.05282 -0.01153 0.03963 0.02075 -0.00727 138 2S -0.47230 -0.20335 0.30076 0.88273 -0.09025 139 2PX -0.00563 -0.01333 0.02567 -0.05147 0.06061 140 2PY 0.05162 0.01095 -0.01313 0.05743 0.05714 141 2PZ 0.00011 -0.02566 0.02154 -0.00538 0.04160 142 3S 1.73671 0.58408 -1.25815 -2.88275 0.31996 143 3PX -0.18117 0.12568 -0.01381 0.70712 -1.16787 144 3PY 0.37618 0.21440 -0.36019 -0.98712 -0.34349 145 3PZ -0.04140 0.16765 -0.10887 0.10414 -0.79042 146 4XX 0.24454 -0.10106 -0.08381 -0.02783 0.35602 147 4YY -0.40950 0.14957 0.08178 -0.28373 -0.33290 148 4ZZ -0.07527 -0.03485 0.17919 0.23006 0.00726 149 4XY 0.18842 0.17387 -0.41451 0.10636 -0.65178 150 4XZ 0.58798 0.05760 -0.23043 -0.13442 0.23645 151 4YZ 0.19210 0.13087 -0.28757 -0.11514 -0.45843 152 18 C 1S 0.00454 -0.04134 -0.00241 0.02722 0.01281 153 2S 0.04359 -0.28766 0.00119 0.15208 0.08680 154 2PX 0.00263 0.15495 0.02029 -0.07645 -0.00750 155 2PY -0.00293 0.13798 0.01694 0.03678 -0.03039 156 2PZ -0.00175 0.13651 0.00725 -0.02576 -0.02309 157 3S -0.14526 2.60756 0.15600 -1.64838 -0.37209 158 3PX -0.08766 0.94472 0.03258 -0.10409 -0.22452 159 3PY -0.02638 0.00378 0.05304 0.51346 -0.02996 160 3PZ -0.02861 0.67421 0.05171 -0.30817 -0.05834 161 4XX -0.00454 0.21981 0.05855 0.06478 -0.03622 162 4YY 0.01399 -0.38226 -0.06793 -0.12482 0.02590 163 4ZZ -0.01387 0.15583 -0.01082 0.06281 0.01053 164 4XY -0.00886 0.08379 -0.01223 0.00059 -0.02816 165 4XZ -0.02309 0.25796 -0.01069 0.03219 -0.04838 166 4YZ 0.00772 0.09502 -0.00402 0.03284 -0.00379 167 19 H 1S -0.00480 -0.09204 -0.03574 0.08316 -0.00108 168 2S -0.00660 -0.00362 -0.00512 0.12898 -0.04153 169 20 H 1S 0.03282 -0.14208 0.00259 0.03226 0.03995 170 2S -0.03620 -0.01423 -0.02352 0.01051 -0.03340 171 21 C 1S 0.00454 0.04134 0.00241 -0.02723 0.01280 172 2S 0.04357 0.28768 -0.00119 -0.15208 0.08678 173 2PX 0.00266 -0.15494 -0.02029 0.07646 -0.00749 174 2PY 0.00290 0.13798 0.01694 0.03678 0.03039 175 2PZ -0.00173 -0.13650 -0.00725 0.02575 -0.02308 176 3S -0.14495 -2.60760 -0.15598 1.64840 -0.37192 177 3PX -0.08753 -0.94475 -0.03257 0.10413 -0.22446 178 3PY 0.02631 0.00380 0.05304 0.51346 0.03000 179 3PZ -0.02847 -0.67420 -0.05170 0.30818 -0.05829 180 4XX -0.00449 -0.21983 -0.05855 -0.06478 -0.03622 181 4YY 0.01391 0.38226 0.06793 0.12481 0.02590 182 4ZZ -0.01384 -0.15582 0.01082 -0.06281 0.01054 183 4XY 0.00883 0.08380 -0.01223 0.00060 0.02816 184 4XZ -0.02305 -0.25796 0.01070 -0.03218 -0.04837 185 4YZ -0.00775 0.09502 -0.00402 0.03284 0.00380 186 22 H 1S 0.03281 0.14208 -0.00260 -0.03226 0.03994 187 2S -0.03620 0.01424 0.02353 -0.01049 -0.03339 188 23 H 1S -0.00482 0.09204 0.03574 -0.08316 -0.00109 189 2S -0.00662 0.00361 0.00513 -0.12897 -0.04152 176 177 178 179 180 V V V V V Eigenvalues -- 2.93932 3.12534 3.13301 4.01600 4.11848 1 1 C 1S -0.00506 0.01730 0.05134 0.02065 -0.05332 2 2S -0.01830 -0.18454 -0.03343 -0.19717 0.54056 3 2PX -0.08162 0.01305 0.00569 0.00671 0.05296 4 2PY 0.40689 0.03906 0.06037 0.02939 0.05010 5 2PZ -0.23150 0.07094 0.07865 -0.00272 0.05126 6 3S 0.30567 -1.13717 -1.67237 -0.05278 -1.17396 7 3PX -0.24299 0.32817 0.33122 0.05234 0.18382 8 3PY 1.30896 0.31507 0.40928 -0.02456 0.35262 9 3PZ -0.99156 0.47373 0.72966 0.01619 0.61368 10 4XX 0.02867 0.14865 0.29090 0.09780 -0.18979 11 4YY -0.64771 -0.16675 -0.33232 0.09609 -0.38765 12 4ZZ 0.59838 0.11332 0.11917 0.09013 -0.31412 13 4XY -0.17264 0.00972 0.21335 -0.01657 0.01124 14 4XZ 0.24735 0.00189 0.06961 -0.03140 -0.05285 15 4YZ -0.34442 0.21664 0.67742 -0.00205 0.03134 16 2 C 1S 0.00601 -0.04525 -0.03696 -0.01057 -0.01868 17 2S -0.11952 -0.49858 0.18503 -0.10368 -0.51333 18 2PX -0.15152 -0.00407 0.02836 0.01318 0.02045 19 2PY 0.12281 0.03576 -0.08271 0.01726 0.00719 20 2PZ -0.30074 0.03024 0.19958 -0.00832 0.05424 21 3S -0.65516 2.16787 1.10088 0.41986 1.80349 22 3PX -0.67635 -0.03476 -0.23956 -0.10986 -0.01514 23 3PY 0.18700 -1.05846 -0.46153 -0.20931 -1.03277 24 3PZ -1.25634 -0.10276 0.18395 -0.15751 -0.05379 25 4XX 0.22914 0.13318 -0.02538 0.03067 0.14748 26 4YY -0.05650 -0.13479 -0.46210 -0.01625 0.08900 27 4ZZ -0.23705 0.13851 0.36442 0.01324 0.13790 28 4XY 0.28314 -0.00937 -0.00701 0.01886 -0.01936 29 4XZ 0.01311 0.16947 0.39913 0.00709 0.08661 30 4YZ 0.53983 0.02843 0.00120 0.03829 -0.01429 31 3 C 1S -0.00601 0.04525 0.03696 -0.01058 0.01867 32 2S 0.11953 0.49860 -0.18506 -0.10368 0.51336 33 2PX 0.15153 0.00406 -0.02837 0.01319 -0.02045 34 2PY 0.12281 0.03576 -0.08271 -0.01726 0.00719 35 2PZ 0.30075 -0.03025 -0.19960 -0.00832 -0.05423 36 3S 0.65515 -2.16790 -1.10085 0.42002 -1.80343 37 3PX 0.67638 0.03478 0.23956 -0.10988 0.01514 38 3PY 0.18697 -1.05847 -0.46153 0.20939 -1.03274 39 3PZ 1.25632 0.10275 -0.18398 -0.15750 0.05376 40 4XX -0.22914 -0.13318 0.02537 0.03066 -0.14750 41 4YY 0.05650 0.13478 0.46210 -0.01627 -0.08902 42 4ZZ 0.23706 -0.13851 -0.36441 0.01323 -0.13791 43 4XY 0.28315 -0.00937 -0.00702 -0.01886 -0.01935 44 4XZ -0.01311 -0.16947 -0.39913 0.00710 -0.08661 45 4YZ 0.53983 0.02843 0.00120 -0.03829 -0.01429 46 4 C 1S 0.00506 -0.01730 -0.05134 0.02064 0.05329 47 2S 0.01829 0.18457 0.03342 -0.19712 -0.54040 48 2PX 0.08162 -0.01305 -0.00570 0.00671 -0.05297 49 2PY 0.40688 0.03906 0.06036 -0.02940 0.05011 50 2PZ 0.23151 -0.07094 -0.07865 -0.00272 -0.05126 51 3S -0.30567 1.13717 1.67240 -0.05285 1.17402 52 3PX 0.24299 -0.32818 -0.33123 0.05237 -0.18381 53 3PY 1.30895 0.31507 0.40929 0.02455 0.35262 54 3PZ 0.99158 -0.47370 -0.72966 0.01624 -0.61365 55 4XX -0.02868 -0.14865 -0.29090 0.09778 0.18970 56 4YY 0.64772 0.16673 0.33230 0.09606 0.38756 57 4ZZ -0.59839 -0.11332 -0.11914 0.09010 0.31401 58 4XY -0.17264 0.00972 0.21336 0.01657 0.01124 59 4XZ -0.24736 -0.00188 -0.06960 -0.03141 0.05285 60 4YZ -0.34439 0.21665 0.67744 0.00205 0.03134 61 5 H 1S -0.00891 -0.10663 -0.29261 -0.00293 0.03468 62 2S 0.03766 -0.10818 -0.04229 0.01704 -0.19377 63 6 H 1S 0.00891 0.10663 0.29261 -0.00293 -0.03467 64 2S -0.03766 0.10817 0.04228 0.01702 0.19374 65 7 C 1S 0.00291 0.06925 -0.01945 -0.01859 -0.07725 66 2S 0.04296 0.26035 -0.14862 0.32987 0.99408 67 2PX -0.00007 -0.36361 0.15173 -0.05869 -0.15797 68 2PY 0.02691 -0.22975 0.07311 -0.05874 0.10129 69 2PZ 0.01857 -0.15074 0.03004 -0.00454 -0.03994 70 3S -0.08932 -3.36780 1.06887 -0.99266 -3.18895 71 3PX 0.14280 -1.18794 0.44339 -0.41109 -1.44429 72 3PY 0.02894 0.47462 -0.06502 -0.11025 0.70258 73 3PZ 0.00473 -1.60029 0.62248 -0.36672 -1.62316 74 4XX 0.01013 -0.37847 0.13145 -0.09801 -0.51312 75 4YY -0.04034 0.29130 -0.09262 -0.10264 -0.56181 76 4ZZ 0.02493 0.06368 0.01685 -0.07319 -0.40027 77 4XY 0.08203 -0.40195 0.15446 0.08060 0.00837 78 4XZ 0.01220 -0.41410 0.16373 -0.07095 -0.14482 79 4YZ 0.09618 -0.30483 0.09583 0.04945 0.02579 80 8 H 1S 0.06829 -0.17334 0.04210 0.09868 0.05483 81 2S -0.04718 -0.22296 0.11368 -0.03197 -0.50291 82 9 C 1S -0.00291 -0.06925 0.01945 -0.01860 0.07724 83 2S -0.04296 -0.26036 0.14863 0.32997 -0.99398 84 2PX 0.00007 0.36361 -0.15173 -0.05870 0.15796 85 2PY 0.02691 -0.22975 0.07311 0.05873 0.10131 86 2PZ -0.01857 0.15072 -0.03003 -0.00454 0.03994 87 3S 0.08933 3.36782 -1.06889 -0.99297 3.18884 88 3PX -0.14280 1.18797 -0.44340 -0.41125 1.44426 89 3PY 0.02894 0.47452 -0.06500 0.11020 0.70249 90 3PZ -0.00473 1.60027 -0.62249 -0.36685 1.62308 91 4XX -0.01013 0.37847 -0.13145 -0.09807 0.51308 92 4YY 0.04033 -0.29127 0.09261 -0.10270 0.56177 93 4ZZ -0.02492 -0.06371 -0.01684 -0.07323 0.40021 94 4XY 0.08203 -0.40197 0.15447 -0.08060 0.00837 95 4XZ -0.01219 0.41408 -0.16372 -0.07097 0.14480 96 4YZ 0.09618 -0.30484 0.09583 -0.04945 0.02578 97 10 H 1S -0.06830 0.17333 -0.04210 0.09868 -0.05481 98 2S 0.04718 0.22294 -0.11368 -0.03202 0.50286 99 11 H 1S -0.02372 -0.05905 -0.21101 0.00422 -0.00807 100 2S 0.05566 -0.18389 0.03022 0.07247 -0.25035 101 12 H 1S 0.02371 0.05906 0.21100 0.00422 0.00807 102 2S -0.05566 0.18389 -0.03022 0.07245 0.25037 103 13 O 1S 0.00443 0.00919 0.00191 -0.38951 -0.39091 104 2S -0.02120 -0.49455 0.15971 -0.43053 -0.61571 105 2PX 0.02100 0.00789 0.00031 0.05886 0.07207 106 2PY -0.00401 -0.03185 0.01292 0.13649 0.16012 107 2PZ 0.00726 0.00347 -0.00625 0.01877 0.01285 108 3S -0.02697 1.64328 -0.61206 4.80037 5.38435 109 3PX 0.02483 -1.40688 0.51317 -0.23207 -0.97169 110 3PY -0.01058 -0.08635 0.01477 -0.99260 -0.85572 111 3PZ 0.04649 -0.82509 0.31494 -0.03308 -0.42830 112 4XX -0.02232 0.53922 -0.18480 -1.22754 -1.10394 113 4YY 0.06290 -0.28925 0.11949 -1.14611 -1.23268 114 4ZZ -0.01084 0.09758 -0.00997 -1.33255 -1.34765 115 4XY -0.02574 0.42989 -0.15263 -0.05129 0.17002 116 4XZ -0.03080 0.33194 -0.12366 0.10171 0.23753 117 4YZ -0.01531 0.31210 -0.10809 -0.08757 0.07267 118 14 C 1S 0.00000 0.00000 0.00000 -0.13145 -0.00001 119 2S 0.00000 0.00000 0.00000 1.11658 0.00010 120 2PX 0.00000 0.00000 0.00000 0.15422 0.00001 121 2PY -0.02642 0.25729 -0.09710 0.00000 -0.07443 122 2PZ 0.00000 0.00001 0.00000 0.11639 0.00001 123 3S -0.00002 0.00002 0.00000 -1.95640 -0.00012 124 3PX 0.00001 0.00000 0.00000 0.64057 0.00006 125 3PY -0.03700 0.69844 -0.26873 0.00001 -0.34611 126 3PZ 0.00000 0.00000 0.00000 0.59619 0.00002 127 4XX 0.00000 -0.00001 0.00000 -0.63992 -0.00006 128 4YY 0.00000 0.00002 -0.00001 -0.47646 -0.00005 129 4ZZ 0.00000 -0.00001 0.00000 -0.63099 -0.00006 130 4XY 0.04638 -0.30722 0.11965 0.00001 -0.03939 131 4XZ 0.00000 -0.00001 0.00000 -0.05110 -0.00001 132 4YZ 0.03298 -0.25651 0.09300 0.00001 -0.08659 133 15 H 1S 0.00000 0.00000 0.00000 0.23503 0.00001 134 2S 0.00000 0.00000 0.00000 -0.01744 -0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.25150 0.00002 136 2S 0.00000 0.00000 0.00000 -0.09881 0.00000 137 17 O 1S -0.00443 -0.00919 -0.00191 -0.38956 0.39086 138 2S 0.02120 0.49455 -0.15971 -0.43059 0.61563 139 2PX -0.02100 -0.00789 -0.00031 0.05886 -0.07207 140 2PY -0.00401 -0.03185 0.01291 -0.13651 0.16011 141 2PZ -0.00726 -0.00347 0.00626 0.01877 -0.01284 142 3S 0.02699 -1.64329 0.61208 4.80096 -5.38369 143 3PX -0.02482 1.40688 -0.51317 -0.23216 0.97164 144 3PY -0.01056 -0.08640 0.01480 0.99270 -0.85559 145 3PZ -0.04648 0.82506 -0.31493 -0.03308 0.42825 146 4XX 0.02231 -0.53923 0.18480 -1.22767 1.10378 147 4YY -0.06290 0.28922 -0.11948 -1.14626 1.23254 148 4ZZ 0.01084 -0.09754 0.00996 -1.33271 1.34749 149 4XY -0.02574 0.42991 -0.15264 0.05127 0.17003 150 4XZ 0.03080 -0.33191 0.12365 0.10174 -0.23750 151 4YZ -0.01530 0.31210 -0.10809 0.08757 0.07268 152 18 C 1S 0.00088 0.03662 0.02759 -0.02742 -0.00509 153 2S -0.01449 0.25625 -0.05985 0.30909 0.52358 154 2PX -0.08833 -0.05560 -0.08971 -0.00687 -0.01757 155 2PY -0.13240 -0.02759 -0.04814 -0.02599 0.00448 156 2PZ -0.07897 -0.06378 -0.05674 -0.01788 -0.05321 157 3S -0.18128 -1.84111 -0.68462 -0.23947 -1.54052 158 3PX -0.52504 -0.63498 -0.08517 -0.19662 -0.68742 159 3PY -0.73811 0.34499 0.00732 -0.02250 0.42073 160 3PZ -0.18528 -0.23464 -0.14206 -0.07419 -0.16131 161 4XX -0.23670 -0.04140 -0.04202 -0.16964 -0.17512 162 4YY 0.36499 0.00439 -0.02375 -0.11400 -0.17728 163 4ZZ -0.14129 0.01616 0.17397 -0.14356 -0.15417 164 4XY -0.08609 -0.08470 -0.24903 -0.01409 -0.00088 165 4XZ -0.21632 -0.08026 -0.07124 -0.03061 -0.06033 166 4YZ -0.08442 -0.04802 -0.17612 0.00358 -0.00079 167 19 H 1S -0.01088 0.02422 0.00675 0.01523 0.03000 168 2S -0.02657 -0.03969 0.04688 -0.05964 -0.15190 169 20 H 1S 0.02515 0.10489 -0.07671 0.04949 0.12490 170 2S 0.03117 -0.01929 0.11813 -0.06097 -0.04530 171 21 C 1S -0.00088 -0.03662 -0.02759 -0.02742 0.00510 172 2S 0.01449 -0.25627 0.05985 0.30914 -0.52363 173 2PX 0.08833 0.05560 0.08971 -0.00687 0.01757 174 2PY -0.13240 -0.02759 -0.04814 0.02599 0.00447 175 2PZ 0.07897 0.06378 0.05674 -0.01788 0.05322 176 3S 0.18128 1.84114 0.68459 -0.23960 1.54046 177 3PX 0.52502 0.63502 0.08516 -0.19666 0.68743 178 3PY -0.73812 0.34497 0.00732 0.02248 0.42072 179 3PZ 0.18529 0.23462 0.14205 -0.07421 0.16126 180 4XX 0.23671 0.04140 0.04202 -0.16966 0.17516 181 4YY -0.36499 -0.00438 0.02376 -0.11402 0.17732 182 4ZZ 0.14128 -0.01616 -0.17398 -0.14358 0.15420 183 4XY -0.08612 -0.08469 -0.24903 0.01409 -0.00088 184 4XZ 0.21632 0.08025 0.07122 -0.03061 0.06033 185 4YZ -0.08442 -0.04802 -0.17612 -0.00358 -0.00079 186 22 H 1S -0.02515 -0.10489 0.07672 0.04949 -0.12490 187 2S -0.03117 0.01928 -0.11813 -0.06097 0.04528 188 23 H 1S 0.01088 -0.02422 -0.00675 0.01523 -0.03000 189 2S 0.02656 0.03970 -0.04688 -0.05965 0.15192 181 182 183 184 185 V V V V V Eigenvalues -- 4.15137 4.24721 4.28717 4.38999 4.42130 1 1 C 1S -0.14945 -0.22551 -0.06660 -0.21642 0.21550 2 2S 1.05598 1.24674 0.41114 1.06777 -1.27655 3 2PX -0.03308 0.01981 -0.00662 -0.01993 0.02546 4 2PY -0.04197 -0.04981 -0.02373 -0.01050 -0.15463 5 2PZ -0.02758 0.11117 0.03643 0.07997 -0.04601 6 3S 0.28426 0.94401 -0.00550 0.91696 -0.43635 7 3PX 0.07488 -0.01549 0.02499 0.04121 -0.26553 8 3PY 0.06992 0.03708 -0.07058 -0.00258 0.15800 9 3PZ 0.10304 -0.21763 0.02113 -0.22179 -0.34887 10 4XX -0.58763 -0.86480 -0.25569 -0.81798 0.82781 11 4YY -0.55638 -0.76601 -0.25043 -0.71274 1.02108 12 4ZZ -0.58584 -0.91609 -0.27083 -0.79625 0.81130 13 4XY -0.00637 0.02540 -0.01552 -0.01231 0.02984 14 4XZ 0.00232 -0.01761 -0.03315 -0.04287 -0.00589 15 4YZ -0.01420 0.03734 0.00964 -0.00787 -0.01477 16 2 C 1S -0.13152 0.06518 -0.01382 -0.03775 0.20320 17 2S 0.80404 -0.29497 -0.04837 0.11430 -0.64763 18 2PX -0.03255 0.05434 -0.02684 0.02698 0.02763 19 2PY -0.02986 -0.03549 -0.02012 -0.02086 -0.06135 20 2PZ 0.03092 0.12016 -0.00128 0.06010 -0.08325 21 3S 0.31450 -0.47062 0.05182 0.06407 -1.50761 22 3PX -0.01453 -0.20139 0.22724 -0.00165 -0.00046 23 3PY -0.02244 0.04154 -0.04123 0.02361 0.68872 24 3PZ -0.01875 -0.16851 0.15776 -0.21316 -0.08848 25 4XX -0.44710 0.17052 0.03460 -0.08502 0.65566 26 4YY -0.53443 0.26273 -0.03534 -0.13597 0.62940 27 4ZZ -0.42959 0.30984 0.03273 -0.02726 0.55030 28 4XY 0.03658 -0.04855 -0.01396 -0.03265 -0.01150 29 4XZ 0.06498 0.00885 0.03526 -0.01380 -0.11691 30 4YZ 0.01186 -0.10424 -0.00448 -0.03490 0.03346 31 3 C 1S -0.13151 0.06518 -0.01382 -0.03777 -0.20322 32 2S 0.80397 -0.29503 -0.04835 0.11437 0.64777 33 2PX -0.03255 0.05434 -0.02685 0.02697 -0.02763 34 2PY 0.02985 0.03549 0.02012 0.02085 -0.06136 35 2PZ 0.03093 0.12016 -0.00128 0.06010 0.08325 36 3S 0.31453 -0.47048 0.05188 0.06432 1.50777 37 3PX -0.01453 -0.20138 0.22724 -0.00166 0.00046 38 3PY 0.02247 -0.04145 0.04124 -0.02348 0.68875 39 3PZ -0.01875 -0.16850 0.15774 -0.21314 0.08851 40 4XX -0.44706 0.17054 0.03458 -0.08508 -0.65575 41 4YY -0.53439 0.26274 -0.03536 -0.13604 -0.62948 42 4ZZ -0.42956 0.30986 0.03271 -0.02733 -0.55040 43 4XY -0.03658 0.04855 0.01396 0.03264 -0.01150 44 4XZ 0.06497 0.00886 0.03526 -0.01378 0.11690 45 4YZ -0.01187 0.10424 0.00448 0.03490 0.03345 46 4 C 1S -0.14945 -0.22552 -0.06660 -0.21642 -0.21548 47 2S 1.05595 1.24678 0.41115 1.06779 1.27645 48 2PX -0.03308 0.01981 -0.00662 -0.01993 -0.02546 49 2PY 0.04197 0.04980 0.02373 0.01049 -0.15464 50 2PZ -0.02758 0.11118 0.03643 0.07997 0.04598 51 3S 0.28419 0.94393 -0.00552 0.91679 0.43619 52 3PX 0.07488 -0.01548 0.02498 0.04127 0.26554 53 3PY -0.06994 -0.03709 0.07058 0.00254 0.15800 54 3PZ 0.10306 -0.21758 0.02113 -0.22170 0.34891 55 4XX -0.58761 -0.86482 -0.25569 -0.81798 -0.82772 56 4YY -0.55636 -0.76605 -0.25043 -0.71275 -1.02101 57 4ZZ -0.58583 -0.91612 -0.27083 -0.79625 -0.81122 58 4XY 0.00636 -0.02540 0.01552 0.01231 0.02984 59 4XZ 0.00232 -0.01761 -0.03315 -0.04287 0.00590 60 4YZ 0.01420 -0.03735 -0.00964 0.00787 -0.01477 61 5 H 1S 0.05497 0.07106 0.04341 0.09675 -0.04940 62 2S -0.18328 -0.11742 -0.03254 -0.17093 0.27611 63 6 H 1S 0.05497 0.07106 0.04341 0.09675 0.04939 64 2S -0.18328 -0.11744 -0.03253 -0.17096 -0.27610 65 7 C 1S -0.17036 -0.10722 0.20018 0.22011 0.06404 66 2S 1.09640 0.66335 -0.93603 -1.11535 -0.61038 67 2PX -0.03342 -0.01234 0.02082 -0.00103 -0.02719 68 2PY -0.05917 -0.06767 0.02359 0.02326 -0.04478 69 2PZ -0.03789 -0.00307 0.06231 0.07823 0.01328 70 3S 0.44955 0.41187 -0.59516 -1.13440 -0.35609 71 3PX 0.05682 -0.21150 0.09987 -0.03520 -0.46591 72 3PY 0.03293 0.18504 0.12644 -0.08910 0.01431 73 3PZ 0.02696 -0.14487 -0.11619 -0.26277 -0.07733 74 4XX -0.72055 -0.42755 0.72068 0.86585 0.36028 75 4YY -0.61563 -0.38536 0.64527 0.75794 0.36282 76 4ZZ -0.67744 -0.44350 0.73902 0.82613 0.31535 77 4XY -0.02758 -0.02184 0.02625 0.03083 0.02898 78 4XZ -0.01161 -0.05786 0.02028 0.04760 -0.03213 79 4YZ 0.00217 -0.01390 -0.00756 -0.00975 -0.00798 80 8 H 1S 0.06870 0.00859 -0.10177 -0.06331 -0.04898 81 2S -0.12527 -0.26576 0.14477 0.18030 0.00851 82 9 C 1S -0.17036 -0.10722 0.20018 0.22011 -0.06407 83 2S 1.09647 0.66342 -0.93602 -1.11530 0.61052 84 2PX -0.03343 -0.01235 0.02082 -0.00103 0.02719 85 2PY 0.05916 0.06766 -0.02359 -0.02327 -0.04478 86 2PZ -0.03790 -0.00307 0.06230 0.07823 -0.01329 87 3S 0.44944 0.41155 -0.59513 -1.13449 0.35622 88 3PX 0.05680 -0.21167 0.09989 -0.03520 0.46592 89 3PY -0.03297 -0.18510 -0.12642 0.08909 0.01431 90 3PZ 0.02691 -0.14506 -0.11618 -0.26279 0.07735 91 4XX -0.72058 -0.42759 0.72068 0.86582 -0.36039 92 4YY -0.61567 -0.38539 0.64526 0.75792 -0.36292 93 4ZZ -0.67747 -0.44352 0.73901 0.82611 -0.31547 94 4XY 0.02758 0.02185 -0.02626 -0.03084 0.02898 95 4XZ -0.01162 -0.05787 0.02029 0.04759 0.03213 96 4YZ -0.00218 0.01390 0.00756 0.00975 -0.00798 97 10 H 1S 0.06870 0.00859 -0.10177 -0.06331 0.04899 98 2S -0.12529 -0.26582 0.14478 0.18030 -0.00853 99 11 H 1S 0.07884 -0.02298 0.01022 0.01693 0.07374 100 2S -0.11917 0.09261 -0.01250 -0.04169 0.05276 101 12 H 1S 0.07884 -0.02298 0.01023 0.01692 -0.07373 102 2S -0.11918 0.09258 -0.01250 -0.04171 -0.05277 103 13 O 1S 0.01808 -0.00229 0.08937 -0.12007 -0.12103 104 2S -0.01366 -0.12820 0.02910 -0.12820 -0.15918 105 2PX -0.04017 -0.01594 0.03473 0.03151 0.05020 106 2PY -0.01039 -0.01285 -0.04029 0.07637 0.06176 107 2PZ -0.01846 0.00003 0.03044 0.01726 -0.00096 108 3S -0.12415 0.29634 -1.06367 1.76828 1.49624 109 3PX 0.00688 -0.01963 0.07971 -0.10144 -0.14681 110 3PY -0.04512 -0.25429 0.06316 -0.23288 -0.20986 111 3PZ -0.00356 0.02412 0.05985 0.01242 -0.02449 112 4XX 0.10986 0.03963 0.22616 -0.47004 -0.40814 113 4YY 0.06152 0.11671 0.46159 -0.44855 -0.40218 114 4ZZ 0.08708 -0.00182 0.25953 -0.42908 -0.42668 115 4XY 0.05057 -0.02000 -0.14926 0.03594 0.00412 116 4XZ 0.06941 0.08604 -0.02526 -0.10301 -0.00063 117 4YZ 0.02841 -0.04689 -0.12304 0.01978 -0.01288 118 14 C 1S 0.05783 -0.15919 -0.35795 0.23977 -0.00001 119 2S -0.20014 1.10498 1.91453 -1.38243 0.00005 120 2PX -0.01770 0.03391 0.08230 -0.06953 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 -0.03058 122 2PZ 0.00443 0.08259 0.06674 -0.00924 0.00000 123 3S -0.40765 0.28875 2.15376 -1.68350 0.00006 124 3PX 0.16725 0.33689 -0.19883 0.28724 -0.00001 125 3PY 0.00000 0.00001 0.00000 0.00000 -0.17169 126 3PZ 0.04091 0.02898 -0.08810 0.02666 -0.00001 127 4XX 0.18352 -0.66155 -1.33141 0.97890 -0.00003 128 4YY 0.17519 -0.74827 -1.50554 1.02763 -0.00003 129 4ZZ 0.18846 -0.67938 -1.35856 0.90284 -0.00003 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.00557 131 4XZ -0.04389 -0.06976 -0.00614 0.03273 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03129 133 15 H 1S -0.02361 0.03396 0.05756 -0.05065 0.00000 134 2S 0.01399 -0.27022 -0.38691 0.19943 -0.00001 135 16 H 1S 0.00710 0.11906 0.05774 0.04239 0.00000 136 2S 0.06179 -0.15054 -0.46091 0.27589 -0.00001 137 17 O 1S 0.01807 -0.00233 0.08937 -0.12008 0.12104 138 2S -0.01368 -0.12827 0.02911 -0.12821 0.15920 139 2PX -0.04016 -0.01593 0.03473 0.03150 -0.05021 140 2PY 0.01038 0.01283 0.04029 -0.07637 0.06177 141 2PZ -0.01846 0.00004 0.03044 0.01726 0.00096 142 3S -0.12398 0.29687 -1.06371 1.76833 -1.49642 143 3PX 0.00685 -0.01973 0.07971 -0.10145 0.14682 144 3PY 0.04515 0.25437 -0.06317 0.23289 -0.20990 145 3PZ -0.00357 0.02409 0.05985 0.01242 0.02447 146 4XX 0.10982 0.03953 0.22617 -0.47005 0.40819 147 4YY 0.06148 0.11659 0.46158 -0.44855 0.40222 148 4ZZ 0.08703 -0.00195 0.25955 -0.42909 0.42672 149 4XY -0.05058 0.01998 0.14927 -0.03594 0.00412 150 4XZ 0.06941 0.08606 -0.02525 -0.10300 0.00064 151 4YZ -0.02842 0.04689 0.12305 -0.01979 -0.01288 152 18 C 1S -0.20724 0.21896 -0.13853 0.01716 0.17865 153 2S 1.25812 -1.09682 0.70596 -0.04870 -1.04167 154 2PX 0.00084 0.03539 -0.03791 -0.01500 0.04758 155 2PY -0.02504 -0.00070 -0.00571 0.00122 -0.05768 156 2PZ -0.00051 0.02239 0.00760 0.03756 -0.00469 157 3S 0.62249 -0.97797 0.73180 -0.19825 -0.51248 158 3PX -0.07428 -0.08827 0.12505 0.02085 0.06309 159 3PY 0.04930 -0.05625 0.08833 -0.02857 -0.00348 160 3PZ -0.03002 -0.04791 -0.04992 -0.14723 0.33323 161 4XX -0.81650 0.81600 -0.51592 0.07014 0.68518 162 4YY -0.70936 0.71747 -0.46197 0.04534 0.79463 163 4ZZ -0.80965 0.81833 -0.53029 0.05616 0.65766 164 4XY 0.01713 -0.01527 0.00704 0.00806 -0.02149 165 4XZ 0.01464 -0.02427 -0.01158 -0.01524 -0.03255 166 4YZ 0.01068 0.00113 -0.00239 0.00796 -0.02975 167 19 H 1S 0.07894 -0.05967 0.03480 0.00837 -0.08758 168 2S -0.22659 0.19352 -0.06953 0.09724 0.15668 169 20 H 1S 0.07234 -0.04875 0.01612 -0.00496 -0.01055 170 2S -0.18638 0.20131 -0.19860 -0.07862 0.25622 171 21 C 1S -0.20724 0.21896 -0.13854 0.01712 -0.17864 172 2S 1.25809 -1.09675 0.70604 -0.04843 1.04164 173 2PX 0.00083 0.03538 -0.03791 -0.01501 -0.04757 174 2PY 0.02504 0.00070 0.00571 -0.00123 -0.05768 175 2PZ -0.00051 0.02239 0.00760 0.03756 0.00469 176 3S 0.62246 -0.97809 0.73180 -0.19812 0.51244 177 3PX -0.07428 -0.08832 0.12501 0.02080 -0.06311 178 3PY -0.04930 0.05621 -0.08835 0.02855 -0.00347 179 3PZ -0.03003 -0.04794 -0.04993 -0.14727 -0.33322 180 4XX -0.81649 0.81597 -0.51596 0.06998 -0.68516 181 4YY -0.70934 0.71744 -0.46202 0.04515 -0.79461 182 4ZZ -0.80963 0.81831 -0.53033 0.05600 -0.65764 183 4XY -0.01713 0.01526 -0.00704 -0.00806 -0.02151 184 4XZ 0.01464 -0.02427 -0.01158 -0.01524 0.03256 185 4YZ -0.01068 -0.00113 0.00239 -0.00797 -0.02975 186 22 H 1S 0.07234 -0.04874 0.01613 -0.00494 0.01055 187 2S -0.18638 0.20130 -0.19862 -0.07868 -0.25620 188 23 H 1S 0.07894 -0.05966 0.03481 0.00839 0.08759 189 2S -0.22658 0.19351 -0.06955 0.09718 -0.15669 186 187 188 189 V V V V Eigenvalues -- 4.46473 4.52190 4.64570 4.89265 1 1 C 1S 0.04504 0.23276 0.16727 -0.03550 2 2S -0.21465 -1.08706 -0.64820 0.25844 3 2PX -0.03204 -0.02473 -0.03059 0.01637 4 2PY 0.08083 -0.09154 -0.05863 -0.03648 5 2PZ -0.11597 -0.11590 -0.09920 0.01943 6 3S -0.79133 -2.57756 -1.99718 2.87409 7 3PX 0.03906 0.20433 0.12121 -0.58910 8 3PY -0.11790 0.48368 0.67757 -0.17400 9 3PZ 0.22647 0.77422 0.47920 -1.30576 10 4XX 0.19146 0.84627 0.56998 -0.14469 11 4YY 0.18416 1.02916 0.72960 -0.23520 12 4ZZ 0.27566 0.86279 0.59049 -0.25134 13 4XY -0.04358 -0.04237 0.01794 0.05658 14 4XZ 0.04591 0.02246 0.05109 -0.02845 15 4YZ -0.13463 -0.07399 -0.08289 0.13287 16 2 C 1S -0.33336 -0.06508 -0.04898 0.41317 17 2S 1.70239 0.14726 0.62559 -0.78396 18 2PX -0.00751 -0.02040 -0.03279 0.01951 19 2PY 0.10580 0.05124 0.05208 -0.22823 20 2PZ -0.02580 -0.07297 0.00105 0.01148 21 3S 2.37211 0.96128 0.38205 -6.16140 22 3PX 0.10752 0.20773 -0.38043 -0.10548 23 3PY -0.26680 -0.35659 -0.20148 2.25754 24 3PZ -0.05224 0.25030 0.03197 -0.03765 25 4XX -1.26562 -0.10528 -0.34942 1.20970 26 4YY -1.26289 -0.22141 -0.27922 1.23851 27 4ZZ -1.34951 -0.30795 -0.38764 1.32424 28 4XY -0.04146 0.05501 0.06721 0.05595 29 4XZ -0.12083 0.01628 -0.00951 0.07642 30 4YZ 0.02822 0.09982 0.01682 -0.01377 31 3 C 1S -0.33335 0.06507 0.04898 -0.41318 32 2S 1.70234 -0.14720 -0.62558 0.78396 33 2PX -0.00752 0.02040 0.03279 -0.01951 34 2PY -0.10580 0.05124 0.05208 -0.22823 35 2PZ -0.02582 0.07298 -0.00105 -0.01149 36 3S 2.37209 -0.96121 -0.38204 6.16140 37 3PX 0.10755 -0.20771 0.38043 0.10548 38 3PY 0.26678 -0.35662 -0.20146 2.25756 39 3PZ -0.05222 -0.25034 -0.03195 0.03770 40 4XX -1.26558 0.10523 0.34941 -1.20971 41 4YY -1.26285 0.22135 0.27921 -1.23851 42 4ZZ -1.34948 0.30792 0.38764 -1.32424 43 4XY 0.04146 0.05502 0.06721 0.05596 44 4XZ -0.12084 -0.01628 0.00952 -0.07641 45 4YZ -0.02822 0.09982 0.01682 -0.01377 46 4 C 1S 0.04506 -0.23278 -0.16727 0.03550 47 2S -0.21476 1.08715 0.64821 -0.25842 48 2PX -0.03204 0.02473 0.03059 -0.01637 49 2PY -0.08082 -0.09155 -0.05863 -0.03648 50 2PZ -0.11598 0.11590 0.09920 -0.01942 51 3S -0.79148 2.57767 1.99717 -2.87410 52 3PX 0.03906 -0.20434 -0.12120 0.58911 53 3PY 0.11788 0.48371 0.67758 -0.17400 54 3PZ 0.22649 -0.77424 -0.47918 1.30572 55 4XX 0.19155 -0.84636 -0.56998 0.14466 56 4YY 0.18426 -1.02923 -0.72960 0.23518 57 4ZZ 0.27574 -0.86287 -0.59049 0.25133 58 4XY 0.04358 -0.04237 0.01794 0.05659 59 4XZ 0.04591 -0.02246 -0.05110 0.02845 60 4YZ 0.13464 -0.07399 -0.08290 0.13287 61 5 H 1S 0.02856 -0.06666 -0.05764 0.00879 62 2S 0.04022 -0.00554 -0.01118 0.20351 63 6 H 1S 0.02855 0.06667 0.05764 -0.00878 64 2S 0.04024 0.00553 0.01118 -0.20349 65 7 C 1S 0.05607 0.05672 -0.34499 -0.18659 66 2S -0.03597 -0.25765 1.30564 -0.03810 67 2PX 0.01877 -0.02505 0.01401 0.04210 68 2PY -0.01715 -0.01912 0.14030 0.03377 69 2PZ 0.00814 -0.03034 -0.13186 -0.03932 70 3S -0.64903 -0.53076 4.33784 5.01941 71 3PX 0.01698 0.40002 0.28501 0.44218 72 3PY -0.09184 -0.17818 -1.15223 -1.07745 73 3PZ -0.23058 0.24667 1.00318 1.78271 74 4XX 0.10930 0.19438 -1.20319 -0.34093 75 4YY 0.13116 0.26260 -1.42572 -0.53661 76 4ZZ 0.14585 0.21285 -1.18788 -0.43875 77 4XY 0.02044 0.01019 -0.00030 -0.01061 78 4XZ 0.02265 0.02916 -0.00995 -0.00116 79 4YZ -0.02185 0.02518 -0.05413 -0.02110 80 8 H 1S 0.00783 0.07374 0.07176 -0.02058 81 2S 0.02810 0.28770 -0.00753 0.23649 82 9 C 1S 0.05608 -0.05669 0.34499 0.18659 83 2S -0.03600 0.25754 -1.30562 0.03810 84 2PX 0.01877 0.02504 -0.01401 -0.04210 85 2PY 0.01715 -0.01912 0.14029 0.03376 86 2PZ 0.00814 0.03035 0.13186 0.03932 87 3S -0.64918 0.53056 -4.33784 -5.01939 88 3PX 0.01691 -0.40003 -0.28505 -0.44220 89 3PY 0.09184 -0.17816 -1.15218 -1.07735 90 3PZ -0.23065 -0.24673 -1.00318 -1.78266 91 4XX 0.10933 -0.19428 1.20317 0.34092 92 4YY 0.13118 -0.26251 1.42571 0.53661 93 4ZZ 0.14588 -0.21274 1.18786 0.43875 94 4XY -0.02044 0.01019 -0.00029 -0.01061 95 4XZ 0.02265 -0.02915 0.00995 0.00116 96 4YZ 0.02185 0.02518 -0.05412 -0.02109 97 10 H 1S 0.00782 -0.07375 -0.07175 0.02058 98 2S 0.02810 -0.28767 0.00754 -0.23645 99 11 H 1S 0.05081 -0.02215 -0.05005 0.04489 100 2S -0.31811 -0.00772 -0.04168 0.10875 101 12 H 1S 0.05082 0.02215 0.05006 -0.04488 102 2S -0.31811 0.00769 0.04169 -0.10874 103 13 O 1S -0.00324 -0.04434 0.08804 0.13665 104 2S -0.03194 -0.04065 0.14845 0.37687 105 2PX 0.00780 0.03338 -0.03476 -0.04278 106 2PY -0.00023 0.03233 -0.04624 -0.05579 107 2PZ 0.02065 -0.01177 -0.02244 -0.01045 108 3S 0.11474 0.38455 -1.71607 -2.76859 109 3PX -0.08633 -0.01955 0.21989 0.67922 110 3PY -0.00332 -0.05997 0.24104 0.42760 111 3PZ -0.09519 0.07075 0.02372 0.19096 112 4XX -0.00560 -0.17479 0.33340 0.36663 113 4YY 0.02838 -0.14713 0.29890 0.43220 114 4ZZ -0.02945 -0.16085 0.31535 0.46957 115 4XY -0.02149 -0.01295 0.05537 -0.04007 116 4XZ 0.01336 -0.00961 0.11309 -0.01227 117 4YZ -0.02240 -0.02491 0.04670 0.00901 118 14 C 1S -0.08477 0.00000 0.00000 0.00000 119 2S 0.31993 -0.00003 0.00000 0.00000 120 2PX 0.05503 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.02585 0.04118 0.07664 122 2PZ -0.00049 0.00000 0.00000 0.00000 123 3S 0.63908 -0.00006 -0.00001 0.00002 124 3PX -0.26692 0.00002 0.00000 -0.00001 125 3PY 0.00001 -0.07795 0.16549 0.06315 126 3PZ 0.08166 0.00000 0.00002 0.00001 127 4XX -0.29178 0.00002 0.00001 0.00000 128 4YY -0.30345 0.00002 0.00000 0.00000 129 4ZZ -0.29287 0.00002 0.00000 0.00001 130 4XY 0.00000 0.01235 -0.00318 -0.01277 131 4XZ 0.01347 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.01805 0.00543 0.02452 133 15 H 1S 0.03747 0.00000 0.00000 0.00000 134 2S 0.01343 0.00000 0.00001 0.00000 135 16 H 1S -0.03729 0.00001 0.00000 0.00000 136 2S -0.16215 0.00001 -0.00001 -0.00001 137 17 O 1S -0.00326 0.04433 -0.08804 -0.13664 138 2S -0.03197 0.04062 -0.14845 -0.37684 139 2PX 0.00781 -0.03338 0.03475 0.04278 140 2PY 0.00022 0.03232 -0.04625 -0.05578 141 2PZ 0.02065 0.01177 0.02244 0.01045 142 3S 0.11500 -0.38432 1.71607 2.76842 143 3PX -0.08638 0.01953 -0.21988 -0.67919 144 3PY 0.00336 -0.05993 0.24104 0.42757 145 3PZ -0.09521 -0.07075 -0.02372 -0.19093 146 4XX -0.00566 0.17474 -0.33340 -0.36659 147 4YY 0.02832 0.14710 -0.29891 -0.43217 148 4ZZ -0.02951 0.16079 -0.31534 -0.46953 149 4XY 0.02148 -0.01295 0.05537 -0.04007 150 4XZ 0.01336 0.00960 -0.11309 0.01227 151 4YZ 0.02240 -0.02490 0.04670 0.00901 152 18 C 1S 0.13462 -0.29219 0.07280 -0.16683 153 2S -0.69696 1.32797 -0.32169 0.39438 154 2PX 0.05669 -0.06277 0.02935 0.03567 155 2PY 0.02667 0.05483 -0.00932 -0.00899 156 2PZ 0.04828 -0.03649 -0.00587 0.00207 157 3S -1.09670 2.33098 -0.88962 4.16270 158 3PX -0.18087 0.12555 -0.20856 0.77389 159 3PY -0.08648 -0.34537 0.04828 -0.67708 160 3PZ -0.12280 0.01525 0.03894 0.74728 161 4XX 0.57870 -1.02492 0.25441 -0.51839 162 4YY 0.46604 -1.19597 0.31823 -0.57688 163 4ZZ 0.56438 -1.02456 0.25521 -0.51202 164 4XY 0.09381 -0.01365 0.04326 -0.10692 165 4XZ 0.08277 0.00971 0.03191 -0.06948 166 4YZ 0.06912 -0.02761 -0.00776 -0.08627 167 19 H 1S -0.00076 0.00506 0.01185 -0.14807 168 2S 0.12993 -0.27634 -0.02204 -0.17387 169 20 H 1S -0.01079 -0.01437 0.02552 -0.11452 170 2S 0.14906 -0.30735 0.16017 -0.07361 171 21 C 1S 0.13462 0.29220 -0.07281 0.16683 172 2S -0.69697 -1.32799 0.32172 -0.39437 173 2PX 0.05669 0.06278 -0.02935 -0.03567 174 2PY -0.02667 0.05482 -0.00932 -0.00899 175 2PZ 0.04828 0.03649 0.00587 -0.00207 176 3S -1.09668 -2.33104 0.88966 -4.16268 177 3PX -0.18088 -0.12556 0.20857 -0.77393 178 3PY 0.08648 -0.34536 0.04827 -0.67707 179 3PZ -0.12276 -0.01526 -0.03896 -0.74726 180 4XX 0.57871 1.02494 -0.25444 0.51838 181 4YY 0.46605 1.19599 -0.31825 0.57688 182 4ZZ 0.56438 1.02458 -0.25524 0.51201 183 4XY -0.09382 -0.01364 0.04326 -0.10692 184 4XZ 0.08276 -0.00971 -0.03191 0.06948 185 4YZ -0.06911 -0.02761 -0.00776 -0.08626 186 22 H 1S -0.01078 0.01437 -0.02552 0.11451 187 2S 0.14907 0.30735 -0.16020 0.07361 188 23 H 1S -0.00077 -0.00506 -0.01185 0.14807 189 2S 0.12993 0.27635 0.02203 0.17386 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.06159 0.32502 3 2PX 0.00049 -0.00181 0.36340 4 2PY -0.00058 -0.00024 -0.00152 0.41333 5 2PZ -0.00130 -0.00659 0.02986 0.00095 0.39763 6 3S -0.16161 0.24437 0.00227 -0.01210 0.04595 7 3PX -0.00325 0.00817 0.22329 -0.00819 -0.04473 8 3PY -0.00170 0.01286 -0.02256 0.13591 -0.00026 9 3PZ -0.00709 0.02650 -0.04744 0.01026 0.12397 10 4XX -0.01249 -0.01250 -0.00082 0.00324 0.00346 11 4YY -0.01692 -0.00306 -0.00075 -0.01254 0.00403 12 4ZZ -0.01742 -0.00227 0.00578 0.01285 -0.00211 13 4XY -0.00128 0.00234 0.00055 0.00143 0.00882 14 4XZ -0.00374 0.00798 -0.00169 0.00794 0.00536 15 4YZ -0.00184 0.00294 0.00999 0.00055 0.01344 16 2 C 1S 0.01799 -0.03645 0.01665 -0.03641 0.07117 17 2S -0.03364 0.06377 -0.03505 0.07684 -0.14283 18 2PX -0.01867 0.04190 0.13627 0.02538 -0.13701 19 2PY 0.03759 -0.07472 0.00578 -0.04823 0.14641 20 2PZ -0.06770 0.14078 -0.17346 0.15368 -0.16938 21 3S -0.01034 0.03864 -0.01035 0.05253 -0.16316 22 3PX -0.00025 0.00332 0.10267 0.00915 -0.06064 23 3PY 0.01004 -0.02694 -0.01647 -0.00378 0.06381 24 3PZ -0.01403 0.03783 -0.09179 0.06934 -0.04826 25 4XX 0.00248 -0.00538 0.00891 -0.00235 0.00596 26 4YY 0.00155 -0.00326 0.00029 -0.01207 0.00177 27 4ZZ -0.00420 0.00722 -0.00639 0.00851 0.00443 28 4XY 0.00156 -0.00308 -0.00407 0.00039 0.00526 29 4XZ -0.00213 0.00392 0.01036 0.00293 -0.00377 30 4YZ 0.00421 -0.00841 0.00519 0.00337 0.00905 31 3 C 1S -0.00342 0.00815 -0.00516 -0.01256 -0.00253 32 2S 0.00802 -0.01988 0.01444 0.03328 0.00779 33 2PX 0.00172 -0.00479 -0.02583 0.00433 0.01379 34 2PY 0.01132 -0.02668 0.00556 0.03314 0.00495 35 2PZ 0.00913 -0.02981 0.02077 0.03491 0.01227 36 3S 0.00717 -0.01962 0.02335 0.02828 0.04656 37 3PX 0.00302 -0.00420 -0.02814 0.01661 0.01667 38 3PY 0.00322 -0.00944 0.01003 -0.00439 0.00294 39 3PZ 0.00560 -0.01569 0.03673 0.02507 0.01450 40 4XX 0.00026 -0.00046 0.00143 0.00176 -0.00015 41 4YY -0.00184 0.00422 -0.00003 -0.00966 -0.00141 42 4ZZ 0.00090 -0.00201 -0.00383 0.00314 0.00244 43 4XY -0.00023 0.00059 0.00218 -0.00170 -0.00157 44 4XZ 0.00041 -0.00073 0.00834 0.00070 -0.00444 45 4YZ -0.00132 0.00237 -0.00040 -0.00740 -0.00053 46 4 C 1S 0.01692 -0.03233 0.00400 0.07797 -0.00211 47 2S -0.03233 0.05431 -0.00267 -0.15975 0.00888 48 2PX 0.00400 -0.00267 0.17637 0.00347 -0.08039 49 2PY -0.07797 0.15975 -0.00346 -0.31175 0.00707 50 2PZ -0.00211 0.00888 -0.08039 -0.00708 0.05052 51 3S -0.00529 0.03379 -0.05244 -0.13018 -0.01851 52 3PX 0.00217 -0.00460 0.12756 -0.00998 -0.05020 53 3PY -0.01333 0.04230 -0.00837 -0.09268 0.00244 54 3PZ 0.00198 -0.01028 -0.03829 -0.01935 0.05851 55 4XX 0.00236 -0.00503 0.00159 0.00702 0.00056 56 4YY -0.00668 0.01180 0.00004 -0.00554 -0.00113 57 4ZZ 0.00304 -0.00672 -0.00028 0.01087 -0.00004 58 4XY -0.00007 0.00011 0.01358 -0.00045 0.00026 59 4XZ 0.00048 -0.00127 0.00059 0.00228 -0.00061 60 4YZ -0.00018 -0.00044 0.00002 0.00157 0.01298 61 5 H 1S -0.06072 0.11399 0.11466 0.13277 0.19840 62 2S -0.01370 0.02633 0.10652 0.11778 0.18449 63 6 H 1S 0.01244 -0.02532 -0.00578 0.04280 -0.02159 64 2S 0.01478 -0.02491 -0.02260 0.08390 -0.04710 65 7 C 1S -0.00166 0.00116 0.00416 -0.00083 -0.00393 66 2S 0.00180 -0.00602 -0.01243 -0.00014 0.01721 67 2PX -0.00484 0.01380 0.01314 -0.00386 -0.02142 68 2PY 0.00044 -0.00088 -0.00841 0.00409 0.00208 69 2PZ 0.00667 -0.02032 0.00036 -0.00084 0.02030 70 3S 0.00493 0.00654 -0.02667 0.01262 -0.00772 71 3PX -0.00487 0.01780 0.01829 -0.00411 -0.04004 72 3PY 0.00262 -0.01393 0.00436 -0.00272 0.02384 73 3PZ 0.00710 -0.00705 -0.01505 0.00148 0.00366 74 4XX 0.00003 -0.00027 0.00261 -0.00023 0.00025 75 4YY -0.00020 -0.00036 -0.00225 -0.00039 0.00211 76 4ZZ -0.00108 0.00087 0.00294 0.00001 -0.00330 77 4XY 0.00006 0.00018 -0.00513 0.00105 0.00184 78 4XZ 0.00025 -0.00052 -0.00626 0.00017 0.00395 79 4YZ 0.00004 -0.00038 0.00560 -0.00101 -0.00269 80 8 H 1S -0.00134 0.00450 -0.02321 0.00431 0.00549 81 2S -0.00290 0.01156 -0.03417 0.00320 -0.00535 82 9 C 1S -0.00108 0.00300 0.01071 -0.00246 -0.00776 83 2S 0.00162 -0.00286 -0.02643 0.00472 0.01445 84 2PX -0.00376 0.00775 0.07707 -0.01631 -0.04684 85 2PY 0.00055 -0.00090 0.00724 -0.00548 0.00143 86 2PZ 0.00436 -0.00757 -0.08487 0.01600 0.04883 87 3S 0.00590 -0.02382 -0.03582 0.00769 0.05508 88 3PX -0.00210 0.00064 0.07320 -0.02078 -0.03159 89 3PY 0.00130 -0.00889 0.03410 -0.00980 0.00179 90 3PZ 0.00272 -0.00976 -0.05445 0.00599 0.04592 91 4XX 0.00004 0.00004 -0.00224 0.00072 0.00086 92 4YY -0.00011 0.00013 -0.00039 -0.00063 0.00070 93 4ZZ -0.00034 0.00064 0.00370 -0.00032 -0.00267 94 4XY -0.00023 0.00065 0.00020 -0.00009 -0.00080 95 4XZ -0.00011 -0.00006 -0.00009 -0.00045 0.00056 96 4YZ 0.00014 -0.00084 0.00035 -0.00013 0.00087 97 10 H 1S -0.00059 -0.00037 0.01573 -0.00209 -0.00770 98 2S -0.00095 -0.00234 0.04507 -0.01333 -0.01190 99 11 H 1S -0.00846 0.01861 -0.00226 -0.03517 -0.00159 100 2S -0.01192 0.02565 0.00237 -0.06907 -0.01111 101 12 H 1S 0.01176 -0.02412 0.00318 -0.03566 0.02587 102 2S 0.01270 -0.02431 -0.00516 -0.07156 0.04316 103 13 O 1S -0.00040 0.00200 0.00489 0.00056 -0.00287 104 2S 0.00128 -0.00313 -0.01313 -0.00158 0.00446 105 2PX -0.00145 0.01408 0.02667 0.00201 -0.01632 106 2PY -0.00064 -0.00136 0.00380 -0.00520 -0.00397 107 2PZ -0.00076 -0.01553 -0.01283 -0.00611 0.00089 108 3S -0.00103 -0.01030 -0.02307 -0.00010 0.02534 109 3PX -0.00039 0.01018 0.01760 0.00162 -0.01471 110 3PY 0.00000 0.00125 0.01021 -0.00464 -0.01007 111 3PZ -0.00082 -0.00899 -0.00595 -0.00456 -0.00417 112 4XX 0.00012 -0.00036 0.00019 -0.00038 0.00001 113 4YY -0.00014 0.00039 -0.00186 0.00006 0.00012 114 4ZZ -0.00027 0.00128 0.00068 0.00004 -0.00170 115 4XY 0.00006 -0.00070 -0.00058 -0.00022 0.00102 116 4XZ 0.00015 -0.00023 -0.00269 0.00004 0.00095 117 4YZ -0.00001 0.00071 0.00168 0.00013 -0.00027 118 14 C 1S -0.00072 0.00109 0.00528 -0.00079 -0.00101 119 2S 0.00082 -0.00268 -0.01525 0.00269 0.00301 120 2PX -0.00078 0.00178 0.00745 -0.00258 0.00085 121 2PY -0.00006 0.00006 0.00211 0.00006 -0.00269 122 2PZ 0.00244 -0.00480 -0.01833 -0.00051 0.00021 123 3S 0.00366 -0.00335 -0.02863 -0.00113 0.00505 124 3PX -0.00268 0.00128 -0.01958 0.00338 0.00694 125 3PY -0.00043 0.00053 0.00582 -0.00006 0.00039 126 3PZ 0.00078 -0.00293 -0.02265 -0.00256 0.00026 127 4XX -0.00053 0.00014 0.00227 -0.00049 -0.00053 128 4YY -0.00012 0.00013 0.00077 -0.00021 -0.00049 129 4ZZ 0.00020 0.00017 -0.00155 0.00044 0.00020 130 4XY 0.00003 0.00031 0.00151 -0.00008 -0.00085 131 4XZ 0.00029 -0.00019 -0.00151 0.00022 0.00060 132 4YZ -0.00003 -0.00053 -0.00179 -0.00002 0.00096 133 15 H 1S -0.00099 0.00045 0.00893 -0.00193 -0.00135 134 2S -0.00075 0.00025 0.03013 -0.00612 -0.01031 135 16 H 1S 0.00160 -0.00230 -0.01192 0.00234 0.00200 136 2S 0.00222 -0.00036 0.02025 0.00634 0.00004 137 17 O 1S 0.00034 -0.00021 0.00091 -0.00027 -0.00033 138 2S 0.00025 -0.00066 -0.00068 -0.00111 0.00168 139 2PX 0.00113 -0.00233 -0.02198 0.00000 0.01267 140 2PY 0.00055 -0.00150 -0.00691 0.00366 0.00151 141 2PZ -0.00240 0.00417 0.03228 -0.00287 -0.01573 142 3S -0.00485 0.00595 -0.01291 0.00738 -0.00362 143 3PX 0.00171 -0.00401 -0.02122 -0.00010 0.01617 144 3PY -0.00120 0.00028 -0.01451 0.00542 0.00369 145 3PZ -0.00279 0.00377 0.03612 -0.00411 -0.01664 146 4XX 0.00056 -0.00029 -0.00166 -0.00010 0.00124 147 4YY 0.00027 -0.00029 -0.00077 -0.00043 0.00086 148 4ZZ 0.00046 -0.00017 0.00328 -0.00101 -0.00151 149 4XY 0.00007 -0.00010 -0.00054 -0.00006 0.00052 150 4XZ -0.00002 -0.00004 -0.00066 0.00003 0.00027 151 4YZ -0.00015 -0.00002 0.00029 -0.00002 -0.00001 152 18 C 1S -0.00305 0.00575 -0.00984 0.00204 -0.00884 153 2S 0.00636 -0.01554 0.02420 -0.00660 0.02326 154 2PX 0.00777 -0.02085 -0.00550 -0.00339 0.04205 155 2PY 0.00155 -0.00401 0.00748 0.00339 0.00450 156 2PZ 0.01196 -0.03063 0.02622 -0.01197 0.03203 157 3S 0.00750 -0.01401 0.07519 0.00797 0.02503 158 3PX 0.00543 -0.01340 -0.00469 0.01097 0.04154 159 3PY 0.00353 -0.00822 0.02124 0.00359 0.01210 160 3PZ 0.00712 -0.01495 0.00469 -0.00310 0.02263 161 4XX 0.00035 -0.00105 0.00701 -0.00037 -0.00253 162 4YY 0.00060 -0.00149 0.00107 -0.00165 0.00324 163 4ZZ -0.00191 0.00375 -0.00889 0.00371 -0.00403 164 4XY 0.00038 -0.00100 -0.00092 -0.00163 0.00299 165 4XZ -0.00061 0.00129 -0.00322 0.00165 -0.00343 166 4YZ 0.00035 -0.00111 -0.00104 -0.00042 0.00226 167 19 H 1S 0.00180 -0.00304 0.03514 -0.00229 -0.01179 168 2S 0.00193 -0.00332 0.02806 0.00224 -0.00877 169 20 H 1S -0.00783 0.01867 -0.02627 0.01468 -0.01847 170 2S -0.01119 0.02695 -0.07037 0.02198 -0.02826 171 21 C 1S -0.00255 0.00488 -0.00701 -0.00338 -0.00234 172 2S 0.00450 -0.00822 0.01812 0.00651 0.00174 173 2PX 0.00594 -0.00885 0.02339 0.01768 -0.00415 174 2PY 0.00383 -0.00886 -0.00961 -0.01110 0.02805 175 2PZ 0.00447 -0.00850 0.02133 0.01545 -0.00446 176 3S 0.01239 -0.02380 0.03194 0.02459 0.01169 177 3PX 0.00426 -0.00666 0.00827 0.02101 -0.00361 178 3PY 0.00323 -0.00794 -0.02328 -0.00675 0.02893 179 3PZ 0.00227 -0.00421 0.00671 0.00989 -0.00122 180 4XX 0.00011 -0.00014 -0.00125 0.00142 0.00014 181 4YY -0.00015 0.00032 0.00210 -0.00189 -0.00001 182 4ZZ -0.00016 0.00008 -0.00036 0.00085 -0.00041 183 4XY 0.00017 -0.00068 -0.00066 0.00031 0.00102 184 4XZ 0.00032 -0.00060 0.00105 0.00122 -0.00071 185 4YZ 0.00015 -0.00067 0.00010 -0.00100 0.00102 186 22 H 1S -0.00060 0.00042 0.00059 -0.00279 -0.00086 187 2S -0.00114 0.00020 -0.00571 -0.00476 0.00528 188 23 H 1S -0.00102 0.00114 -0.00865 0.00113 0.00058 189 2S -0.00141 0.00203 -0.03325 0.00638 0.01035 6 7 8 9 10 6 3S 0.24262 7 3PX -0.00217 0.15163 8 3PY -0.00678 -0.01690 0.05597 9 3PZ 0.02020 -0.04904 0.01028 0.06052 10 4XX -0.00820 -0.00108 0.00054 0.00025 0.00073 11 4YY -0.00263 -0.00106 -0.00293 0.00081 0.00010 12 4ZZ -0.00056 0.00318 0.00274 -0.00107 0.00023 13 4XY 0.00482 -0.00137 -0.00037 0.00252 -0.00014 14 4XZ 0.00661 -0.00143 0.00264 0.00247 -0.00008 15 4YZ 0.00580 0.00390 -0.00027 0.00193 0.00002 16 2 C 1S 0.01277 -0.00591 -0.00757 0.00345 0.00163 17 2S 0.01321 0.00208 0.01633 -0.02951 -0.00326 18 2PX 0.01367 0.09326 0.00713 -0.04965 -0.00643 19 2PY -0.08601 -0.01787 0.00801 0.04735 0.00212 20 2PZ 0.06539 -0.07453 0.08462 -0.01065 -0.00394 21 3S -0.02934 0.01836 0.00736 -0.02740 -0.00337 22 3PX 0.00061 0.06814 -0.00811 -0.03051 -0.00278 23 3PY -0.01338 -0.01905 0.00367 0.01547 0.00138 24 3PZ 0.00583 -0.04184 0.04058 0.00379 0.00018 25 4XX -0.00138 0.00479 -0.00224 -0.00013 0.00028 26 4YY -0.00533 0.00010 -0.00298 0.00079 -0.00007 27 4ZZ 0.00809 -0.00510 0.00382 0.00264 -0.00011 28 4XY -0.00240 -0.00298 -0.00025 0.00203 0.00022 29 4XZ 0.00251 0.00777 0.00015 -0.00296 -0.00008 30 4YZ -0.00507 0.00133 -0.00007 0.00156 0.00039 31 3 C 1S -0.00416 0.00124 -0.00435 0.00895 -0.00016 32 2S -0.01474 0.00649 0.01404 -0.00691 0.00034 33 2PX 0.00446 -0.03469 0.00948 0.00893 0.00095 34 2PY -0.08298 -0.00042 0.04722 -0.00377 0.00029 35 2PZ 0.03878 0.00002 -0.01130 -0.04335 -0.00112 36 3S -0.00584 -0.00010 0.01312 0.00604 0.00077 37 3PX -0.01257 -0.02683 0.01741 0.01417 0.00137 38 3PY -0.02468 0.00115 0.00855 -0.00183 0.00004 39 3PZ 0.02134 0.01875 -0.00884 -0.02251 -0.00031 40 4XX -0.00229 0.00076 0.00196 0.00045 0.00012 41 4YY 0.00631 0.00054 -0.00491 0.00001 -0.00018 42 4ZZ -0.00209 -0.00303 0.00129 0.00089 0.00000 43 4XY 0.00061 0.00109 -0.00023 -0.00111 -0.00007 44 4XZ -0.00269 0.00654 0.00044 -0.00323 0.00005 45 4YZ 0.00460 -0.00034 -0.00278 -0.00180 -0.00020 46 4 C 1S -0.00529 0.00217 0.01333 0.00198 0.00236 47 2S 0.03379 -0.00460 -0.04230 -0.01028 -0.00503 48 2PX -0.05244 0.12756 0.00837 -0.03829 0.00159 49 2PY 0.13018 0.00998 -0.09268 0.01935 -0.00702 50 2PZ -0.01851 -0.05020 -0.00244 0.05851 0.00056 51 3S -0.00851 -0.02714 -0.01997 -0.00119 -0.00380 52 3PX -0.02714 0.09098 0.00032 -0.03522 0.00110 53 3PY 0.01997 -0.00032 -0.01910 0.01040 -0.00168 54 3PZ -0.00119 -0.03522 -0.01040 0.02965 0.00011 55 4XX -0.00380 0.00110 0.00168 0.00011 0.00030 56 4YY 0.01117 0.00074 -0.00257 0.00073 -0.00042 57 4ZZ -0.00814 -0.00085 0.00467 0.00049 0.00033 58 4XY 0.00187 0.00852 -0.00160 -0.00276 -0.00008 59 4XZ -0.00257 0.00082 0.00085 -0.00068 -0.00001 60 4YZ 0.00441 -0.00244 -0.00017 0.00293 0.00011 61 5 H 1S 0.11578 0.04012 0.03896 0.05656 -0.00180 62 2S 0.05406 0.03440 0.02732 0.04067 0.00104 63 6 H 1S -0.06095 0.00055 0.02087 0.00389 0.00091 64 2S -0.06666 -0.00457 0.03651 0.00402 0.00158 65 7 C 1S 0.00369 0.00602 -0.00447 -0.00517 -0.00066 66 2S -0.00315 -0.01417 0.00325 0.01226 0.00061 67 2PX -0.01191 0.02800 0.00273 -0.01202 0.00165 68 2PY 0.01001 -0.01609 0.00837 0.00314 0.00002 69 2PZ -0.00187 -0.01598 -0.01338 0.01787 -0.00129 70 3S 0.00823 -0.02426 0.00304 0.01345 -0.00039 71 3PX -0.00965 0.02838 0.00390 -0.01603 0.00034 72 3PY -0.00629 -0.00538 -0.00100 0.00733 0.00002 73 3PZ 0.00079 -0.01969 -0.00404 0.01213 -0.00117 74 4XX -0.00236 0.00087 -0.00058 0.00141 -0.00008 75 4YY -0.00038 -0.00145 0.00027 0.00071 0.00003 76 4ZZ 0.00304 0.00289 -0.00024 -0.00319 0.00001 77 4XY -0.00173 -0.00372 0.00115 0.00274 0.00002 78 4XZ 0.00070 -0.00417 0.00096 0.00185 0.00020 79 4YZ 0.00044 0.00507 -0.00192 -0.00278 -0.00003 80 8 H 1S 0.00828 -0.01881 0.01310 0.00262 0.00069 81 2S 0.00977 -0.02116 0.01616 -0.00041 0.00070 82 9 C 1S -0.00067 0.00773 0.00063 -0.00504 -0.00006 83 2S -0.00074 -0.01822 0.00174 0.00987 0.00021 84 2PX 0.02260 0.06758 -0.02085 -0.04931 0.00010 85 2PY -0.01519 0.01243 -0.00246 -0.00029 0.00040 86 2PZ -0.02335 -0.07818 0.02592 0.04851 0.00031 87 3S -0.02228 -0.03456 0.00907 0.02589 0.00075 88 3PX 0.01467 0.05819 -0.01997 -0.03717 0.00007 89 3PY -0.00899 0.02674 -0.00698 -0.01056 0.00014 90 3PZ -0.01217 -0.05312 0.01333 0.03474 0.00036 91 4XX -0.00077 -0.00221 0.00093 0.00121 0.00002 92 4YY 0.00033 -0.00014 -0.00067 0.00057 0.00000 93 4ZZ 0.00090 0.00317 -0.00010 -0.00225 -0.00002 94 4XY -0.00060 0.00114 0.00032 -0.00014 0.00009 95 4XZ 0.00226 0.00002 -0.00093 -0.00079 -0.00003 96 4YZ 0.00037 -0.00042 -0.00087 0.00062 -0.00009 97 10 H 1S 0.01335 0.01326 -0.00866 -0.00929 -0.00039 98 2S 0.01742 0.03322 -0.01743 -0.01865 -0.00061 99 11 H 1S 0.05301 0.00004 -0.03213 0.00200 -0.00044 100 2S 0.05812 0.00483 -0.04573 -0.00258 -0.00116 101 12 H 1S -0.05311 -0.00106 -0.00118 0.01394 -0.00060 102 2S -0.04920 -0.00730 -0.00799 0.01956 -0.00026 103 13 O 1S 0.00489 0.00064 0.00020 -0.00270 -0.00013 104 2S -0.01364 -0.00344 0.00080 0.00771 0.00054 105 2PX -0.02696 0.01020 0.00305 0.01111 -0.00269 106 2PY -0.00629 0.01011 -0.00193 -0.00943 -0.00040 107 2PZ 0.05888 0.00543 -0.01075 -0.04173 0.00202 108 3S -0.01446 -0.00854 0.00021 0.00973 0.00095 109 3PX -0.02287 0.00577 0.00220 0.01067 -0.00203 110 3PY -0.00361 0.01271 -0.00190 -0.00950 -0.00038 111 3PZ 0.03957 0.00879 -0.00651 -0.03165 0.00158 112 4XX 0.00096 -0.00025 -0.00032 -0.00011 -0.00003 113 4YY 0.00037 -0.00165 0.00017 0.00097 0.00001 114 4ZZ -0.00041 0.00065 0.00041 -0.00026 -0.00001 115 4XY 0.00093 -0.00017 -0.00034 -0.00028 0.00013 116 4XZ -0.00099 -0.00182 0.00047 0.00109 0.00007 117 4YZ -0.00221 0.00089 0.00028 0.00113 -0.00008 118 14 C 1S 0.00277 0.00433 0.00069 -0.00204 -0.00038 119 2S 0.00069 -0.01184 0.00023 0.00370 0.00033 120 2PX -0.00110 0.00796 -0.00118 -0.00208 -0.00051 121 2PY 0.00607 -0.00036 -0.00190 -0.00276 0.00012 122 2PZ -0.01425 -0.01195 -0.00311 0.00436 0.00119 123 3S 0.00049 -0.02299 0.00015 0.00798 0.00015 124 3PX -0.00187 -0.01384 0.00185 0.00745 -0.00028 125 3PY 0.00593 0.00267 -0.00149 -0.00332 -0.00009 126 3PZ 0.00158 -0.01127 -0.00231 -0.00137 0.00068 127 4XX 0.00201 0.00222 -0.00029 -0.00179 0.00003 128 4YY 0.00062 0.00089 -0.00002 -0.00067 -0.00006 129 4ZZ -0.00253 -0.00198 0.00022 0.00197 0.00000 130 4XY -0.00127 0.00106 0.00020 -0.00001 -0.00009 131 4XZ -0.00016 -0.00128 0.00017 0.00073 0.00001 132 4YZ 0.00150 -0.00111 -0.00004 -0.00054 0.00006 133 15 H 1S 0.00665 0.00961 -0.00133 -0.00674 -0.00012 134 2S 0.01057 0.02845 -0.00406 -0.01852 0.00017 135 16 H 1S -0.01363 -0.01160 -0.00062 0.00849 0.00064 136 2S -0.02224 0.00689 0.00109 0.00881 0.00021 137 17 O 1S -0.00424 0.00108 0.00031 0.00230 0.00013 138 2S 0.01273 -0.00207 -0.00219 -0.00609 -0.00050 139 2PX -0.00871 -0.01950 0.00155 0.01632 -0.00013 140 2PY 0.00449 -0.00551 0.00350 -0.00194 0.00004 141 2PZ -0.00470 0.03477 0.00098 -0.01229 -0.00022 142 3S 0.01454 -0.00491 0.00039 -0.00581 -0.00068 143 3PX -0.00549 -0.02064 0.00184 0.01441 0.00007 144 3PY 0.00486 -0.01014 0.00349 0.00114 0.00005 145 3PZ 0.00077 0.03510 -0.00227 -0.01582 -0.00019 146 4XX -0.00024 -0.00165 0.00050 0.00096 -0.00001 147 4YY 0.00045 -0.00083 -0.00010 0.00028 0.00000 148 4ZZ -0.00025 0.00234 -0.00086 -0.00118 -0.00001 149 4XY 0.00012 -0.00066 -0.00007 0.00049 -0.00002 150 4XZ 0.00068 -0.00037 -0.00041 -0.00014 -0.00001 151 4YZ -0.00011 0.00029 0.00014 0.00003 -0.00001 152 18 C 1S 0.00498 -0.00819 0.00493 -0.00282 -0.00098 153 2S -0.00999 0.01797 -0.00984 0.00389 0.00167 154 2PX 0.01023 -0.01466 -0.01903 -0.00188 0.00169 155 2PY 0.01175 0.00638 0.00542 -0.00909 0.00109 156 2PZ -0.03447 0.02451 -0.03375 0.01131 0.00327 157 3S 0.01484 0.05350 -0.01985 -0.01203 0.00211 158 3PX 0.00859 -0.01247 -0.00465 0.00425 0.00127 159 3PY -0.00718 0.01460 0.00667 -0.00407 0.00098 160 3PZ -0.00785 0.00631 -0.01510 0.00469 0.00182 161 4XX -0.00105 0.00469 -0.00163 -0.00118 -0.00005 162 4YY -0.00246 0.00025 -0.00015 0.00103 0.00005 163 4ZZ 0.00364 -0.00503 0.00307 -0.00061 -0.00008 164 4XY 0.00146 -0.00170 -0.00118 0.00004 0.00004 165 4XZ 0.00118 -0.00144 -0.00020 -0.00109 -0.00001 166 4YZ -0.00088 -0.00046 -0.00139 0.00100 0.00012 167 19 H 1S -0.01728 0.03146 -0.00172 0.00129 0.00027 168 2S -0.01791 0.02119 0.00007 0.00603 -0.00046 169 20 H 1S 0.02424 -0.01830 0.02400 -0.00800 -0.00105 170 2S 0.02857 -0.04465 0.03128 -0.00484 -0.00112 171 21 C 1S 0.01248 -0.00588 -0.00317 -0.00123 -0.00038 172 2S -0.02236 0.01418 0.00523 0.00108 0.00064 173 2PX -0.06964 0.03361 0.01420 0.01597 0.00049 174 2PY -0.01786 -0.01178 -0.00792 0.01682 -0.00010 175 2PZ -0.03532 0.01573 0.02163 -0.00136 0.00080 176 3S -0.05642 0.02649 0.02061 0.00192 0.00192 177 3PX -0.03816 0.01490 0.01106 0.00911 0.00037 178 3PY -0.01494 -0.02085 0.00081 0.01718 -0.00003 179 3PZ -0.01627 0.00658 0.01149 -0.00086 0.00042 180 4XX -0.00087 -0.00170 0.00214 0.00058 0.00006 181 4YY 0.00088 0.00174 -0.00177 -0.00001 0.00000 182 4ZZ 0.00216 0.00007 -0.00069 -0.00135 -0.00008 183 4XY 0.00154 -0.00141 -0.00023 -0.00084 0.00004 184 4XZ -0.00247 0.00137 0.00079 -0.00025 -0.00001 185 4YZ -0.00070 0.00015 -0.00128 0.00051 0.00007 186 22 H 1S 0.01454 0.00265 -0.01179 -0.00440 -0.00018 187 2S 0.02244 -0.00203 -0.01606 -0.00483 -0.00044 188 23 H 1S 0.02435 -0.01614 0.00459 -0.00855 0.00034 189 2S 0.02282 -0.03611 0.00886 0.00295 0.00026 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00051 0.00107 13 4XY -0.00010 0.00022 0.00080 14 4XZ -0.00031 0.00016 0.00004 0.00070 15 4YZ -0.00004 0.00009 0.00037 0.00036 0.00133 16 2 C 1S 0.00121 -0.00344 0.00174 -0.00189 0.00475 17 2S -0.00324 0.00626 -0.00344 0.00380 -0.00878 18 2PX -0.00101 0.00537 0.00468 -0.00862 -0.00518 19 2PY 0.01298 -0.00852 -0.00069 -0.00418 -0.00229 20 2PZ -0.00340 -0.00384 -0.00554 0.00361 -0.00841 21 3S -0.00262 0.00717 -0.00320 0.00087 -0.01073 22 3PX -0.00162 0.00463 0.00401 -0.00450 -0.00186 23 3PY 0.00408 -0.00326 -0.00028 -0.00020 -0.00055 24 3PZ -0.00087 -0.00351 -0.00417 0.00251 -0.00324 25 4XX -0.00018 0.00016 0.00023 -0.00015 0.00055 26 4YY 0.00092 -0.00064 -0.00014 -0.00047 -0.00035 27 4ZZ -0.00041 0.00009 0.00024 0.00039 0.00029 28 4XY 0.00008 -0.00007 0.00000 0.00021 -0.00002 29 4XZ -0.00025 0.00026 -0.00021 0.00031 0.00030 30 4YZ -0.00012 0.00036 0.00020 0.00003 0.00041 31 3 C 1S -0.00103 0.00004 -0.00036 -0.00025 -0.00202 32 2S 0.00209 -0.00018 0.00082 0.00047 0.00425 33 2PX 0.00249 -0.00180 -0.00704 0.00157 0.00516 34 2PY 0.00426 -0.00073 -0.00033 0.00064 0.00608 35 2PZ 0.00238 0.00265 0.00783 0.00025 0.00550 36 3S 0.00178 0.00033 0.00039 0.00106 0.00700 37 3PX 0.00127 -0.00174 -0.00546 0.00189 0.00258 38 3PY 0.00121 0.00037 -0.00068 0.00029 0.00331 39 3PZ -0.00035 0.00244 0.00502 0.00034 0.00233 40 4XX -0.00011 0.00001 -0.00034 0.00002 -0.00012 41 4YY -0.00005 -0.00023 -0.00002 -0.00011 -0.00015 42 4ZZ 0.00017 0.00009 0.00028 -0.00002 -0.00014 43 4XY 0.00010 -0.00001 -0.00017 -0.00005 0.00020 44 4XZ 0.00011 -0.00004 -0.00040 0.00006 0.00012 45 4YZ 0.00035 -0.00029 0.00014 -0.00005 0.00026 46 4 C 1S -0.00668 0.00304 0.00007 0.00048 0.00018 47 2S 0.01180 -0.00672 -0.00011 -0.00127 0.00044 48 2PX 0.00004 -0.00028 -0.01358 0.00059 -0.00002 49 2PY 0.00554 -0.01087 -0.00045 -0.00228 0.00157 50 2PZ -0.00113 -0.00005 -0.00026 -0.00061 -0.01298 51 3S 0.01117 -0.00814 -0.00187 -0.00257 -0.00441 52 3PX 0.00074 -0.00085 -0.00851 0.00082 0.00244 53 3PY 0.00257 -0.00467 -0.00160 -0.00085 -0.00017 54 3PZ 0.00073 0.00049 0.00276 -0.00068 -0.00293 55 4XX -0.00042 0.00033 0.00008 -0.00001 -0.00011 56 4YY -0.00017 -0.00011 0.00011 0.00015 -0.00006 57 4ZZ -0.00011 0.00032 -0.00027 0.00006 0.00004 58 4XY -0.00011 0.00027 0.00030 -0.00010 0.00051 59 4XZ 0.00015 0.00006 0.00010 0.00002 -0.00022 60 4YZ 0.00006 -0.00004 0.00051 0.00022 0.00087 61 5 H 1S -0.00369 0.00495 0.00646 0.00807 0.01184 62 2S -0.00320 0.00544 0.00613 0.00591 0.01139 63 6 H 1S 0.00186 0.00082 -0.00441 0.00000 -0.00763 64 2S -0.00141 0.00207 -0.00466 0.00043 -0.00811 65 7 C 1S -0.00014 -0.00095 -0.00079 0.00040 0.00017 66 2S -0.00023 0.00085 0.00130 -0.00101 -0.00015 67 2PX 0.00236 -0.00518 -0.00519 0.00317 0.00097 68 2PY -0.00062 0.00172 0.00095 -0.00036 0.00002 69 2PZ -0.00246 0.00541 0.00557 -0.00468 -0.00106 70 3S -0.00240 0.00309 0.00198 -0.00130 -0.00222 71 3PX 0.00145 -0.00328 -0.00442 0.00201 -0.00020 72 3PY 0.00041 0.00110 0.00221 -0.00109 0.00055 73 3PZ -0.00168 0.00336 0.00330 -0.00287 -0.00174 74 4XX -0.00002 0.00039 0.00020 -0.00002 0.00005 75 4YY 0.00011 -0.00018 -0.00003 0.00003 -0.00002 76 4ZZ -0.00006 -0.00014 -0.00015 0.00001 0.00002 77 4XY -0.00005 -0.00003 -0.00004 0.00002 0.00003 78 4XZ 0.00009 -0.00035 -0.00013 0.00009 0.00003 79 4YZ -0.00001 -0.00005 0.00006 -0.00006 -0.00005 80 8 H 1S 0.00042 -0.00093 -0.00115 0.00101 0.00019 81 2S 0.00074 -0.00247 -0.00310 0.00160 -0.00007 82 9 C 1S -0.00009 0.00010 -0.00001 0.00010 -0.00009 83 2S 0.00011 -0.00029 0.00018 -0.00010 -0.00039 84 2PX 0.00019 -0.00115 -0.00039 0.00098 -0.00013 85 2PY 0.00065 -0.00164 -0.00093 0.00008 0.00005 86 2PZ -0.00022 0.00114 -0.00042 -0.00096 0.00009 87 3S 0.00167 -0.00072 0.00095 -0.00082 0.00124 88 3PX 0.00038 -0.00053 -0.00035 0.00030 0.00114 89 3PY 0.00091 -0.00069 0.00045 -0.00034 0.00103 90 3PZ 0.00019 0.00076 0.00053 -0.00073 0.00091 91 4XX 0.00001 0.00007 -0.00013 0.00005 0.00002 92 4YY -0.00002 0.00000 0.00010 -0.00004 -0.00007 93 4ZZ 0.00001 -0.00008 -0.00011 0.00006 0.00007 94 4XY 0.00010 -0.00027 -0.00032 0.00015 0.00003 95 4XZ -0.00008 0.00007 0.00032 -0.00004 -0.00014 96 4YZ -0.00011 0.00029 0.00035 -0.00021 -0.00004 97 10 H 1S -0.00036 0.00072 0.00146 -0.00027 -0.00024 98 2S -0.00045 0.00125 0.00248 -0.00080 0.00035 99 11 H 1S -0.00130 -0.00064 -0.00023 -0.00039 -0.00182 100 2S -0.00118 -0.00078 0.00037 -0.00097 -0.00228 101 12 H 1S 0.00793 -0.00349 -0.00137 -0.00270 -0.00524 102 2S 0.00859 -0.00615 -0.00141 -0.00334 -0.00307 103 13 O 1S 0.00023 0.00055 0.00003 -0.00001 -0.00002 104 2S -0.00026 -0.00102 -0.00016 -0.00007 -0.00012 105 2PX 0.00052 0.00373 0.00198 0.00001 -0.00046 106 2PY -0.00072 -0.00118 -0.00006 0.00039 -0.00013 107 2PZ -0.00105 -0.00490 -0.00230 -0.00007 0.00004 108 3S -0.00009 -0.00206 0.00026 0.00072 0.00075 109 3PX 0.00013 0.00316 0.00175 -0.00043 -0.00077 110 3PY -0.00055 -0.00072 -0.00042 0.00019 -0.00010 111 3PZ -0.00049 -0.00412 -0.00240 0.00029 0.00005 112 4XX -0.00010 0.00012 0.00014 -0.00015 -0.00005 113 4YY 0.00006 0.00005 -0.00002 -0.00002 -0.00006 114 4ZZ 0.00004 -0.00003 -0.00017 0.00011 0.00002 115 4XY -0.00002 -0.00013 -0.00006 -0.00002 0.00005 116 4XZ 0.00004 -0.00007 -0.00003 0.00006 -0.00001 117 4YZ 0.00008 0.00014 0.00004 0.00004 0.00002 118 14 C 1S -0.00006 -0.00010 -0.00008 0.00019 0.00006 119 2S -0.00015 0.00010 0.00037 -0.00028 -0.00022 120 2PX 0.00003 -0.00044 -0.00010 0.00026 0.00010 121 2PY 0.00019 0.00025 0.00010 -0.00022 -0.00022 122 2PZ -0.00013 -0.00055 0.00020 0.00000 -0.00046 123 3S -0.00003 0.00026 0.00081 -0.00058 -0.00051 124 3PX 0.00006 0.00010 0.00066 0.00011 -0.00032 125 3PY -0.00013 0.00031 0.00045 -0.00012 0.00010 126 3PZ -0.00010 -0.00121 0.00029 0.00011 -0.00055 127 4XX -0.00003 -0.00015 -0.00008 0.00000 0.00003 128 4YY -0.00001 -0.00005 -0.00001 0.00001 0.00001 129 4ZZ 0.00005 0.00020 0.00005 -0.00001 0.00000 130 4XY -0.00001 0.00010 0.00011 0.00000 -0.00005 131 4XZ 0.00002 0.00004 0.00004 -0.00001 -0.00002 132 4YZ -0.00003 -0.00014 -0.00012 0.00002 0.00005 133 15 H 1S -0.00009 -0.00067 -0.00028 0.00013 0.00012 134 2S -0.00015 -0.00148 -0.00111 0.00034 0.00039 135 16 H 1S -0.00002 0.00050 0.00026 -0.00018 -0.00016 136 2S 0.00001 0.00171 -0.00035 -0.00007 0.00057 137 17 O 1S 0.00004 -0.00003 -0.00032 -0.00006 0.00017 138 2S -0.00016 0.00009 0.00082 0.00002 -0.00023 139 2PX 0.00062 0.00003 -0.00151 -0.00016 0.00106 140 2PY -0.00048 0.00048 0.00011 -0.00004 0.00002 141 2PZ -0.00039 -0.00145 0.00079 0.00029 -0.00063 142 3S -0.00061 -0.00024 0.00105 0.00055 -0.00136 143 3PX 0.00052 0.00007 -0.00101 -0.00023 0.00104 144 3PY -0.00050 0.00032 0.00031 0.00013 -0.00028 145 3PZ -0.00024 -0.00109 0.00054 0.00033 -0.00033 146 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 147 4YY 0.00000 0.00004 0.00007 -0.00005 0.00002 148 4ZZ 0.00003 0.00004 0.00001 -0.00003 0.00005 149 4XY 0.00002 0.00003 -0.00002 0.00000 0.00006 150 4XZ -0.00002 0.00002 0.00011 0.00000 -0.00004 151 4YZ -0.00004 0.00000 0.00010 -0.00003 -0.00002 152 18 C 1S 0.00075 -0.00098 0.00015 -0.00102 -0.00091 153 2S -0.00154 0.00151 -0.00019 0.00218 0.00193 154 2PX -0.00304 0.00433 -0.00107 0.00557 0.00337 155 2PY -0.00117 0.00113 -0.00139 0.00178 0.00224 156 2PZ -0.00264 0.00325 -0.00069 0.00449 0.00243 157 3S -0.00428 0.00294 0.00065 0.00315 0.00360 158 3PX -0.00170 0.00205 -0.00010 0.00319 0.00271 159 3PY 0.00023 -0.00019 -0.00123 0.00096 0.00219 160 3PZ -0.00134 0.00089 -0.00027 0.00235 0.00141 161 4XX -0.00020 0.00045 0.00022 -0.00019 0.00001 162 4YY 0.00035 -0.00027 -0.00008 -0.00009 -0.00004 163 4ZZ -0.00006 -0.00024 -0.00024 0.00016 -0.00019 164 4XY 0.00010 0.00004 -0.00007 0.00014 0.00004 165 4XZ -0.00022 0.00019 -0.00017 0.00031 -0.00009 166 4YZ 0.00005 0.00001 -0.00005 0.00016 0.00002 167 19 H 1S -0.00011 0.00012 0.00102 -0.00165 -0.00018 168 2S -0.00014 0.00121 0.00241 -0.00261 -0.00062 169 20 H 1S 0.00028 -0.00148 -0.00073 -0.00071 -0.00061 170 2S 0.00047 -0.00273 -0.00153 -0.00032 -0.00189 171 21 C 1S -0.00018 0.00013 0.00024 -0.00007 0.00013 172 2S 0.00035 -0.00028 -0.00063 0.00011 -0.00062 173 2PX -0.00026 0.00024 0.00068 -0.00010 -0.00126 174 2PY 0.00182 -0.00127 0.00109 -0.00049 -0.00002 175 2PZ -0.00075 0.00006 -0.00085 0.00046 -0.00076 176 3S 0.00215 -0.00218 -0.00313 0.00074 -0.00090 177 3PX -0.00049 0.00051 0.00052 -0.00013 -0.00146 178 3PY 0.00219 -0.00157 0.00088 -0.00068 0.00000 179 3PZ -0.00025 -0.00027 -0.00014 0.00024 -0.00076 180 4XX 0.00001 -0.00004 -0.00036 0.00004 0.00012 181 4YY -0.00009 0.00002 0.00003 0.00000 -0.00009 182 4ZZ 0.00003 0.00008 0.00036 -0.00002 0.00009 183 4XY -0.00007 0.00015 -0.00005 0.00017 0.00022 184 4XZ 0.00005 0.00000 0.00013 0.00000 0.00008 185 4YZ -0.00002 0.00008 -0.00005 0.00012 0.00017 186 22 H 1S 0.00010 0.00058 0.00104 0.00002 0.00066 187 2S -0.00012 0.00103 0.00296 -0.00001 0.00108 188 23 H 1S -0.00027 0.00003 -0.00188 0.00066 0.00074 189 2S -0.00052 0.00047 -0.00176 0.00072 0.00086 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.05943 0.32316 18 2PX -0.00083 -0.00632 0.35994 19 2PY -0.00258 -0.00129 0.01404 0.40872 20 2PZ -0.00441 0.01066 0.03381 -0.02220 0.38741 21 3S -0.20447 0.29256 0.05713 -0.00199 -0.00928 22 3PX -0.00418 0.00218 0.18732 -0.02393 -0.03752 23 3PY 0.00975 0.00723 -0.02975 0.13855 -0.00260 24 3PZ 0.00874 -0.01518 -0.04672 0.00758 0.17823 25 4XX -0.01219 -0.01140 -0.00060 -0.00677 -0.00935 26 4YY -0.01817 0.00144 0.00402 0.02139 -0.00295 27 4ZZ -0.01332 -0.00799 -0.00182 -0.00895 0.00877 28 4XY -0.00134 0.00303 -0.00845 0.00337 -0.00299 29 4XZ -0.00254 0.00564 -0.00236 -0.00557 -0.00254 30 4YZ 0.00138 -0.00309 -0.00335 -0.00092 -0.01143 31 3 C 1S -0.00469 0.00636 0.00325 -0.01023 -0.00351 32 2S 0.00636 -0.01996 -0.00537 0.02834 0.01001 33 2PX 0.00325 -0.00537 -0.09221 0.02241 0.03274 34 2PY 0.01023 -0.02834 -0.02241 0.03697 0.01932 35 2PZ -0.00351 0.01001 0.03275 -0.01932 -0.06338 36 3S 0.02939 -0.02952 -0.02402 0.03316 -0.01943 37 3PX 0.00261 -0.00470 -0.08134 0.02646 0.04053 38 3PY 0.01155 -0.00747 -0.01625 -0.00953 -0.01710 39 3PZ -0.00265 0.00941 0.02858 -0.01995 -0.05374 40 4XX -0.00042 -0.00018 -0.00141 0.00105 0.00171 41 4YY -0.00082 0.00050 0.00117 -0.00130 -0.00176 42 4ZZ -0.00045 -0.00023 0.00098 0.00050 -0.00029 43 4XY -0.00010 0.00026 -0.00047 -0.00065 -0.00105 44 4XZ 0.00001 0.00058 -0.00119 -0.00017 0.00081 45 4YZ 0.00036 -0.00054 -0.00108 0.00065 -0.00213 46 4 C 1S -0.00342 0.00802 0.00172 -0.01132 0.00913 47 2S 0.00815 -0.01988 -0.00479 0.02668 -0.02981 48 2PX -0.00516 0.01444 -0.02583 -0.00556 0.02077 49 2PY 0.01256 -0.03328 -0.00433 0.03314 -0.03491 50 2PZ -0.00253 0.00779 0.01379 -0.00495 0.01227 51 3S -0.00416 -0.01474 0.00446 0.08298 0.03878 52 3PX 0.00124 0.00649 -0.03469 0.00043 0.00002 53 3PY 0.00435 -0.01404 -0.00948 0.04722 0.01130 54 3PZ 0.00895 -0.00691 0.00893 0.00378 -0.04335 55 4XX -0.00016 0.00034 0.00095 -0.00029 -0.00112 56 4YY -0.00103 0.00209 0.00249 -0.00426 0.00238 57 4ZZ 0.00004 -0.00018 -0.00180 0.00073 0.00265 58 4XY 0.00036 -0.00082 0.00704 -0.00033 -0.00783 59 4XZ -0.00025 0.00047 0.00157 -0.00064 0.00025 60 4YZ 0.00202 -0.00425 -0.00516 0.00608 -0.00550 61 5 H 1S 0.01297 -0.02822 -0.01429 0.00410 -0.04329 62 2S 0.01894 -0.03426 -0.03410 -0.00002 -0.09303 63 6 H 1S -0.00731 0.01725 0.00228 -0.01458 0.03408 64 2S -0.01235 0.02531 0.00661 -0.03006 0.07007 65 7 C 1S -0.00147 0.00181 -0.01368 0.00686 0.00689 66 2S 0.00119 -0.01430 0.02011 -0.00736 -0.01363 67 2PX 0.00632 -0.00723 -0.10795 0.04575 0.07683 68 2PY 0.00004 -0.00338 0.03206 -0.02358 -0.01699 69 2PZ -0.01081 0.01516 0.10705 -0.03463 -0.08740 70 3S 0.01520 0.00285 0.05572 -0.05149 -0.00668 71 3PX -0.00393 0.00876 -0.05402 0.02837 0.06206 72 3PY 0.00195 -0.00948 0.03171 0.01020 -0.03239 73 3PZ -0.00016 0.01058 0.07629 -0.02509 -0.03968 74 4XX -0.00156 0.00291 0.00342 -0.00280 -0.00655 75 4YY 0.00014 -0.00121 -0.00212 0.00335 0.00171 76 4ZZ -0.00017 -0.00024 -0.00024 -0.00073 0.00275 77 4XY 0.00075 -0.00183 -0.00244 -0.00112 0.00236 78 4XZ 0.00159 -0.00366 -0.00738 0.00300 0.00460 79 4YZ -0.00090 0.00218 0.00148 0.00141 -0.00159 80 8 H 1S 0.00680 -0.01583 -0.01705 -0.00024 0.02379 81 2S 0.00742 -0.01334 -0.04584 0.01009 0.05281 82 9 C 1S -0.00125 0.00386 0.00399 -0.00599 -0.00304 83 2S 0.00320 -0.00360 -0.01065 0.00961 0.00923 84 2PX -0.00537 0.01635 -0.00171 -0.00607 -0.00329 85 2PY 0.00259 -0.00595 -0.02276 0.02097 0.01508 86 2PZ 0.00613 -0.01545 -0.00825 0.00661 0.00789 87 3S 0.00086 -0.02498 -0.01083 0.05315 -0.00593 88 3PX -0.00353 0.00995 0.00226 -0.00636 -0.02214 89 3PY -0.00036 -0.00595 0.00201 0.01890 -0.01449 90 3PZ 0.00353 -0.01869 -0.00690 0.00777 -0.00843 91 4XX -0.00016 -0.00002 -0.00069 -0.00029 0.00052 92 4YY 0.00000 0.00005 0.00062 -0.00002 -0.00080 93 4ZZ -0.00018 0.00085 -0.00096 -0.00049 0.00065 94 4XY 0.00032 -0.00024 -0.00564 0.00277 0.00410 95 4XZ -0.00011 0.00052 0.00240 -0.00128 -0.00226 96 4YZ -0.00055 0.00046 0.00618 -0.00234 -0.00476 97 10 H 1S -0.00262 0.00593 0.02055 -0.01058 -0.01597 98 2S -0.00401 0.00650 0.03688 -0.01930 -0.04084 99 11 H 1S -0.00246 0.00741 0.00510 -0.00904 -0.00794 100 2S -0.00333 0.01314 0.01570 -0.02516 -0.02842 101 12 H 1S -0.05970 0.11309 0.03700 0.26254 -0.02390 102 2S -0.01326 0.02695 0.02515 0.24075 -0.00307 103 13 O 1S -0.00086 0.00348 0.00873 -0.00063 -0.00200 104 2S 0.00224 -0.00651 -0.01883 0.00084 0.00621 105 2PX -0.01186 0.02131 0.07646 -0.01692 -0.03521 106 2PY 0.00216 -0.00271 -0.00689 -0.00369 0.00322 107 2PZ 0.01175 -0.01621 -0.06910 0.01999 0.04092 108 3S 0.00146 -0.01677 -0.05077 0.00541 0.00302 109 3PX -0.00829 0.01904 0.06638 -0.01536 -0.02832 110 3PY 0.00122 0.00007 -0.00042 -0.00448 0.00370 111 3PZ 0.00999 -0.01249 -0.06013 0.01976 0.04049 112 4XX -0.00002 0.00011 0.00361 -0.00142 -0.00196 113 4YY -0.00012 0.00102 0.00006 0.00088 0.00052 114 4ZZ 0.00018 0.00085 -0.00105 -0.00005 0.00179 115 4XY 0.00045 -0.00109 -0.00311 0.00056 0.00081 116 4XZ 0.00021 -0.00075 -0.00244 0.00031 0.00115 117 4YZ -0.00044 0.00075 0.00161 0.00010 -0.00113 118 14 C 1S 0.00025 0.00026 -0.00136 -0.00015 0.00016 119 2S -0.00006 0.00034 0.00337 -0.00054 0.00018 120 2PX 0.00108 -0.00207 -0.00740 0.00092 0.00238 121 2PY -0.00068 0.00108 0.00752 0.00107 -0.00085 122 2PZ 0.00007 0.00004 -0.00723 0.00215 0.00456 123 3S -0.00128 -0.00122 0.01089 0.00004 -0.00054 124 3PX 0.00068 0.00013 -0.00126 0.00021 0.00392 125 3PY -0.00003 -0.00068 0.00935 -0.00263 -0.00551 126 3PZ 0.00106 -0.00181 -0.01789 0.00420 0.01282 127 4XX 0.00048 -0.00042 -0.00239 0.00028 0.00103 128 4YY 0.00013 -0.00008 0.00003 0.00012 0.00030 129 4ZZ -0.00039 0.00057 0.00261 -0.00067 -0.00122 130 4XY -0.00036 0.00077 0.00255 -0.00083 -0.00134 131 4XZ -0.00011 0.00007 0.00005 0.00024 -0.00013 132 4YZ 0.00054 -0.00090 -0.00280 0.00054 0.00144 133 15 H 1S 0.00160 -0.00198 -0.01044 0.00157 0.00438 134 2S 0.00238 -0.00252 -0.02212 0.00338 0.00788 135 16 H 1S -0.00138 0.00168 0.00775 -0.00188 -0.00413 136 2S -0.00283 0.00407 0.02170 -0.00691 -0.01857 137 17 O 1S -0.00019 -0.00114 -0.00169 0.00107 0.00057 138 2S 0.00003 0.00175 0.00715 -0.00299 -0.00535 139 2PX 0.00138 -0.00858 -0.00723 0.00761 0.00553 140 2PY 0.00004 0.00065 0.00415 -0.00761 -0.00339 141 2PZ -0.00020 0.00559 -0.00813 0.00585 0.00566 142 3S 0.00213 0.00638 0.00237 -0.00661 0.01287 143 3PX 0.00124 -0.00945 -0.00687 0.00747 0.00099 144 3PY 0.00053 0.00104 -0.00005 -0.00707 0.00142 145 3PZ -0.00087 0.00633 -0.00493 0.00343 0.00113 146 4XX 0.00024 -0.00066 -0.00022 0.00022 -0.00014 147 4YY -0.00017 -0.00029 0.00086 -0.00009 -0.00120 148 4ZZ -0.00040 0.00017 0.00180 -0.00054 -0.00166 149 4XY -0.00005 -0.00030 0.00024 -0.00011 -0.00041 150 4XZ -0.00005 0.00014 0.00062 -0.00026 -0.00041 151 4YZ 0.00001 0.00008 0.00079 -0.00033 -0.00059 152 18 C 1S 0.01250 -0.02354 0.04269 0.02955 0.03884 153 2S -0.02433 0.03980 -0.08673 -0.05426 -0.07986 154 2PX -0.05304 0.11361 -0.14646 -0.10209 -0.15099 155 2PY -0.02379 0.05004 -0.09917 -0.03151 -0.05993 156 2PZ -0.03923 0.07930 -0.13829 -0.06941 -0.09251 157 3S 0.00929 0.01814 -0.08631 -0.11298 -0.09942 158 3PX -0.00931 0.03452 -0.08052 -0.05041 -0.07010 159 3PY -0.00488 0.00854 -0.05486 0.00411 -0.02522 160 3PZ -0.00594 0.02439 -0.07524 -0.03300 -0.03481 161 4XX -0.00213 0.00319 0.00624 -0.00425 -0.00682 162 4YY 0.00069 -0.00219 0.00193 0.01004 0.00170 163 4ZZ -0.00060 0.00058 -0.00417 -0.00135 0.01000 164 4XY -0.00337 0.00623 -0.00484 0.00287 -0.00612 165 4XZ -0.00443 0.00883 -0.00638 -0.00589 -0.00120 166 4YZ -0.00256 0.00459 -0.00613 0.00225 -0.00224 167 19 H 1S 0.00792 -0.02369 0.02677 0.00441 0.00953 168 2S 0.01211 -0.03000 0.06961 0.00603 0.00575 169 20 H 1S 0.00832 -0.01858 0.01157 0.00244 0.03483 170 2S 0.01288 -0.02369 0.00278 0.01110 0.08425 171 21 C 1S -0.00187 0.00452 -0.00289 -0.00978 -0.00497 172 2S 0.00486 -0.00924 0.01169 0.01892 0.01166 173 2PX 0.00268 -0.01217 0.01586 0.00678 0.01118 174 2PY 0.00986 -0.02594 0.02943 0.03479 0.01199 175 2PZ 0.00286 -0.00840 0.00831 0.00533 0.00900 176 3S -0.00390 -0.01093 -0.01755 0.08172 0.03867 177 3PX -0.00100 -0.00566 0.01495 0.00183 0.01231 178 3PY 0.00654 -0.02138 0.01649 0.05322 0.01643 179 3PZ -0.00050 -0.00556 0.00329 0.00790 0.00945 180 4XX 0.00020 -0.00051 -0.00289 0.00128 0.00231 181 4YY -0.00053 0.00086 0.00020 -0.00202 -0.00244 182 4ZZ -0.00032 0.00078 0.00140 -0.00089 -0.00142 183 4XY -0.00129 0.00291 -0.00461 -0.00393 -0.00429 184 4XZ 0.00019 -0.00071 0.00102 0.00055 0.00065 185 4YZ -0.00090 0.00179 -0.00474 -0.00234 -0.00258 186 22 H 1S -0.00400 0.01065 -0.00789 -0.01044 -0.01464 187 2S -0.00548 0.01187 -0.00428 -0.02107 -0.02893 188 23 H 1S -0.00203 0.00888 -0.02410 -0.00485 -0.00174 189 2S -0.00284 0.00870 -0.03117 -0.01346 -0.00252 21 22 23 24 25 21 3S 0.31796 22 3PX 0.03831 0.11480 23 3PY -0.01288 -0.02645 0.06072 24 3PZ -0.03448 -0.05049 0.00950 0.10190 25 4XX -0.00907 0.00211 -0.00270 -0.00364 0.00135 26 4YY 0.00397 0.00050 0.00646 -0.00111 -0.00047 27 4ZZ -0.00871 -0.00204 -0.00220 0.00397 0.00016 28 4XY 0.00148 -0.00372 0.00225 0.00024 -0.00013 29 4XZ 0.00417 0.00028 -0.00184 -0.00075 0.00008 30 4YZ -0.00280 0.00021 -0.00009 -0.00411 0.00041 31 3 C 1S 0.02939 0.00261 -0.01155 -0.00265 -0.00042 32 2S -0.02952 -0.00470 0.00747 0.00941 -0.00018 33 2PX -0.02403 -0.08134 0.01625 0.02858 -0.00141 34 2PY -0.03316 -0.02646 -0.00953 0.01996 -0.00105 35 2PZ -0.01943 0.04053 0.01710 -0.05374 0.00171 36 3S -0.04428 -0.01871 0.00753 -0.00403 -0.00027 37 3PX -0.01872 -0.06716 0.01349 0.03566 -0.00180 38 3PY -0.00753 -0.01349 -0.01262 -0.00606 -0.00016 39 3PZ -0.00403 0.03566 0.00606 -0.03686 0.00125 40 4XX -0.00027 -0.00180 0.00016 0.00125 0.00003 41 4YY 0.00050 0.00098 0.00015 -0.00130 -0.00005 42 4ZZ 0.00045 0.00094 0.00038 -0.00036 0.00008 43 4XY 0.00013 -0.00096 -0.00051 -0.00083 0.00009 44 4XZ 0.00015 -0.00065 -0.00016 0.00155 0.00005 45 4YZ -0.00203 -0.00055 0.00099 -0.00193 0.00002 46 4 C 1S 0.00717 0.00302 -0.00322 0.00560 0.00026 47 2S -0.01962 -0.00420 0.00944 -0.01569 -0.00046 48 2PX 0.02334 -0.02814 -0.01003 0.03673 0.00143 49 2PY -0.02828 -0.01661 -0.00439 -0.02507 -0.00176 50 2PZ 0.04656 0.01667 -0.00294 0.01450 -0.00015 51 3S -0.00584 -0.01257 0.02468 0.02134 -0.00229 52 3PX -0.00010 -0.02683 -0.00115 0.01875 0.00076 53 3PY -0.01312 -0.01741 0.00855 0.00884 -0.00196 54 3PZ 0.00603 0.01417 0.00183 -0.02251 0.00045 55 4XX 0.00077 0.00137 -0.00004 -0.00031 0.00012 56 4YY 0.00178 0.00127 -0.00121 -0.00035 -0.00011 57 4ZZ 0.00033 -0.00174 -0.00037 0.00244 0.00001 58 4XY -0.00039 0.00546 -0.00068 -0.00502 0.00034 59 4XZ 0.00106 0.00189 -0.00029 0.00034 0.00002 60 4YZ -0.00700 -0.00258 0.00331 -0.00233 0.00012 61 5 H 1S -0.05144 0.00239 0.00751 -0.02122 0.00322 62 2S -0.05498 0.00048 0.00842 -0.03909 0.00475 63 6 H 1S 0.03848 0.00273 -0.00555 0.02945 -0.00002 64 2S 0.04647 0.00108 -0.01424 0.04530 -0.00089 65 7 C 1S 0.00715 0.00111 0.00262 0.00669 -0.00119 66 2S -0.00409 0.00114 -0.00631 -0.01098 0.00220 67 2PX -0.00961 -0.06681 0.02034 0.06165 -0.00280 68 2PY -0.00178 0.01519 -0.00173 -0.02890 0.00257 69 2PZ 0.05191 0.07058 -0.03139 -0.06447 0.00456 70 3S 0.02033 0.02120 -0.02148 -0.02106 0.00229 71 3PX 0.00296 -0.03634 0.01165 0.04389 -0.00299 72 3PY -0.00295 0.02222 -0.00017 -0.02391 0.00194 73 3PZ 0.03070 0.04595 -0.01934 -0.03739 0.00216 74 4XX 0.00838 0.00322 -0.00323 -0.00528 -0.00011 75 4YY -0.00304 -0.00146 0.00141 0.00200 -0.00011 76 4ZZ -0.00392 -0.00022 0.00186 0.00185 0.00018 77 4XY -0.00020 -0.00169 -0.00191 0.00186 0.00002 78 4XZ -0.00519 -0.00548 0.00237 0.00373 0.00011 79 4YZ 0.00187 0.00266 0.00051 0.00001 0.00004 80 8 H 1S -0.03263 -0.02261 0.01163 0.00881 0.00020 81 2S -0.03942 -0.04220 0.01807 0.03070 -0.00136 82 9 C 1S 0.00098 0.00330 -0.00030 -0.00403 0.00028 83 2S -0.00736 -0.00826 0.00323 0.00922 -0.00063 84 2PX -0.00711 0.01413 0.01321 -0.00076 0.00025 85 2PY -0.00904 -0.01745 -0.00081 0.02612 -0.00114 86 2PZ -0.00980 -0.02765 -0.00950 0.00062 0.00002 87 3S -0.02211 -0.00934 0.00883 0.00554 -0.00036 88 3PX -0.00106 0.01307 0.00606 -0.00966 0.00088 89 3PY -0.00964 0.00728 0.00353 0.00052 0.00054 90 3PZ -0.00936 -0.01639 -0.00525 -0.00742 0.00062 91 4XX 0.00027 -0.00108 -0.00072 -0.00014 -0.00006 92 4YY 0.00112 0.00042 -0.00022 -0.00028 0.00004 93 4ZZ -0.00089 -0.00009 0.00101 0.00051 0.00004 94 4XY -0.00044 -0.00363 0.00123 0.00344 -0.00017 95 4XZ -0.00075 0.00255 0.00087 -0.00210 0.00011 96 4YZ 0.00281 0.00451 -0.00179 -0.00383 0.00022 97 10 H 1S 0.01055 0.02226 0.00118 -0.01499 0.00075 98 2S 0.01274 0.03699 -0.00149 -0.03039 0.00213 99 11 H 1S 0.00618 0.00750 0.00885 -0.00742 0.00003 100 2S 0.01622 0.01712 0.00179 -0.02122 0.00000 101 12 H 1S 0.11352 0.00301 0.08677 -0.01221 -0.00838 102 2S 0.03021 -0.00732 0.07560 0.00632 -0.00615 103 13 O 1S -0.00107 0.00057 0.00514 -0.00590 -0.00014 104 2S 0.00913 -0.00307 -0.01311 0.01140 0.00041 105 2PX 0.07263 0.05132 -0.03426 -0.04480 -0.00489 106 2PY -0.03659 0.01296 -0.00794 0.02235 0.00060 107 2PZ -0.12242 -0.04060 0.05980 0.05636 0.00346 108 3S -0.01441 -0.01289 -0.01031 0.02354 0.00009 109 3PX 0.06259 0.04291 -0.02957 -0.03649 -0.00300 110 3PY -0.02154 0.01033 -0.00637 0.01455 0.00033 111 3PZ -0.08930 -0.03622 0.04463 0.04905 0.00237 112 4XX -0.00039 0.00204 -0.00030 -0.00148 0.00029 113 4YY 0.00297 -0.00123 0.00072 -0.00117 -0.00013 114 4ZZ 0.00103 -0.00104 -0.00026 0.00072 -0.00015 115 4XY -0.00252 -0.00224 0.00113 0.00149 0.00021 116 4XZ 0.00002 -0.00175 -0.00020 0.00079 -0.00005 117 4YZ 0.00450 0.00101 -0.00181 -0.00153 -0.00018 118 14 C 1S -0.00419 -0.00010 0.00055 0.00092 0.00019 119 2S 0.00366 -0.00106 0.00172 -0.00439 -0.00027 120 2PX -0.01185 0.00104 -0.00002 0.01206 0.00069 121 2PY 0.00687 0.00036 0.00551 -0.00635 -0.00041 122 2PZ 0.00597 -0.00527 -0.00624 0.00581 -0.00039 123 3S 0.00440 0.00166 0.00134 -0.00771 -0.00040 124 3PX 0.00239 0.00022 -0.00343 0.00317 -0.00035 125 3PY -0.00405 0.00577 0.00180 -0.00555 0.00022 126 3PZ -0.01249 -0.01009 0.00614 0.01234 -0.00006 127 4XX -0.00389 -0.00120 0.00208 0.00178 0.00025 128 4YY -0.00108 0.00037 0.00031 0.00056 -0.00005 129 4ZZ 0.00517 0.00101 -0.00271 -0.00226 -0.00018 130 4XY 0.00118 0.00217 -0.00108 -0.00121 -0.00006 131 4XZ 0.00128 -0.00026 -0.00014 -0.00085 -0.00007 132 4YZ -0.00448 -0.00182 0.00117 0.00203 0.00014 133 15 H 1S -0.01721 -0.00329 0.00795 0.01005 0.00089 134 2S -0.02997 -0.00810 0.01450 0.01802 0.00148 135 16 H 1S 0.01933 0.00152 -0.01078 -0.00685 -0.00064 136 2S 0.03526 0.01104 -0.02149 -0.01680 -0.00053 137 17 O 1S 0.00667 -0.00085 -0.00316 0.00068 -0.00009 138 2S -0.01635 0.00403 0.00709 -0.00510 0.00031 139 2PX 0.01204 -0.01227 -0.01429 0.00720 -0.00067 140 2PY -0.01210 0.00640 -0.00170 -0.00692 0.00026 141 2PZ -0.00819 0.00381 0.01311 0.01263 -0.00002 142 3S -0.01708 0.00193 0.00792 0.00882 -0.00036 143 3PX 0.00384 -0.01131 -0.00918 0.00293 -0.00025 144 3PY -0.00924 0.00302 -0.00092 -0.00237 0.00006 145 3PZ -0.00687 0.00572 0.01148 0.00747 0.00007 146 4XX -0.00102 -0.00048 0.00015 -0.00004 0.00006 147 4YY -0.00025 0.00062 -0.00008 -0.00132 0.00002 148 4ZZ 0.00127 0.00159 -0.00068 -0.00120 0.00004 149 4XY 0.00057 0.00002 -0.00045 -0.00031 0.00001 150 4XZ -0.00010 0.00076 0.00008 -0.00043 0.00000 151 4YZ -0.00013 0.00066 0.00020 -0.00039 0.00005 152 18 C 1S 0.00126 0.00287 0.00512 0.00424 -0.00301 153 2S 0.01335 -0.01512 -0.01521 -0.01547 0.00484 154 2PX 0.07878 -0.05756 -0.01086 -0.05668 -0.00690 155 2PY 0.02985 -0.04475 -0.00974 -0.02603 0.00490 156 2PZ 0.08440 -0.04040 -0.01904 -0.02852 0.00705 157 3S -0.01830 -0.00015 -0.02643 -0.02205 0.00736 158 3PX 0.01306 -0.03326 -0.00302 -0.02351 -0.00270 159 3PY -0.00187 -0.02701 -0.00012 -0.00422 0.00269 160 3PZ 0.01828 -0.02579 -0.00351 -0.00628 0.00351 161 4XX 0.00596 0.00533 -0.00288 -0.00520 0.00069 162 4YY -0.00174 -0.00023 0.00372 0.00149 -0.00037 163 4ZZ -0.00250 -0.00431 0.00064 0.00519 -0.00047 164 4XY 0.00432 -0.00260 0.00260 -0.00307 -0.00041 165 4XZ 0.00706 -0.00299 -0.00083 -0.00034 -0.00046 166 4YZ 0.00449 -0.00275 0.00152 -0.00026 0.00011 167 19 H 1S -0.00774 0.02681 -0.01402 0.00319 0.00908 168 2S 0.00112 0.04479 -0.01816 -0.00988 0.00752 169 20 H 1S -0.04269 -0.00429 0.00251 0.01824 -0.00256 170 2S -0.04929 -0.02141 0.00952 0.04038 -0.00468 171 21 C 1S 0.00067 -0.00077 -0.00307 -0.00549 0.00047 172 2S -0.00689 0.00472 0.00891 0.01077 -0.00101 173 2PX 0.01443 0.01781 -0.02387 0.02873 -0.00038 174 2PY -0.02605 0.01865 0.01200 0.01720 -0.00288 175 2PZ -0.01327 0.00816 -0.00982 0.00671 -0.00090 176 3S -0.01256 -0.01986 0.03098 0.03875 -0.00246 177 3PX 0.01098 0.01334 -0.01264 0.01661 0.00012 178 3PY -0.01853 0.00366 0.01606 0.01299 -0.00216 179 3PZ -0.00911 0.00398 -0.00081 0.00640 -0.00046 180 4XX -0.00104 -0.00343 0.00004 0.00097 -0.00006 181 4YY 0.00051 0.00164 -0.00048 -0.00048 0.00012 182 4ZZ 0.00065 0.00144 0.00039 -0.00163 0.00012 183 4XY 0.00102 -0.00231 -0.00007 -0.00234 -0.00016 184 4XZ -0.00037 0.00103 -0.00076 0.00093 -0.00002 185 4YZ 0.00232 -0.00202 -0.00063 -0.00069 0.00025 186 22 H 1S 0.01526 -0.00230 0.00398 -0.00945 0.00158 187 2S 0.01540 0.00669 0.00029 -0.02042 0.00254 188 23 H 1S -0.00849 -0.02235 0.01112 -0.01169 -0.00044 189 2S -0.00446 -0.02868 0.00360 -0.01172 -0.00081 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00075 0.00133 28 4XY 0.00021 -0.00018 0.00048 29 4XZ -0.00035 -0.00008 0.00000 0.00093 30 4YZ -0.00018 -0.00003 0.00023 0.00006 0.00070 31 3 C 1S -0.00082 -0.00045 0.00010 0.00001 -0.00036 32 2S 0.00050 -0.00023 -0.00026 0.00058 0.00054 33 2PX 0.00117 0.00098 0.00047 -0.00119 0.00108 34 2PY 0.00130 -0.00050 -0.00065 0.00017 0.00065 35 2PZ -0.00176 -0.00029 0.00105 0.00081 0.00213 36 3S 0.00050 0.00045 -0.00013 0.00015 0.00203 37 3PX 0.00098 0.00094 0.00096 -0.00065 0.00055 38 3PY -0.00015 -0.00038 -0.00051 0.00016 0.00099 39 3PZ -0.00130 -0.00036 0.00083 0.00155 0.00193 40 4XX -0.00005 0.00008 -0.00009 0.00005 -0.00002 41 4YY 0.00034 -0.00016 0.00010 -0.00002 -0.00012 42 4ZZ -0.00016 0.00013 0.00001 -0.00023 0.00008 43 4XY -0.00010 -0.00001 -0.00021 0.00008 -0.00006 44 4XZ -0.00002 -0.00023 -0.00008 0.00048 -0.00003 45 4YZ 0.00012 -0.00008 -0.00006 0.00003 -0.00021 46 4 C 1S -0.00184 0.00090 0.00023 0.00041 0.00132 47 2S 0.00422 -0.00201 -0.00059 -0.00073 -0.00237 48 2PX -0.00003 -0.00383 -0.00218 0.00834 0.00040 49 2PY 0.00966 -0.00314 -0.00170 -0.00070 -0.00740 50 2PZ -0.00141 0.00244 0.00157 -0.00444 0.00052 51 3S 0.00631 -0.00209 -0.00061 -0.00269 -0.00460 52 3PX 0.00054 -0.00303 -0.00109 0.00654 0.00034 53 3PY 0.00491 -0.00129 -0.00023 -0.00044 -0.00278 54 3PZ 0.00001 0.00089 0.00111 -0.00323 0.00180 55 4XX -0.00018 0.00000 0.00007 0.00005 0.00020 56 4YY -0.00005 0.00017 -0.00010 0.00011 -0.00035 57 4ZZ -0.00023 0.00009 0.00001 -0.00004 0.00029 58 4XY 0.00002 -0.00028 -0.00017 0.00040 0.00014 59 4XZ -0.00011 -0.00002 0.00005 0.00006 0.00005 60 4YZ 0.00015 0.00014 0.00020 -0.00012 0.00026 61 5 H 1S -0.00541 0.00600 0.00051 0.00386 0.00430 62 2S -0.00514 0.00363 0.00147 0.00294 0.00652 63 6 H 1S -0.00252 0.00058 0.00017 -0.00004 0.00108 64 2S -0.00366 0.00156 -0.00008 0.00012 0.00044 65 7 C 1S 0.00031 -0.00079 0.00025 0.00155 -0.00052 66 2S -0.00170 0.00089 -0.00108 -0.00395 0.00126 67 2PX 0.00228 -0.00196 0.00260 0.00702 -0.00284 68 2PY -0.00277 0.00189 0.00084 -0.00398 -0.00033 69 2PZ -0.00087 -0.00148 -0.00275 -0.00337 0.00283 70 3S -0.00371 0.00149 -0.00194 -0.00522 0.00089 71 3PX 0.00215 -0.00160 0.00122 0.00477 -0.00263 72 3PY 0.00008 -0.00042 0.00012 -0.00252 0.00075 73 3PZ -0.00093 -0.00009 -0.00190 -0.00339 0.00109 74 4XX -0.00002 -0.00015 0.00005 0.00026 0.00014 75 4YY 0.00018 0.00004 0.00003 -0.00012 -0.00001 76 4ZZ -0.00005 0.00002 0.00000 0.00011 -0.00014 77 4XY -0.00010 0.00014 -0.00002 -0.00016 0.00001 78 4XZ -0.00004 0.00022 0.00016 -0.00023 -0.00006 79 4YZ 0.00019 -0.00036 0.00002 0.00047 -0.00006 80 8 H 1S -0.00172 0.00265 0.00062 -0.00335 -0.00055 81 2S -0.00082 0.00290 0.00087 -0.00164 -0.00155 82 9 C 1S -0.00028 -0.00012 0.00035 0.00057 -0.00037 83 2S 0.00069 0.00049 -0.00033 -0.00100 0.00050 84 2PX 0.00033 -0.00271 0.00141 0.00596 -0.00158 85 2PY 0.00144 -0.00129 -0.00105 0.00141 0.00048 86 2PZ -0.00043 0.00302 -0.00092 -0.00630 0.00136 87 3S 0.00237 0.00044 -0.00033 -0.00273 0.00138 88 3PX 0.00035 -0.00259 0.00053 0.00453 -0.00045 89 3PY 0.00129 -0.00181 -0.00017 0.00162 0.00028 90 3PZ -0.00040 0.00207 -0.00059 -0.00438 0.00126 91 4XX -0.00006 0.00011 0.00006 -0.00016 0.00001 92 4YY 0.00000 -0.00004 -0.00004 -0.00005 0.00004 93 4ZZ 0.00000 -0.00007 0.00007 0.00027 -0.00010 94 4XY 0.00013 -0.00007 0.00010 0.00028 -0.00013 95 4XZ -0.00006 0.00004 0.00009 -0.00002 -0.00001 96 4YZ -0.00008 -0.00005 -0.00013 -0.00017 0.00013 97 10 H 1S -0.00032 -0.00040 0.00020 0.00072 -0.00014 98 2S -0.00059 -0.00141 -0.00002 0.00160 0.00009 99 11 H 1S 0.00078 -0.00025 0.00060 -0.00019 -0.00046 100 2S 0.00151 -0.00121 0.00074 -0.00014 -0.00050 101 12 H 1S 0.01634 -0.00970 0.00294 -0.00195 -0.00193 102 2S 0.01547 -0.00749 0.00221 -0.00327 -0.00200 103 13 O 1S 0.00030 0.00013 -0.00009 -0.00014 0.00009 104 2S -0.00063 -0.00025 0.00031 0.00020 -0.00022 105 2PX 0.00105 -0.00019 -0.00141 0.00080 0.00046 106 2PY -0.00025 -0.00007 0.00008 0.00002 -0.00036 107 2PZ 0.00007 0.00117 0.00060 -0.00137 -0.00047 108 3S -0.00065 0.00050 0.00094 0.00106 0.00041 109 3PX 0.00056 -0.00051 -0.00124 0.00013 0.00028 110 3PY -0.00010 -0.00027 -0.00015 0.00035 -0.00038 111 3PZ 0.00022 0.00048 0.00066 -0.00036 -0.00077 112 4XX -0.00011 -0.00001 -0.00009 -0.00026 0.00004 113 4YY 0.00008 -0.00001 0.00002 -0.00006 -0.00002 114 4ZZ 0.00000 -0.00001 0.00003 0.00009 -0.00010 115 4XY -0.00003 -0.00002 0.00002 0.00002 0.00003 116 4XZ -0.00005 0.00008 0.00007 -0.00009 -0.00001 117 4YZ 0.00005 -0.00011 -0.00001 0.00018 0.00001 118 14 C 1S 0.00011 -0.00013 0.00001 0.00031 0.00002 119 2S -0.00014 0.00063 0.00017 -0.00102 -0.00002 120 2PX -0.00013 -0.00055 -0.00015 0.00053 -0.00008 121 2PY 0.00016 0.00011 -0.00030 -0.00031 0.00010 122 2PZ 0.00021 0.00007 0.00034 -0.00018 -0.00021 123 3S 0.00008 0.00088 0.00014 -0.00215 -0.00004 124 3PX -0.00019 0.00033 -0.00001 -0.00071 -0.00001 125 3PY -0.00015 0.00015 -0.00014 -0.00032 0.00012 126 3PZ 0.00018 0.00030 0.00058 -0.00027 -0.00048 127 4XX -0.00003 -0.00006 0.00003 0.00014 -0.00005 128 4YY 0.00003 0.00001 -0.00004 0.00002 0.00000 129 4ZZ -0.00001 0.00000 -0.00003 -0.00007 0.00003 130 4XY 0.00002 -0.00004 0.00001 0.00008 -0.00002 131 4XZ 0.00001 0.00002 0.00003 -0.00004 0.00001 132 4YZ -0.00005 0.00007 0.00003 -0.00014 0.00000 133 15 H 1S -0.00014 -0.00027 0.00012 0.00054 -0.00019 134 2S 0.00005 -0.00087 0.00028 0.00200 -0.00042 135 16 H 1S -0.00001 0.00019 0.00000 -0.00050 0.00011 136 2S -0.00024 -0.00051 -0.00061 0.00062 0.00069 137 17 O 1S -0.00007 -0.00017 -0.00011 0.00009 0.00002 138 2S 0.00009 0.00039 0.00025 -0.00036 0.00004 139 2PX -0.00003 0.00016 -0.00121 -0.00187 0.00076 140 2PY -0.00072 0.00072 0.00066 -0.00078 -0.00013 141 2PZ 0.00107 -0.00087 0.00055 0.00320 -0.00079 142 3S -0.00018 0.00073 0.00031 -0.00038 -0.00033 143 3PX -0.00004 0.00040 -0.00090 -0.00188 0.00074 144 3PY -0.00073 0.00085 0.00058 -0.00088 -0.00014 145 3PZ 0.00081 -0.00100 0.00051 0.00313 -0.00068 146 4XX 0.00000 0.00007 -0.00002 -0.00015 0.00002 147 4YY -0.00001 0.00004 0.00003 -0.00009 0.00002 148 4ZZ 0.00001 -0.00011 -0.00003 0.00015 -0.00001 149 4XY -0.00003 0.00002 -0.00002 -0.00009 0.00003 150 4XZ -0.00001 0.00001 0.00003 -0.00002 0.00000 151 4YZ 0.00000 0.00002 0.00001 0.00000 -0.00001 152 18 C 1S 0.00152 -0.00045 -0.00269 -0.00424 -0.00254 153 2S -0.00336 -0.00021 0.00520 0.00790 0.00490 154 2PX -0.00295 0.00145 0.00478 0.00514 0.00639 155 2PY -0.00942 0.00199 -0.00388 0.00539 -0.00200 156 2PZ -0.00237 -0.01052 0.00544 0.00062 0.00306 157 3S -0.00711 0.00066 0.00478 0.01018 0.00601 158 3PX -0.00232 0.00185 0.00237 0.00209 0.00363 159 3PY -0.00354 0.00038 -0.00166 0.00317 -0.00065 160 3PZ -0.00166 -0.00397 0.00262 -0.00003 0.00136 161 4XX -0.00031 -0.00048 -0.00024 0.00000 0.00003 162 4YY 0.00085 -0.00031 0.00021 -0.00028 0.00005 163 4ZZ -0.00037 0.00078 -0.00019 0.00015 -0.00036 164 4XY 0.00026 -0.00010 0.00020 0.00005 0.00015 165 4XZ -0.00015 -0.00002 0.00020 0.00022 0.00004 166 4YZ 0.00014 -0.00047 0.00025 -0.00008 0.00003 167 19 H 1S -0.00247 -0.00320 -0.00111 0.00095 -0.00127 168 2S -0.00184 -0.00276 -0.00255 -0.00191 -0.00142 169 20 H 1S -0.00269 0.00791 -0.00211 0.00375 -0.00098 170 2S -0.00208 0.00849 -0.00253 0.00082 -0.00283 171 21 C 1S -0.00143 0.00053 -0.00093 -0.00006 -0.00064 172 2S 0.00324 -0.00125 0.00173 0.00013 0.00122 173 2PX 0.00081 -0.00175 0.00065 0.00150 0.00066 174 2PY 0.00805 -0.00211 0.00626 -0.00190 0.00405 175 2PZ 0.00076 -0.00044 0.00062 0.00117 0.00038 176 3S 0.00585 -0.00262 0.00246 0.00095 0.00080 177 3PX -0.00013 -0.00058 0.00023 0.00058 0.00034 178 3PY 0.00551 -0.00111 0.00285 -0.00257 0.00138 179 3PZ 0.00039 0.00007 0.00043 0.00070 -0.00007 180 4XX -0.00011 0.00016 -0.00021 -0.00011 -0.00009 181 4YY 0.00008 -0.00010 0.00028 0.00025 0.00020 182 4ZZ -0.00024 0.00004 -0.00016 -0.00001 -0.00013 183 4XY -0.00017 0.00014 0.00009 0.00011 0.00019 184 4XZ 0.00004 -0.00008 0.00002 0.00009 0.00000 185 4YZ -0.00010 -0.00028 0.00011 -0.00003 0.00008 186 22 H 1S -0.00149 -0.00042 -0.00087 -0.00004 -0.00047 187 2S -0.00246 -0.00047 -0.00078 -0.00028 -0.00048 188 23 H 1S -0.00103 0.00158 -0.00091 -0.00023 -0.00040 189 2S -0.00204 0.00284 -0.00120 -0.00120 -0.00008 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.05943 0.32316 33 2PX -0.00083 -0.00632 0.35994 34 2PY 0.00258 0.00129 -0.01404 0.40872 35 2PZ -0.00441 0.01067 0.03381 0.02220 0.38741 36 3S -0.20447 0.29256 0.05713 0.00198 -0.00928 37 3PX -0.00418 0.00218 0.18732 0.02393 -0.03752 38 3PY -0.00975 -0.00723 0.02975 0.13855 0.00260 39 3PZ 0.00874 -0.01518 -0.04672 -0.00758 0.17823 40 4XX -0.01219 -0.01140 -0.00060 0.00677 -0.00935 41 4YY -0.01817 0.00144 0.00402 -0.02139 -0.00295 42 4ZZ -0.01332 -0.00799 -0.00182 0.00895 0.00877 43 4XY 0.00134 -0.00303 0.00845 0.00337 0.00299 44 4XZ -0.00254 0.00564 -0.00236 0.00557 -0.00254 45 4YZ -0.00138 0.00309 0.00335 -0.00092 0.01143 46 4 C 1S 0.01799 -0.03364 -0.01867 -0.03759 -0.06770 47 2S -0.03645 0.06377 0.04190 0.07472 0.14078 48 2PX 0.01665 -0.03505 0.13627 -0.00578 -0.17346 49 2PY 0.03640 -0.07684 -0.02538 -0.04822 -0.15368 50 2PZ 0.07117 -0.14283 -0.13701 -0.14641 -0.16938 51 3S 0.01277 0.01321 0.01367 0.08601 0.06539 52 3PX -0.00591 0.00208 0.09326 0.01787 -0.07454 53 3PY 0.00757 -0.01633 -0.00712 0.00801 -0.08462 54 3PZ 0.00345 -0.02951 -0.04966 -0.04735 -0.01065 55 4XX 0.00163 -0.00326 -0.00643 -0.00212 -0.00394 56 4YY 0.00121 -0.00325 -0.00101 -0.01298 -0.00340 57 4ZZ -0.00344 0.00626 0.00537 0.00852 -0.00384 58 4XY -0.00174 0.00344 -0.00468 -0.00069 0.00554 59 4XZ -0.00189 0.00380 -0.00862 0.00418 0.00361 60 4YZ -0.00475 0.00878 0.00518 -0.00229 0.00841 61 5 H 1S -0.00731 0.01725 0.00228 0.01458 0.03408 62 2S -0.01235 0.02531 0.00661 0.03005 0.07007 63 6 H 1S 0.01297 -0.02822 -0.01429 -0.00410 -0.04329 64 2S 0.01894 -0.03426 -0.03410 0.00002 -0.09303 65 7 C 1S -0.00125 0.00386 0.00399 0.00599 -0.00303 66 2S 0.00319 -0.00359 -0.01065 -0.00961 0.00923 67 2PX -0.00537 0.01635 -0.00171 0.00607 -0.00329 68 2PY -0.00259 0.00595 0.02276 0.02097 -0.01508 69 2PZ 0.00613 -0.01545 -0.00825 -0.00661 0.00788 70 3S 0.00086 -0.02498 -0.01083 -0.05315 -0.00593 71 3PX -0.00353 0.00995 0.00227 0.00636 -0.02214 72 3PY 0.00036 0.00595 -0.00201 0.01890 0.01449 73 3PZ 0.00352 -0.01869 -0.00690 -0.00778 -0.00843 74 4XX -0.00016 -0.00003 -0.00069 0.00029 0.00052 75 4YY 0.00000 0.00005 0.00062 0.00002 -0.00080 76 4ZZ -0.00018 0.00085 -0.00096 0.00049 0.00065 77 4XY -0.00032 0.00024 0.00564 0.00277 -0.00410 78 4XZ -0.00011 0.00052 0.00240 0.00128 -0.00226 79 4YZ 0.00055 -0.00046 -0.00618 -0.00234 0.00476 80 8 H 1S -0.00262 0.00593 0.02055 0.01058 -0.01597 81 2S -0.00401 0.00650 0.03688 0.01930 -0.04084 82 9 C 1S -0.00147 0.00181 -0.01368 -0.00686 0.00689 83 2S 0.00119 -0.01430 0.02011 0.00736 -0.01363 84 2PX 0.00632 -0.00723 -0.10795 -0.04575 0.07683 85 2PY -0.00004 0.00338 -0.03206 -0.02358 0.01699 86 2PZ -0.01081 0.01516 0.10705 0.03464 -0.08740 87 3S 0.01520 0.00285 0.05573 0.05149 -0.00668 88 3PX -0.00393 0.00876 -0.05402 -0.02837 0.06206 89 3PY -0.00195 0.00948 -0.03171 0.01020 0.03239 90 3PZ -0.00016 0.01058 0.07628 0.02509 -0.03968 91 4XX -0.00156 0.00291 0.00342 0.00280 -0.00655 92 4YY 0.00014 -0.00121 -0.00212 -0.00335 0.00171 93 4ZZ -0.00017 -0.00024 -0.00024 0.00073 0.00275 94 4XY -0.00075 0.00183 0.00244 -0.00112 -0.00236 95 4XZ 0.00159 -0.00366 -0.00738 -0.00300 0.00460 96 4YZ 0.00090 -0.00218 -0.00148 0.00141 0.00159 97 10 H 1S 0.00680 -0.01583 -0.01705 0.00024 0.02379 98 2S 0.00742 -0.01334 -0.04584 -0.01009 0.05281 99 11 H 1S -0.05970 0.11309 0.03701 -0.26254 -0.02390 100 2S -0.01327 0.02695 0.02515 -0.24075 -0.00308 101 12 H 1S -0.00246 0.00741 0.00510 0.00904 -0.00794 102 2S -0.00333 0.01314 0.01570 0.02516 -0.02842 103 13 O 1S -0.00019 -0.00114 -0.00169 -0.00107 0.00057 104 2S 0.00003 0.00175 0.00715 0.00299 -0.00535 105 2PX 0.00138 -0.00858 -0.00723 -0.00761 0.00553 106 2PY -0.00004 -0.00064 -0.00415 -0.00761 0.00339 107 2PZ -0.00020 0.00559 -0.00812 -0.00585 0.00566 108 3S 0.00213 0.00638 0.00237 0.00661 0.01287 109 3PX 0.00124 -0.00945 -0.00687 -0.00747 0.00099 110 3PY -0.00053 -0.00104 0.00005 -0.00707 -0.00142 111 3PZ -0.00087 0.00633 -0.00493 -0.00343 0.00113 112 4XX 0.00024 -0.00066 -0.00022 -0.00022 -0.00014 113 4YY -0.00017 -0.00029 0.00086 0.00009 -0.00120 114 4ZZ -0.00040 0.00017 0.00180 0.00054 -0.00166 115 4XY 0.00005 0.00030 -0.00024 -0.00011 0.00041 116 4XZ -0.00005 0.00014 0.00062 0.00026 -0.00041 117 4YZ -0.00001 -0.00008 -0.00079 -0.00033 0.00059 118 14 C 1S 0.00025 0.00026 -0.00136 0.00015 0.00016 119 2S -0.00006 0.00034 0.00337 0.00054 0.00018 120 2PX 0.00108 -0.00207 -0.00740 -0.00091 0.00238 121 2PY 0.00068 -0.00108 -0.00752 0.00107 0.00085 122 2PZ 0.00007 0.00004 -0.00723 -0.00215 0.00456 123 3S -0.00128 -0.00122 0.01089 -0.00004 -0.00054 124 3PX 0.00068 0.00013 -0.00126 -0.00021 0.00392 125 3PY 0.00003 0.00068 -0.00935 -0.00263 0.00551 126 3PZ 0.00106 -0.00181 -0.01789 -0.00420 0.01282 127 4XX 0.00048 -0.00042 -0.00239 -0.00028 0.00103 128 4YY 0.00013 -0.00008 0.00003 -0.00012 0.00030 129 4ZZ -0.00039 0.00057 0.00261 0.00067 -0.00122 130 4XY 0.00036 -0.00077 -0.00255 -0.00083 0.00134 131 4XZ -0.00011 0.00007 0.00005 -0.00024 -0.00013 132 4YZ -0.00054 0.00090 0.00280 0.00054 -0.00144 133 15 H 1S 0.00160 -0.00198 -0.01044 -0.00157 0.00438 134 2S 0.00238 -0.00252 -0.02212 -0.00338 0.00788 135 16 H 1S -0.00138 0.00168 0.00775 0.00188 -0.00413 136 2S -0.00283 0.00407 0.02170 0.00691 -0.01857 137 17 O 1S -0.00086 0.00348 0.00873 0.00063 -0.00200 138 2S 0.00224 -0.00651 -0.01883 -0.00084 0.00621 139 2PX -0.01186 0.02131 0.07646 0.01693 -0.03521 140 2PY -0.00216 0.00271 0.00689 -0.00369 -0.00322 141 2PZ 0.01175 -0.01621 -0.06910 -0.01999 0.04093 142 3S 0.00146 -0.01677 -0.05076 -0.00541 0.00302 143 3PX -0.00829 0.01904 0.06638 0.01536 -0.02832 144 3PY -0.00122 -0.00007 0.00042 -0.00448 -0.00370 145 3PZ 0.00999 -0.01249 -0.06013 -0.01977 0.04049 146 4XX -0.00002 0.00011 0.00361 0.00142 -0.00196 147 4YY -0.00012 0.00102 0.00006 -0.00088 0.00052 148 4ZZ 0.00018 0.00085 -0.00105 0.00005 0.00179 149 4XY -0.00045 0.00109 0.00311 0.00056 -0.00081 150 4XZ 0.00021 -0.00075 -0.00244 -0.00031 0.00115 151 4YZ 0.00044 -0.00075 -0.00161 0.00010 0.00113 152 18 C 1S -0.00187 0.00452 -0.00289 0.00978 -0.00497 153 2S 0.00486 -0.00924 0.01169 -0.01892 0.01166 154 2PX 0.00268 -0.01217 0.01586 -0.00678 0.01117 155 2PY -0.00986 0.02594 -0.02943 0.03479 -0.01199 156 2PZ 0.00286 -0.00840 0.00831 -0.00533 0.00900 157 3S -0.00390 -0.01093 -0.01755 -0.08172 0.03867 158 3PX -0.00100 -0.00566 0.01496 -0.00182 0.01231 159 3PY -0.00654 0.02138 -0.01649 0.05322 -0.01643 160 3PZ -0.00050 -0.00556 0.00330 -0.00790 0.00945 161 4XX 0.00020 -0.00051 -0.00289 -0.00128 0.00231 162 4YY -0.00053 0.00086 0.00020 0.00202 -0.00244 163 4ZZ -0.00032 0.00078 0.00140 0.00089 -0.00142 164 4XY 0.00129 -0.00291 0.00461 -0.00394 0.00429 165 4XZ 0.00019 -0.00071 0.00102 -0.00055 0.00065 166 4YZ 0.00090 -0.00179 0.00474 -0.00234 0.00258 167 19 H 1S -0.00203 0.00888 -0.02410 0.00485 -0.00174 168 2S -0.00284 0.00870 -0.03117 0.01346 -0.00252 169 20 H 1S -0.00400 0.01064 -0.00788 0.01044 -0.01463 170 2S -0.00548 0.01187 -0.00427 0.02107 -0.02893 171 21 C 1S 0.01250 -0.02354 0.04269 -0.02955 0.03884 172 2S -0.02433 0.03980 -0.08673 0.05426 -0.07986 173 2PX -0.05305 0.11361 -0.14647 0.10209 -0.15099 174 2PY 0.02379 -0.05004 0.09918 -0.03151 0.05993 175 2PZ -0.03923 0.07930 -0.13828 0.06941 -0.09250 176 3S 0.00929 0.01814 -0.08632 0.11298 -0.09942 177 3PX -0.00931 0.03452 -0.08052 0.05041 -0.07009 178 3PY 0.00488 -0.00854 0.05486 0.00411 0.02522 179 3PZ -0.00594 0.02439 -0.07524 0.03300 -0.03481 180 4XX -0.00213 0.00319 0.00624 0.00425 -0.00682 181 4YY 0.00069 -0.00219 0.00193 -0.01004 0.00170 182 4ZZ -0.00060 0.00058 -0.00417 0.00135 0.01000 183 4XY 0.00337 -0.00623 0.00484 0.00287 0.00612 184 4XZ -0.00443 0.00883 -0.00638 0.00589 -0.00120 185 4YZ 0.00256 -0.00459 0.00613 0.00225 0.00224 186 22 H 1S 0.00832 -0.01858 0.01157 -0.00244 0.03483 187 2S 0.01288 -0.02369 0.00278 -0.01110 0.08425 188 23 H 1S 0.00792 -0.02369 0.02677 -0.00441 0.00952 189 2S 0.01211 -0.03000 0.06962 -0.00603 0.00574 36 37 38 39 40 36 3S 0.31796 37 3PX 0.03830 0.11479 38 3PY 0.01288 0.02645 0.06072 39 3PZ -0.03448 -0.05048 -0.00950 0.10190 40 4XX -0.00907 0.00211 0.00270 -0.00364 0.00135 41 4YY 0.00397 0.00050 -0.00646 -0.00111 -0.00047 42 4ZZ -0.00871 -0.00204 0.00220 0.00397 0.00016 43 4XY -0.00148 0.00372 0.00225 -0.00024 0.00013 44 4XZ 0.00417 0.00028 0.00184 -0.00075 0.00008 45 4YZ 0.00280 -0.00021 -0.00009 0.00411 -0.00041 46 4 C 1S -0.01034 -0.00026 -0.01004 -0.01403 0.00248 47 2S 0.03864 0.00332 0.02694 0.03783 -0.00538 48 2PX -0.01035 0.10266 0.01647 -0.09179 0.00891 49 2PY -0.05252 -0.00915 -0.00378 -0.06934 0.00235 50 2PZ -0.16316 -0.06065 -0.06381 -0.04826 0.00596 51 3S -0.02934 0.00061 0.01338 0.00583 -0.00138 52 3PX 0.01836 0.06814 0.01905 -0.04184 0.00479 53 3PY -0.00735 0.00811 0.00367 -0.04058 0.00224 54 3PZ -0.02740 -0.03051 -0.01547 0.00379 -0.00013 55 4XX -0.00337 -0.00278 -0.00138 0.00018 0.00028 56 4YY -0.00262 -0.00162 -0.00408 -0.00087 -0.00018 57 4ZZ 0.00717 0.00463 0.00326 -0.00351 0.00016 58 4XY 0.00320 -0.00401 -0.00028 0.00417 -0.00023 59 4XZ 0.00087 -0.00450 0.00020 0.00251 -0.00015 60 4YZ 0.01073 0.00186 -0.00055 0.00324 -0.00055 61 5 H 1S 0.03848 0.00273 0.00555 0.02945 -0.00002 62 2S 0.04647 0.00108 0.01424 0.04530 -0.00089 63 6 H 1S -0.05143 0.00239 -0.00751 -0.02122 0.00322 64 2S -0.05498 0.00048 -0.00842 -0.03909 0.00475 65 7 C 1S 0.00098 0.00330 0.00030 -0.00403 0.00028 66 2S -0.00736 -0.00826 -0.00323 0.00922 -0.00063 67 2PX -0.00711 0.01413 -0.01321 -0.00076 0.00025 68 2PY 0.00905 0.01745 -0.00081 -0.02612 0.00114 69 2PZ -0.00980 -0.02765 0.00949 0.00062 0.00002 70 3S -0.02211 -0.00934 -0.00883 0.00554 -0.00036 71 3PX -0.00106 0.01307 -0.00606 -0.00967 0.00088 72 3PY 0.00964 -0.00728 0.00353 -0.00052 -0.00054 73 3PZ -0.00936 -0.01639 0.00525 -0.00742 0.00062 74 4XX 0.00027 -0.00108 0.00072 -0.00014 -0.00006 75 4YY 0.00112 0.00042 0.00022 -0.00028 0.00004 76 4ZZ -0.00089 -0.00009 -0.00101 0.00051 0.00004 77 4XY 0.00044 0.00363 0.00123 -0.00344 0.00017 78 4XZ -0.00075 0.00255 -0.00087 -0.00210 0.00011 79 4YZ -0.00281 -0.00451 -0.00179 0.00383 -0.00022 80 8 H 1S 0.01055 0.02226 -0.00118 -0.01499 0.00075 81 2S 0.01274 0.03699 0.00149 -0.03039 0.00213 82 9 C 1S 0.00715 0.00111 -0.00262 0.00669 -0.00119 83 2S -0.00410 0.00114 0.00631 -0.01098 0.00220 84 2PX -0.00961 -0.06681 -0.02034 0.06165 -0.00280 85 2PY 0.00178 -0.01519 -0.00173 0.02890 -0.00257 86 2PZ 0.05191 0.07058 0.03139 -0.06448 0.00456 87 3S 0.02033 0.02120 0.02148 -0.02106 0.00229 88 3PX 0.00296 -0.03634 -0.01165 0.04390 -0.00299 89 3PY 0.00295 -0.02222 -0.00018 0.02390 -0.00194 90 3PZ 0.03069 0.04594 0.01934 -0.03739 0.00216 91 4XX 0.00838 0.00322 0.00323 -0.00528 -0.00011 92 4YY -0.00304 -0.00146 -0.00141 0.00200 -0.00011 93 4ZZ -0.00392 -0.00022 -0.00186 0.00185 0.00018 94 4XY 0.00020 0.00169 -0.00191 -0.00186 -0.00002 95 4XZ -0.00519 -0.00548 -0.00237 0.00373 0.00011 96 4YZ -0.00187 -0.00266 0.00051 -0.00001 -0.00004 97 10 H 1S -0.03263 -0.02261 -0.01163 0.00881 0.00020 98 2S -0.03942 -0.04220 -0.01807 0.03070 -0.00136 99 11 H 1S 0.11352 0.00301 -0.08676 -0.01221 -0.00838 100 2S 0.03021 -0.00732 -0.07560 0.00632 -0.00615 101 12 H 1S 0.00618 0.00751 -0.00885 -0.00741 0.00003 102 2S 0.01622 0.01712 -0.00179 -0.02122 0.00000 103 13 O 1S 0.00667 -0.00085 0.00316 0.00068 -0.00009 104 2S -0.01636 0.00403 -0.00709 -0.00510 0.00031 105 2PX 0.01204 -0.01227 0.01429 0.00720 -0.00067 106 2PY 0.01210 -0.00639 -0.00171 0.00692 -0.00026 107 2PZ -0.00819 0.00382 -0.01311 0.01263 -0.00002 108 3S -0.01708 0.00193 -0.00793 0.00882 -0.00036 109 3PX 0.00384 -0.01131 0.00918 0.00293 -0.00025 110 3PY 0.00924 -0.00302 -0.00092 0.00237 -0.00006 111 3PZ -0.00687 0.00572 -0.01148 0.00747 0.00007 112 4XX -0.00102 -0.00048 -0.00015 -0.00004 0.00006 113 4YY -0.00025 0.00062 0.00008 -0.00132 0.00002 114 4ZZ 0.00127 0.00159 0.00068 -0.00120 0.00004 115 4XY -0.00057 -0.00002 -0.00045 0.00031 -0.00001 116 4XZ -0.00010 0.00076 -0.00008 -0.00043 0.00000 117 4YZ 0.00013 -0.00066 0.00020 0.00039 -0.00005 118 14 C 1S -0.00419 -0.00010 -0.00055 0.00092 0.00019 119 2S 0.00366 -0.00106 -0.00172 -0.00439 -0.00027 120 2PX -0.01185 0.00104 0.00002 0.01206 0.00069 121 2PY -0.00687 -0.00035 0.00551 0.00635 0.00041 122 2PZ 0.00597 -0.00527 0.00624 0.00581 -0.00039 123 3S 0.00440 0.00166 -0.00134 -0.00771 -0.00040 124 3PX 0.00239 0.00022 0.00343 0.00317 -0.00035 125 3PY 0.00406 -0.00577 0.00180 0.00555 -0.00022 126 3PZ -0.01249 -0.01009 -0.00614 0.01234 -0.00006 127 4XX -0.00389 -0.00120 -0.00208 0.00178 0.00025 128 4YY -0.00108 0.00037 -0.00031 0.00056 -0.00005 129 4ZZ 0.00517 0.00101 0.00271 -0.00227 -0.00018 130 4XY -0.00118 -0.00217 -0.00108 0.00121 0.00006 131 4XZ 0.00128 -0.00026 0.00014 -0.00085 -0.00007 132 4YZ 0.00448 0.00182 0.00117 -0.00203 -0.00014 133 15 H 1S -0.01721 -0.00329 -0.00795 0.01004 0.00089 134 2S -0.02997 -0.00810 -0.01450 0.01802 0.00148 135 16 H 1S 0.01933 0.00152 0.01078 -0.00685 -0.00064 136 2S 0.03526 0.01104 0.02149 -0.01680 -0.00053 137 17 O 1S -0.00107 0.00057 -0.00514 -0.00590 -0.00014 138 2S 0.00913 -0.00307 0.01311 0.01140 0.00041 139 2PX 0.07263 0.05132 0.03426 -0.04480 -0.00489 140 2PY 0.03660 -0.01296 -0.00794 -0.02235 -0.00060 141 2PZ -0.12241 -0.04060 -0.05980 0.05636 0.00346 142 3S -0.01441 -0.01289 0.01031 0.02354 0.00009 143 3PX 0.06259 0.04290 0.02957 -0.03649 -0.00300 144 3PY 0.02154 -0.01033 -0.00637 -0.01455 -0.00033 145 3PZ -0.08930 -0.03622 -0.04463 0.04905 0.00237 146 4XX -0.00039 0.00204 0.00030 -0.00148 0.00029 147 4YY 0.00297 -0.00123 -0.00072 -0.00117 -0.00013 148 4ZZ 0.00103 -0.00104 0.00026 0.00072 -0.00015 149 4XY 0.00252 0.00224 0.00113 -0.00149 -0.00021 150 4XZ 0.00002 -0.00175 0.00020 0.00079 -0.00005 151 4YZ -0.00450 -0.00101 -0.00181 0.00153 0.00018 152 18 C 1S 0.00067 -0.00077 0.00307 -0.00549 0.00047 153 2S -0.00689 0.00472 -0.00891 0.01077 -0.00101 154 2PX 0.01443 0.01782 0.02387 0.02873 -0.00038 155 2PY 0.02605 -0.01865 0.01200 -0.01720 0.00288 156 2PZ -0.01326 0.00816 0.00982 0.00671 -0.00090 157 3S -0.01256 -0.01986 -0.03098 0.03875 -0.00246 158 3PX 0.01099 0.01335 0.01264 0.01661 0.00012 159 3PY 0.01853 -0.00366 0.01606 -0.01299 0.00216 160 3PZ -0.00911 0.00398 0.00081 0.00640 -0.00046 161 4XX -0.00104 -0.00343 -0.00004 0.00097 -0.00006 162 4YY 0.00051 0.00164 0.00048 -0.00048 0.00012 163 4ZZ 0.00065 0.00144 -0.00039 -0.00163 0.00012 164 4XY -0.00102 0.00231 -0.00007 0.00234 0.00016 165 4XZ -0.00037 0.00103 0.00076 0.00093 -0.00002 166 4YZ -0.00232 0.00202 -0.00063 0.00069 -0.00025 167 19 H 1S -0.00848 -0.02235 -0.01112 -0.01169 -0.00044 168 2S -0.00445 -0.02868 -0.00360 -0.01172 -0.00081 169 20 H 1S 0.01525 -0.00230 -0.00399 -0.00945 0.00158 170 2S 0.01540 0.00670 -0.00029 -0.02042 0.00254 171 21 C 1S 0.00125 0.00287 -0.00512 0.00424 -0.00301 172 2S 0.01335 -0.01512 0.01521 -0.01547 0.00484 173 2PX 0.07878 -0.05757 0.01086 -0.05668 -0.00690 174 2PY -0.02985 0.04475 -0.00973 0.02603 -0.00490 175 2PZ 0.08440 -0.04040 0.01904 -0.02852 0.00705 176 3S -0.01830 -0.00015 0.02643 -0.02205 0.00736 177 3PX 0.01306 -0.03326 0.00302 -0.02351 -0.00270 178 3PY 0.00187 0.02701 -0.00012 0.00422 -0.00269 179 3PZ 0.01828 -0.02579 0.00351 -0.00628 0.00351 180 4XX 0.00596 0.00533 0.00288 -0.00520 0.00069 181 4YY -0.00174 -0.00023 -0.00372 0.00149 -0.00037 182 4ZZ -0.00250 -0.00431 -0.00064 0.00519 -0.00047 183 4XY -0.00432 0.00260 0.00260 0.00307 0.00041 184 4XZ 0.00706 -0.00299 0.00083 -0.00034 -0.00046 185 4YZ -0.00449 0.00275 0.00152 0.00026 -0.00011 186 22 H 1S -0.04269 -0.00429 -0.00251 0.01824 -0.00256 187 2S -0.04929 -0.02141 -0.00952 0.04037 -0.00468 188 23 H 1S -0.00774 0.02681 0.01402 0.00319 0.00908 189 2S 0.00112 0.04479 0.01816 -0.00988 0.00752 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00075 0.00133 43 4XY -0.00021 0.00018 0.00048 44 4XZ -0.00035 -0.00008 0.00000 0.00093 45 4YZ 0.00018 0.00003 0.00023 -0.00006 0.00070 46 4 C 1S 0.00155 -0.00420 -0.00156 -0.00213 -0.00421 47 2S -0.00326 0.00722 0.00308 0.00392 0.00841 48 2PX 0.00029 -0.00639 0.00407 0.01036 -0.00519 49 2PY 0.01207 -0.00851 0.00039 -0.00293 0.00337 50 2PZ 0.00177 0.00443 -0.00526 -0.00377 -0.00905 51 3S -0.00533 0.00809 0.00240 0.00251 0.00507 52 3PX 0.00010 -0.00510 0.00298 0.00777 -0.00133 53 3PY 0.00298 -0.00382 -0.00025 -0.00015 -0.00007 54 3PZ 0.00079 0.00264 -0.00203 -0.00296 -0.00156 55 4XX -0.00007 -0.00011 -0.00022 -0.00008 -0.00039 56 4YY 0.00092 -0.00041 -0.00008 -0.00025 0.00012 57 4ZZ -0.00064 0.00009 0.00007 0.00026 -0.00036 58 4XY 0.00014 -0.00024 0.00000 0.00021 0.00020 59 4XZ -0.00047 0.00039 -0.00021 0.00031 -0.00003 60 4YZ 0.00035 -0.00029 -0.00002 -0.00030 0.00041 61 5 H 1S -0.00252 0.00058 -0.00017 -0.00004 -0.00108 62 2S -0.00366 0.00156 0.00008 0.00012 -0.00044 63 6 H 1S -0.00541 0.00600 -0.00051 0.00386 -0.00430 64 2S -0.00514 0.00363 -0.00147 0.00294 -0.00652 65 7 C 1S -0.00028 -0.00012 -0.00035 0.00057 0.00037 66 2S 0.00069 0.00049 0.00033 -0.00100 -0.00050 67 2PX 0.00033 -0.00271 -0.00141 0.00596 0.00158 68 2PY -0.00144 0.00129 -0.00105 -0.00141 0.00048 69 2PZ -0.00043 0.00302 0.00092 -0.00630 -0.00136 70 3S 0.00237 0.00044 0.00033 -0.00273 -0.00138 71 3PX 0.00035 -0.00259 -0.00053 0.00453 0.00045 72 3PY -0.00129 0.00181 -0.00017 -0.00162 0.00028 73 3PZ -0.00040 0.00207 0.00059 -0.00438 -0.00126 74 4XX -0.00006 0.00011 -0.00006 -0.00016 -0.00001 75 4YY 0.00000 -0.00004 0.00004 -0.00005 -0.00004 76 4ZZ 0.00000 -0.00007 -0.00007 0.00027 0.00010 77 4XY -0.00013 0.00007 0.00010 -0.00028 -0.00013 78 4XZ -0.00006 0.00004 -0.00009 -0.00002 0.00001 79 4YZ 0.00008 0.00005 -0.00013 0.00017 0.00013 80 8 H 1S -0.00032 -0.00040 -0.00020 0.00072 0.00014 81 2S -0.00059 -0.00141 0.00002 0.00160 -0.00009 82 9 C 1S 0.00031 -0.00079 -0.00025 0.00155 0.00052 83 2S -0.00170 0.00089 0.00108 -0.00395 -0.00126 84 2PX 0.00228 -0.00196 -0.00260 0.00702 0.00284 85 2PY 0.00277 -0.00189 0.00084 0.00398 -0.00033 86 2PZ -0.00087 -0.00148 0.00275 -0.00337 -0.00283 87 3S -0.00371 0.00149 0.00194 -0.00522 -0.00089 88 3PX 0.00215 -0.00160 -0.00122 0.00477 0.00263 89 3PY -0.00008 0.00042 0.00012 0.00252 0.00075 90 3PZ -0.00093 -0.00009 0.00190 -0.00339 -0.00109 91 4XX -0.00002 -0.00015 -0.00005 0.00026 -0.00014 92 4YY 0.00018 0.00004 -0.00003 -0.00012 0.00001 93 4ZZ -0.00005 0.00002 0.00000 0.00011 0.00014 94 4XY 0.00010 -0.00014 -0.00002 0.00016 0.00001 95 4XZ -0.00004 0.00022 -0.00016 -0.00023 0.00006 96 4YZ -0.00019 0.00036 0.00002 -0.00047 -0.00006 97 10 H 1S -0.00172 0.00265 -0.00062 -0.00335 0.00055 98 2S -0.00082 0.00290 -0.00087 -0.00164 0.00155 99 11 H 1S 0.01634 -0.00970 -0.00294 -0.00195 0.00193 100 2S 0.01547 -0.00749 -0.00221 -0.00327 0.00200 101 12 H 1S 0.00078 -0.00025 -0.00060 -0.00019 0.00046 102 2S 0.00151 -0.00121 -0.00074 -0.00014 0.00050 103 13 O 1S -0.00007 -0.00017 0.00011 0.00009 -0.00002 104 2S 0.00009 0.00039 -0.00025 -0.00036 -0.00004 105 2PX -0.00003 0.00016 0.00121 -0.00187 -0.00076 106 2PY 0.00072 -0.00072 0.00066 0.00078 -0.00013 107 2PZ 0.00107 -0.00087 -0.00055 0.00320 0.00079 108 3S -0.00018 0.00073 -0.00031 -0.00038 0.00033 109 3PX -0.00004 0.00040 0.00090 -0.00188 -0.00074 110 3PY 0.00073 -0.00085 0.00058 0.00088 -0.00014 111 3PZ 0.00081 -0.00100 -0.00051 0.00313 0.00068 112 4XX 0.00000 0.00007 0.00002 -0.00015 -0.00002 113 4YY -0.00001 0.00004 -0.00003 -0.00009 -0.00002 114 4ZZ 0.00001 -0.00011 0.00003 0.00015 0.00001 115 4XY 0.00003 -0.00002 -0.00002 0.00009 0.00003 116 4XZ -0.00001 0.00001 -0.00003 -0.00002 0.00000 117 4YZ 0.00000 -0.00002 0.00001 0.00000 -0.00001 118 14 C 1S 0.00011 -0.00013 -0.00001 0.00031 -0.00002 119 2S -0.00014 0.00063 -0.00017 -0.00102 0.00002 120 2PX -0.00013 -0.00055 0.00015 0.00053 0.00008 121 2PY -0.00016 -0.00011 -0.00030 0.00031 0.00010 122 2PZ 0.00021 0.00007 -0.00034 -0.00018 0.00021 123 3S 0.00008 0.00088 -0.00014 -0.00215 0.00004 124 3PX -0.00019 0.00033 0.00001 -0.00071 0.00001 125 3PY 0.00015 -0.00015 -0.00014 0.00032 0.00012 126 3PZ 0.00018 0.00030 -0.00058 -0.00027 0.00048 127 4XX -0.00003 -0.00006 -0.00003 0.00014 0.00005 128 4YY 0.00003 0.00001 0.00004 0.00002 0.00000 129 4ZZ -0.00001 0.00000 0.00003 -0.00007 -0.00003 130 4XY -0.00002 0.00004 0.00001 -0.00008 -0.00002 131 4XZ 0.00001 0.00002 -0.00003 -0.00004 -0.00001 132 4YZ 0.00005 -0.00007 0.00003 0.00014 0.00000 133 15 H 1S -0.00014 -0.00027 -0.00012 0.00054 0.00019 134 2S 0.00005 -0.00087 -0.00028 0.00200 0.00042 135 16 H 1S -0.00001 0.00019 0.00000 -0.00050 -0.00011 136 2S -0.00024 -0.00051 0.00061 0.00062 -0.00069 137 17 O 1S 0.00030 0.00013 0.00009 -0.00014 -0.00009 138 2S -0.00063 -0.00025 -0.00031 0.00020 0.00022 139 2PX 0.00105 -0.00019 0.00141 0.00081 -0.00046 140 2PY 0.00025 0.00007 0.00008 -0.00002 -0.00036 141 2PZ 0.00007 0.00117 -0.00060 -0.00137 0.00047 142 3S -0.00065 0.00050 -0.00094 0.00106 -0.00041 143 3PX 0.00057 -0.00051 0.00124 0.00013 -0.00028 144 3PY 0.00010 0.00027 -0.00015 -0.00035 -0.00038 145 3PZ 0.00022 0.00048 -0.00066 -0.00036 0.00077 146 4XX -0.00011 -0.00001 0.00009 -0.00026 -0.00004 147 4YY 0.00008 -0.00001 -0.00002 -0.00006 0.00002 148 4ZZ 0.00000 -0.00001 -0.00003 0.00009 0.00010 149 4XY 0.00003 0.00002 0.00002 -0.00002 0.00003 150 4XZ -0.00005 0.00008 -0.00007 -0.00009 0.00001 151 4YZ -0.00005 0.00011 -0.00001 -0.00018 0.00001 152 18 C 1S -0.00143 0.00053 0.00093 -0.00006 0.00064 153 2S 0.00324 -0.00125 -0.00173 0.00013 -0.00122 154 2PX 0.00081 -0.00175 -0.00065 0.00150 -0.00066 155 2PY -0.00805 0.00211 0.00626 0.00190 0.00405 156 2PZ 0.00076 -0.00044 -0.00062 0.00117 -0.00038 157 3S 0.00585 -0.00262 -0.00246 0.00095 -0.00080 158 3PX -0.00013 -0.00058 -0.00023 0.00058 -0.00034 159 3PY -0.00551 0.00111 0.00285 0.00257 0.00138 160 3PZ 0.00039 0.00007 -0.00043 0.00070 0.00007 161 4XX -0.00011 0.00016 0.00021 -0.00011 0.00009 162 4YY 0.00008 -0.00010 -0.00028 0.00025 -0.00020 163 4ZZ -0.00024 0.00004 0.00016 -0.00001 0.00013 164 4XY 0.00017 -0.00014 0.00009 -0.00011 0.00019 165 4XZ 0.00004 -0.00008 -0.00002 0.00009 0.00000 166 4YZ 0.00010 0.00028 0.00011 0.00003 0.00008 167 19 H 1S -0.00103 0.00158 0.00091 -0.00023 0.00040 168 2S -0.00204 0.00284 0.00120 -0.00120 0.00008 169 20 H 1S -0.00149 -0.00042 0.00087 -0.00004 0.00047 170 2S -0.00246 -0.00047 0.00078 -0.00028 0.00048 171 21 C 1S 0.00152 -0.00045 0.00269 -0.00424 0.00254 172 2S -0.00336 -0.00022 -0.00520 0.00790 -0.00490 173 2PX -0.00295 0.00145 -0.00478 0.00514 -0.00639 174 2PY 0.00942 -0.00199 -0.00388 -0.00539 -0.00200 175 2PZ -0.00237 -0.01052 -0.00544 0.00062 -0.00306 176 3S -0.00711 0.00066 -0.00478 0.01018 -0.00601 177 3PX -0.00232 0.00185 -0.00237 0.00209 -0.00363 178 3PY 0.00354 -0.00038 -0.00166 -0.00317 -0.00065 179 3PZ -0.00166 -0.00397 -0.00262 -0.00003 -0.00136 180 4XX -0.00031 -0.00048 0.00024 0.00000 -0.00003 181 4YY 0.00085 -0.00031 -0.00021 -0.00028 -0.00005 182 4ZZ -0.00037 0.00078 0.00019 0.00015 0.00036 183 4XY -0.00026 0.00010 0.00020 -0.00005 0.00015 184 4XZ -0.00015 -0.00002 -0.00020 0.00022 -0.00004 185 4YZ -0.00014 0.00047 0.00025 0.00008 0.00003 186 22 H 1S -0.00269 0.00791 0.00211 0.00375 0.00098 187 2S -0.00208 0.00849 0.00253 0.00082 0.00283 188 23 H 1S -0.00247 -0.00320 0.00111 0.00094 0.00127 189 2S -0.00184 -0.00276 0.00255 -0.00191 0.00142 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.06159 0.32502 48 2PX 0.00049 -0.00181 0.36340 49 2PY 0.00058 0.00024 0.00152 0.41333 50 2PZ -0.00130 -0.00659 0.02986 -0.00094 0.39763 51 3S -0.16161 0.24437 0.00227 0.01210 0.04595 52 3PX -0.00325 0.00817 0.22328 0.00819 -0.04473 53 3PY 0.00170 -0.01286 0.02256 0.13591 0.00026 54 3PZ -0.00709 0.02650 -0.04744 -0.01026 0.12397 55 4XX -0.01249 -0.01250 -0.00082 -0.00324 0.00346 56 4YY -0.01692 -0.00306 -0.00075 0.01254 0.00403 57 4ZZ -0.01742 -0.00227 0.00578 -0.01285 -0.00211 58 4XY 0.00128 -0.00234 -0.00055 0.00143 -0.00882 59 4XZ -0.00374 0.00798 -0.00169 -0.00794 0.00536 60 4YZ 0.00184 -0.00294 -0.00999 0.00055 -0.01344 61 5 H 1S 0.01244 -0.02532 -0.00578 -0.04280 -0.02159 62 2S 0.01478 -0.02491 -0.02260 -0.08390 -0.04710 63 6 H 1S -0.06072 0.11399 0.11466 -0.13278 0.19840 64 2S -0.01370 0.02633 0.10652 -0.11779 0.18449 65 7 C 1S -0.00108 0.00300 0.01071 0.00246 -0.00776 66 2S 0.00162 -0.00286 -0.02643 -0.00472 0.01445 67 2PX -0.00376 0.00775 0.07707 0.01631 -0.04684 68 2PY -0.00055 0.00090 -0.00724 -0.00548 -0.00143 69 2PZ 0.00436 -0.00757 -0.08487 -0.01600 0.04883 70 3S 0.00590 -0.02382 -0.03582 -0.00769 0.05508 71 3PX -0.00210 0.00064 0.07320 0.02078 -0.03159 72 3PY -0.00130 0.00889 -0.03410 -0.00980 -0.00179 73 3PZ 0.00272 -0.00976 -0.05445 -0.00599 0.04592 74 4XX 0.00004 0.00004 -0.00224 -0.00072 0.00086 75 4YY -0.00011 0.00013 -0.00039 0.00063 0.00070 76 4ZZ -0.00034 0.00064 0.00370 0.00032 -0.00267 77 4XY 0.00023 -0.00065 -0.00020 -0.00009 0.00080 78 4XZ -0.00011 -0.00006 -0.00009 0.00044 0.00056 79 4YZ -0.00014 0.00084 -0.00035 -0.00013 -0.00087 80 8 H 1S -0.00059 -0.00037 0.01573 0.00209 -0.00770 81 2S -0.00095 -0.00234 0.04507 0.01332 -0.01190 82 9 C 1S -0.00166 0.00116 0.00416 0.00083 -0.00393 83 2S 0.00180 -0.00602 -0.01243 0.00014 0.01721 84 2PX -0.00484 0.01380 0.01314 0.00386 -0.02142 85 2PY -0.00044 0.00088 0.00841 0.00409 -0.00208 86 2PZ 0.00667 -0.02032 0.00036 0.00084 0.02029 87 3S 0.00493 0.00654 -0.02667 -0.01262 -0.00772 88 3PX -0.00487 0.01780 0.01829 0.00411 -0.04005 89 3PY -0.00262 0.01393 -0.00436 -0.00272 -0.02384 90 3PZ 0.00710 -0.00705 -0.01505 -0.00148 0.00366 91 4XX 0.00003 -0.00027 0.00261 0.00023 0.00025 92 4YY -0.00020 -0.00036 -0.00225 0.00039 0.00211 93 4ZZ -0.00108 0.00087 0.00294 -0.00001 -0.00330 94 4XY -0.00006 -0.00018 0.00513 0.00105 -0.00184 95 4XZ 0.00025 -0.00052 -0.00626 -0.00017 0.00395 96 4YZ -0.00004 0.00038 -0.00560 -0.00101 0.00269 97 10 H 1S -0.00134 0.00450 -0.02321 -0.00431 0.00549 98 2S -0.00290 0.01156 -0.03416 -0.00320 -0.00535 99 11 H 1S 0.01176 -0.02412 0.00318 0.03566 0.02587 100 2S 0.01270 -0.02431 -0.00516 0.07156 0.04316 101 12 H 1S -0.00846 0.01861 -0.00226 0.03517 -0.00159 102 2S -0.01192 0.02565 0.00237 0.06907 -0.01111 103 13 O 1S 0.00034 -0.00021 0.00091 0.00027 -0.00033 104 2S 0.00025 -0.00066 -0.00069 0.00111 0.00168 105 2PX 0.00113 -0.00233 -0.02198 0.00000 0.01267 106 2PY -0.00055 0.00150 0.00691 0.00366 -0.00151 107 2PZ -0.00240 0.00417 0.03228 0.00287 -0.01573 108 3S -0.00485 0.00595 -0.01291 -0.00738 -0.00362 109 3PX 0.00171 -0.00401 -0.02122 0.00010 0.01617 110 3PY 0.00120 -0.00028 0.01451 0.00542 -0.00369 111 3PZ -0.00279 0.00377 0.03612 0.00411 -0.01664 112 4XX 0.00056 -0.00029 -0.00166 0.00010 0.00124 113 4YY 0.00027 -0.00029 -0.00077 0.00043 0.00086 114 4ZZ 0.00046 -0.00017 0.00328 0.00101 -0.00151 115 4XY -0.00007 0.00010 0.00054 -0.00006 -0.00052 116 4XZ -0.00002 -0.00004 -0.00066 -0.00004 0.00027 117 4YZ 0.00015 0.00002 -0.00029 -0.00002 0.00001 118 14 C 1S -0.00072 0.00109 0.00528 0.00079 -0.00101 119 2S 0.00082 -0.00268 -0.01525 -0.00269 0.00301 120 2PX -0.00078 0.00178 0.00746 0.00258 0.00085 121 2PY 0.00006 -0.00006 -0.00211 0.00006 0.00269 122 2PZ 0.00244 -0.00481 -0.01833 0.00051 0.00021 123 3S 0.00366 -0.00335 -0.02863 0.00113 0.00505 124 3PX -0.00268 0.00128 -0.01958 -0.00338 0.00694 125 3PY 0.00043 -0.00053 -0.00582 -0.00006 -0.00039 126 3PZ 0.00078 -0.00293 -0.02265 0.00256 0.00026 127 4XX -0.00053 0.00014 0.00227 0.00049 -0.00053 128 4YY -0.00012 0.00013 0.00077 0.00021 -0.00049 129 4ZZ 0.00020 0.00017 -0.00155 -0.00044 0.00020 130 4XY -0.00003 -0.00031 -0.00151 -0.00008 0.00085 131 4XZ 0.00029 -0.00019 -0.00151 -0.00022 0.00060 132 4YZ 0.00003 0.00053 0.00179 -0.00002 -0.00096 133 15 H 1S -0.00099 0.00045 0.00893 0.00193 -0.00135 134 2S -0.00075 0.00025 0.03013 0.00612 -0.01031 135 16 H 1S 0.00160 -0.00230 -0.01192 -0.00234 0.00200 136 2S 0.00222 -0.00036 0.02025 -0.00634 0.00004 137 17 O 1S -0.00040 0.00200 0.00489 -0.00056 -0.00287 138 2S 0.00128 -0.00313 -0.01313 0.00158 0.00446 139 2PX -0.00145 0.01408 0.02667 -0.00201 -0.01632 140 2PY 0.00064 0.00136 -0.00380 -0.00520 0.00397 141 2PZ -0.00076 -0.01553 -0.01283 0.00611 0.00089 142 3S -0.00103 -0.01030 -0.02307 0.00010 0.02535 143 3PX -0.00039 0.01018 0.01760 -0.00162 -0.01471 144 3PY 0.00000 -0.00125 -0.01021 -0.00464 0.01007 145 3PZ -0.00082 -0.00899 -0.00595 0.00456 -0.00417 146 4XX 0.00012 -0.00036 0.00019 0.00038 0.00001 147 4YY -0.00014 0.00039 -0.00186 -0.00006 0.00012 148 4ZZ -0.00027 0.00128 0.00068 -0.00004 -0.00170 149 4XY -0.00006 0.00070 0.00058 -0.00022 -0.00102 150 4XZ 0.00015 -0.00023 -0.00269 -0.00004 0.00095 151 4YZ 0.00001 -0.00071 -0.00168 0.00013 0.00027 152 18 C 1S -0.00255 0.00488 -0.00700 0.00338 -0.00234 153 2S 0.00450 -0.00822 0.01812 -0.00651 0.00174 154 2PX 0.00594 -0.00885 0.02339 -0.01768 -0.00415 155 2PY -0.00383 0.00886 0.00961 -0.01110 -0.02805 156 2PZ 0.00447 -0.00850 0.02133 -0.01545 -0.00446 157 3S 0.01239 -0.02380 0.03194 -0.02460 0.01169 158 3PX 0.00426 -0.00666 0.00827 -0.02101 -0.00362 159 3PY -0.00323 0.00794 0.02328 -0.00675 -0.02893 160 3PZ 0.00227 -0.00422 0.00671 -0.00989 -0.00122 161 4XX 0.00011 -0.00014 -0.00125 -0.00142 0.00014 162 4YY -0.00015 0.00032 0.00210 0.00189 -0.00001 163 4ZZ -0.00016 0.00008 -0.00036 -0.00085 -0.00041 164 4XY -0.00017 0.00068 0.00066 0.00031 -0.00102 165 4XZ 0.00032 -0.00060 0.00105 -0.00122 -0.00071 166 4YZ -0.00015 0.00067 -0.00010 -0.00100 -0.00102 167 19 H 1S -0.00102 0.00114 -0.00865 -0.00113 0.00058 168 2S -0.00141 0.00203 -0.03325 -0.00638 0.01035 169 20 H 1S -0.00060 0.00042 0.00059 0.00279 -0.00086 170 2S -0.00114 0.00020 -0.00570 0.00476 0.00528 171 21 C 1S -0.00305 0.00575 -0.00984 -0.00204 -0.00884 172 2S 0.00636 -0.01554 0.02420 0.00660 0.02326 173 2PX 0.00777 -0.02085 -0.00550 0.00339 0.04205 174 2PY -0.00155 0.00401 -0.00748 0.00339 -0.00450 175 2PZ 0.01196 -0.03063 0.02622 0.01197 0.03203 176 3S 0.00750 -0.01401 0.07519 -0.00796 0.02502 177 3PX 0.00543 -0.01340 -0.00469 -0.01098 0.04154 178 3PY -0.00353 0.00822 -0.02124 0.00359 -0.01210 179 3PZ 0.00712 -0.01495 0.00469 0.00310 0.02263 180 4XX 0.00035 -0.00105 0.00701 0.00037 -0.00253 181 4YY 0.00060 -0.00149 0.00107 0.00165 0.00324 182 4ZZ -0.00191 0.00375 -0.00889 -0.00371 -0.00403 183 4XY -0.00038 0.00100 0.00092 -0.00163 -0.00299 184 4XZ -0.00061 0.00129 -0.00322 -0.00165 -0.00343 185 4YZ -0.00035 0.00111 0.00104 -0.00042 -0.00226 186 22 H 1S -0.00783 0.01867 -0.02627 -0.01468 -0.01847 187 2S -0.01119 0.02695 -0.07036 -0.02198 -0.02826 188 23 H 1S 0.00180 -0.00304 0.03514 0.00229 -0.01179 189 2S 0.00193 -0.00332 0.02807 -0.00224 -0.00877 51 52 53 54 55 51 3S 0.24262 52 3PX -0.00217 0.15162 53 3PY 0.00678 0.01690 0.05597 54 3PZ 0.02020 -0.04904 -0.01028 0.06052 55 4XX -0.00820 -0.00108 -0.00054 0.00025 0.00073 56 4YY -0.00263 -0.00106 0.00293 0.00081 0.00010 57 4ZZ -0.00056 0.00318 -0.00274 -0.00107 0.00023 58 4XY -0.00482 0.00137 -0.00037 -0.00252 0.00014 59 4XZ 0.00661 -0.00143 -0.00264 0.00247 -0.00008 60 4YZ -0.00580 -0.00390 -0.00027 -0.00193 -0.00002 61 5 H 1S -0.06095 0.00055 -0.02087 0.00389 0.00091 62 2S -0.06667 -0.00457 -0.03651 0.00402 0.00158 63 6 H 1S 0.11578 0.04012 -0.03897 0.05656 -0.00180 64 2S 0.05406 0.03440 -0.02732 0.04067 0.00104 65 7 C 1S -0.00067 0.00773 -0.00063 -0.00504 -0.00006 66 2S -0.00074 -0.01822 -0.00174 0.00987 0.00021 67 2PX 0.02260 0.06758 0.02085 -0.04931 0.00010 68 2PY 0.01518 -0.01243 -0.00247 0.00030 -0.00040 69 2PZ -0.02334 -0.07818 -0.02592 0.04850 0.00031 70 3S -0.02228 -0.03456 -0.00907 0.02589 0.00075 71 3PX 0.01467 0.05819 0.01997 -0.03717 0.00007 72 3PY 0.00899 -0.02674 -0.00698 0.01056 -0.00014 73 3PZ -0.01217 -0.05312 -0.01333 0.03474 0.00036 74 4XX -0.00077 -0.00221 -0.00093 0.00121 0.00002 75 4YY 0.00033 -0.00014 0.00067 0.00057 0.00000 76 4ZZ 0.00090 0.00317 0.00010 -0.00225 -0.00002 77 4XY 0.00060 -0.00114 0.00032 0.00014 -0.00009 78 4XZ 0.00226 0.00002 0.00093 -0.00079 -0.00003 79 4YZ -0.00037 0.00042 -0.00087 -0.00062 0.00009 80 8 H 1S 0.01334 0.01326 0.00866 -0.00929 -0.00039 81 2S 0.01742 0.03322 0.01743 -0.01865 -0.00061 82 9 C 1S 0.00369 0.00602 0.00447 -0.00517 -0.00066 83 2S -0.00315 -0.01417 -0.00325 0.01226 0.00061 84 2PX -0.01191 0.02800 -0.00273 -0.01202 0.00165 85 2PY -0.01001 0.01608 0.00837 -0.00314 -0.00002 86 2PZ -0.00186 -0.01597 0.01338 0.01787 -0.00129 87 3S 0.00823 -0.02426 -0.00304 0.01345 -0.00039 88 3PX -0.00965 0.02838 -0.00390 -0.01603 0.00034 89 3PY 0.00629 0.00538 -0.00100 -0.00733 -0.00002 90 3PZ 0.00079 -0.01969 0.00404 0.01213 -0.00117 91 4XX -0.00236 0.00087 0.00058 0.00141 -0.00008 92 4YY -0.00038 -0.00145 -0.00027 0.00071 0.00003 93 4ZZ 0.00304 0.00289 0.00024 -0.00319 0.00001 94 4XY 0.00173 0.00372 0.00115 -0.00274 -0.00002 95 4XZ 0.00070 -0.00418 -0.00096 0.00185 0.00020 96 4YZ -0.00044 -0.00507 -0.00192 0.00278 0.00003 97 10 H 1S 0.00828 -0.01881 -0.01310 0.00262 0.00069 98 2S 0.00976 -0.02116 -0.01616 -0.00041 0.00070 99 11 H 1S -0.05311 -0.00106 0.00118 0.01394 -0.00060 100 2S -0.04920 -0.00730 0.00799 0.01956 -0.00026 101 12 H 1S 0.05301 0.00004 0.03213 0.00200 -0.00044 102 2S 0.05812 0.00483 0.04573 -0.00258 -0.00116 103 13 O 1S -0.00424 0.00108 -0.00031 0.00230 0.00013 104 2S 0.01273 -0.00207 0.00219 -0.00609 -0.00050 105 2PX -0.00871 -0.01950 -0.00155 0.01632 -0.00013 106 2PY -0.00449 0.00551 0.00350 0.00194 -0.00004 107 2PZ -0.00471 0.03477 -0.00099 -0.01229 -0.00022 108 3S 0.01455 -0.00491 -0.00039 -0.00581 -0.00068 109 3PX -0.00548 -0.02064 -0.00184 0.01441 0.00007 110 3PY -0.00486 0.01014 0.00349 -0.00114 -0.00005 111 3PZ 0.00076 0.03510 0.00227 -0.01582 -0.00019 112 4XX -0.00024 -0.00165 -0.00050 0.00096 -0.00001 113 4YY 0.00045 -0.00083 0.00010 0.00028 0.00000 114 4ZZ -0.00025 0.00234 0.00086 -0.00118 -0.00001 115 4XY -0.00012 0.00066 -0.00007 -0.00049 0.00002 116 4XZ 0.00068 -0.00037 0.00041 -0.00014 -0.00001 117 4YZ 0.00011 -0.00029 0.00014 -0.00003 0.00001 118 14 C 1S 0.00277 0.00433 -0.00069 -0.00204 -0.00038 119 2S 0.00069 -0.01184 -0.00023 0.00370 0.00033 120 2PX -0.00110 0.00796 0.00118 -0.00208 -0.00051 121 2PY -0.00607 0.00036 -0.00190 0.00276 -0.00012 122 2PZ -0.01425 -0.01195 0.00311 0.00436 0.00119 123 3S 0.00049 -0.02299 -0.00015 0.00798 0.00015 124 3PX -0.00187 -0.01384 -0.00185 0.00745 -0.00028 125 3PY -0.00593 -0.00267 -0.00149 0.00332 0.00009 126 3PZ 0.00158 -0.01127 0.00231 -0.00137 0.00068 127 4XX 0.00201 0.00222 0.00029 -0.00179 0.00003 128 4YY 0.00062 0.00089 0.00002 -0.00067 -0.00006 129 4ZZ -0.00253 -0.00198 -0.00022 0.00197 0.00000 130 4XY 0.00127 -0.00106 0.00020 0.00001 0.00009 131 4XZ -0.00016 -0.00128 -0.00017 0.00073 0.00001 132 4YZ -0.00150 0.00111 -0.00004 0.00054 -0.00006 133 15 H 1S 0.00665 0.00961 0.00133 -0.00674 -0.00012 134 2S 0.01057 0.02845 0.00406 -0.01852 0.00017 135 16 H 1S -0.01362 -0.01160 0.00062 0.00849 0.00064 136 2S -0.02224 0.00689 -0.00108 0.00881 0.00021 137 17 O 1S 0.00489 0.00064 -0.00020 -0.00270 -0.00013 138 2S -0.01364 -0.00344 -0.00080 0.00771 0.00054 139 2PX -0.02695 0.01020 -0.00305 0.01111 -0.00269 140 2PY 0.00629 -0.01011 -0.00193 0.00943 0.00040 141 2PZ 0.05888 0.00543 0.01075 -0.04173 0.00202 142 3S -0.01446 -0.00855 -0.00021 0.00973 0.00095 143 3PX -0.02286 0.00577 -0.00220 0.01067 -0.00203 144 3PY 0.00361 -0.01271 -0.00190 0.00950 0.00038 145 3PZ 0.03956 0.00879 0.00651 -0.03165 0.00158 146 4XX 0.00096 -0.00025 0.00032 -0.00011 -0.00003 147 4YY 0.00037 -0.00165 -0.00017 0.00097 0.00001 148 4ZZ -0.00041 0.00065 -0.00041 -0.00026 -0.00001 149 4XY -0.00093 0.00017 -0.00034 0.00028 -0.00013 150 4XZ -0.00099 -0.00182 -0.00047 0.00109 0.00007 151 4YZ 0.00221 -0.00089 0.00028 -0.00113 0.00008 152 18 C 1S 0.01248 -0.00588 0.00317 -0.00123 -0.00038 153 2S -0.02236 0.01418 -0.00523 0.00108 0.00064 154 2PX -0.06964 0.03361 -0.01420 0.01597 0.00049 155 2PY 0.01786 0.01178 -0.00792 -0.01683 0.00010 156 2PZ -0.03533 0.01573 -0.02163 -0.00136 0.00080 157 3S -0.05642 0.02649 -0.02061 0.00192 0.00192 158 3PX -0.03816 0.01490 -0.01106 0.00911 0.00037 159 3PY 0.01494 0.02085 0.00082 -0.01718 0.00003 160 3PZ -0.01627 0.00658 -0.01149 -0.00086 0.00042 161 4XX -0.00087 -0.00170 -0.00214 0.00058 0.00006 162 4YY 0.00088 0.00174 0.00177 -0.00001 0.00000 163 4ZZ 0.00216 0.00007 0.00069 -0.00135 -0.00008 164 4XY -0.00154 0.00141 -0.00023 0.00084 -0.00004 165 4XZ -0.00247 0.00137 -0.00079 -0.00025 -0.00001 166 4YZ 0.00070 -0.00015 -0.00128 -0.00051 -0.00007 167 19 H 1S 0.02435 -0.01614 -0.00459 -0.00855 0.00034 168 2S 0.02282 -0.03611 -0.00886 0.00295 0.00026 169 20 H 1S 0.01454 0.00265 0.01179 -0.00440 -0.00018 170 2S 0.02243 -0.00203 0.01606 -0.00483 -0.00044 171 21 C 1S 0.00498 -0.00819 -0.00493 -0.00282 -0.00098 172 2S -0.00999 0.01797 0.00984 0.00389 0.00167 173 2PX 0.01023 -0.01466 0.01903 -0.00187 0.00169 174 2PY -0.01175 -0.00638 0.00542 0.00909 -0.00109 175 2PZ -0.03447 0.02451 0.03375 0.01131 0.00327 176 3S 0.01484 0.05350 0.01985 -0.01203 0.00211 177 3PX 0.00859 -0.01247 0.00465 0.00425 0.00127 178 3PY 0.00718 -0.01460 0.00667 0.00407 -0.00098 179 3PZ -0.00785 0.00631 0.01510 0.00469 0.00182 180 4XX -0.00105 0.00469 0.00163 -0.00118 -0.00005 181 4YY -0.00246 0.00025 0.00015 0.00103 0.00005 182 4ZZ 0.00364 -0.00503 -0.00307 -0.00061 -0.00008 183 4XY -0.00146 0.00170 -0.00118 -0.00004 -0.00004 184 4XZ 0.00118 -0.00145 0.00020 -0.00109 -0.00001 185 4YZ 0.00088 0.00046 -0.00139 -0.00100 -0.00012 186 22 H 1S 0.02424 -0.01830 -0.02400 -0.00800 -0.00105 187 2S 0.02857 -0.04465 -0.03128 -0.00484 -0.00112 188 23 H 1S -0.01728 0.03146 0.00172 0.00129 0.00027 189 2S -0.01791 0.02119 -0.00006 0.00603 -0.00046 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00051 0.00107 58 4XY 0.00010 -0.00022 0.00080 59 4XZ -0.00031 0.00016 -0.00004 0.00070 60 4YZ 0.00004 -0.00009 0.00037 -0.00036 0.00133 61 5 H 1S 0.00186 0.00082 0.00441 0.00000 0.00763 62 2S -0.00142 0.00207 0.00466 0.00043 0.00811 63 6 H 1S -0.00369 0.00495 -0.00646 0.00807 -0.01184 64 2S -0.00319 0.00544 -0.00613 0.00591 -0.01139 65 7 C 1S -0.00009 0.00010 0.00001 0.00010 0.00009 66 2S 0.00011 -0.00029 -0.00018 -0.00010 0.00039 67 2PX 0.00019 -0.00115 0.00039 0.00098 0.00013 68 2PY -0.00065 0.00164 -0.00093 -0.00008 0.00005 69 2PZ -0.00022 0.00114 0.00042 -0.00096 -0.00009 70 3S 0.00167 -0.00072 -0.00095 -0.00082 -0.00124 71 3PX 0.00038 -0.00053 0.00035 0.00030 -0.00114 72 3PY -0.00091 0.00069 0.00045 0.00034 0.00103 73 3PZ 0.00019 0.00076 -0.00053 -0.00073 -0.00091 74 4XX 0.00001 0.00007 0.00013 0.00005 -0.00002 75 4YY -0.00002 0.00000 -0.00010 -0.00004 0.00007 76 4ZZ 0.00001 -0.00008 0.00011 0.00006 -0.00007 77 4XY -0.00010 0.00027 -0.00032 -0.00015 0.00003 78 4XZ -0.00008 0.00007 -0.00032 -0.00004 0.00014 79 4YZ 0.00011 -0.00029 0.00035 0.00021 -0.00004 80 8 H 1S -0.00036 0.00072 -0.00146 -0.00027 0.00024 81 2S -0.00045 0.00125 -0.00248 -0.00080 -0.00035 82 9 C 1S -0.00014 -0.00095 0.00079 0.00040 -0.00017 83 2S -0.00023 0.00085 -0.00130 -0.00101 0.00015 84 2PX 0.00236 -0.00518 0.00519 0.00317 -0.00097 85 2PY 0.00062 -0.00172 0.00095 0.00036 0.00002 86 2PZ -0.00246 0.00541 -0.00557 -0.00468 0.00106 87 3S -0.00240 0.00309 -0.00198 -0.00130 0.00222 88 3PX 0.00145 -0.00328 0.00442 0.00201 0.00020 89 3PY -0.00041 -0.00110 0.00221 0.00109 0.00055 90 3PZ -0.00168 0.00336 -0.00330 -0.00287 0.00174 91 4XX -0.00002 0.00039 -0.00020 -0.00002 -0.00005 92 4YY 0.00011 -0.00018 0.00003 0.00003 0.00002 93 4ZZ -0.00006 -0.00014 0.00015 0.00001 -0.00002 94 4XY 0.00005 0.00003 -0.00004 -0.00002 0.00003 95 4XZ 0.00009 -0.00035 0.00013 0.00009 -0.00003 96 4YZ 0.00001 0.00005 0.00006 0.00006 -0.00005 97 10 H 1S 0.00042 -0.00093 0.00115 0.00101 -0.00019 98 2S 0.00074 -0.00247 0.00310 0.00160 0.00007 99 11 H 1S 0.00793 -0.00349 0.00137 -0.00270 0.00524 100 2S 0.00859 -0.00615 0.00141 -0.00334 0.00307 101 12 H 1S -0.00130 -0.00064 0.00023 -0.00039 0.00182 102 2S -0.00118 -0.00078 -0.00037 -0.00097 0.00228 103 13 O 1S 0.00004 -0.00003 0.00032 -0.00006 -0.00017 104 2S -0.00016 0.00009 -0.00082 0.00002 0.00023 105 2PX 0.00062 0.00003 0.00151 -0.00016 -0.00106 106 2PY 0.00048 -0.00048 0.00011 0.00004 0.00002 107 2PZ -0.00039 -0.00145 -0.00079 0.00029 0.00063 108 3S -0.00061 -0.00024 -0.00105 0.00055 0.00136 109 3PX 0.00052 0.00007 0.00101 -0.00023 -0.00104 110 3PY 0.00050 -0.00032 0.00031 -0.00013 -0.00028 111 3PZ -0.00024 -0.00109 -0.00054 0.00033 0.00033 112 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00000 0.00004 -0.00007 -0.00005 -0.00002 114 4ZZ 0.00003 0.00004 -0.00001 -0.00003 -0.00005 115 4XY -0.00002 -0.00003 -0.00002 0.00000 0.00006 116 4XZ -0.00002 0.00002 -0.00011 0.00000 0.00004 117 4YZ 0.00004 0.00000 0.00010 0.00003 -0.00002 118 14 C 1S -0.00006 -0.00010 0.00008 0.00019 -0.00006 119 2S -0.00015 0.00010 -0.00037 -0.00028 0.00022 120 2PX 0.00003 -0.00044 0.00010 0.00026 -0.00010 121 2PY -0.00019 -0.00025 0.00010 0.00022 -0.00022 122 2PZ -0.00013 -0.00055 -0.00020 0.00000 0.00046 123 3S -0.00003 0.00026 -0.00081 -0.00058 0.00051 124 3PX 0.00006 0.00010 -0.00066 0.00011 0.00032 125 3PY 0.00013 -0.00030 0.00045 0.00012 0.00010 126 3PZ -0.00010 -0.00121 -0.00029 0.00011 0.00055 127 4XX -0.00003 -0.00015 0.00008 0.00000 -0.00003 128 4YY -0.00001 -0.00005 0.00001 0.00001 -0.00001 129 4ZZ 0.00005 0.00020 -0.00005 -0.00001 0.00000 130 4XY 0.00001 -0.00010 0.00011 0.00000 -0.00005 131 4XZ 0.00002 0.00004 -0.00004 -0.00001 0.00002 132 4YZ 0.00003 0.00014 -0.00012 -0.00002 0.00005 133 15 H 1S -0.00009 -0.00067 0.00028 0.00013 -0.00012 134 2S -0.00015 -0.00148 0.00111 0.00034 -0.00039 135 16 H 1S -0.00002 0.00050 -0.00026 -0.00018 0.00016 136 2S 0.00001 0.00171 0.00035 -0.00007 -0.00057 137 17 O 1S 0.00023 0.00055 -0.00003 -0.00001 0.00002 138 2S -0.00026 -0.00102 0.00016 -0.00007 0.00012 139 2PX 0.00052 0.00373 -0.00198 0.00001 0.00046 140 2PY 0.00072 0.00118 -0.00006 -0.00039 -0.00013 141 2PZ -0.00105 -0.00490 0.00230 -0.00007 -0.00004 142 3S -0.00009 -0.00206 -0.00026 0.00072 -0.00075 143 3PX 0.00013 0.00316 -0.00175 -0.00043 0.00077 144 3PY 0.00055 0.00072 -0.00042 -0.00019 -0.00010 145 3PZ -0.00049 -0.00412 0.00240 0.00029 -0.00005 146 4XX -0.00010 0.00012 -0.00014 -0.00015 0.00005 147 4YY 0.00006 0.00005 0.00002 -0.00002 0.00006 148 4ZZ 0.00004 -0.00003 0.00017 0.00011 -0.00002 149 4XY 0.00002 0.00013 -0.00006 0.00002 0.00005 150 4XZ 0.00004 -0.00007 0.00003 0.00006 0.00001 151 4YZ -0.00008 -0.00014 0.00004 -0.00004 0.00002 152 18 C 1S -0.00018 0.00013 -0.00024 -0.00007 -0.00013 153 2S 0.00035 -0.00028 0.00063 0.00011 0.00062 154 2PX -0.00026 0.00024 -0.00068 -0.00010 0.00126 155 2PY -0.00182 0.00127 0.00109 0.00049 -0.00002 156 2PZ -0.00075 0.00006 0.00085 0.00046 0.00076 157 3S 0.00215 -0.00218 0.00313 0.00074 0.00090 158 3PX -0.00049 0.00051 -0.00052 -0.00013 0.00146 159 3PY -0.00219 0.00157 0.00088 0.00068 0.00000 160 3PZ -0.00025 -0.00027 0.00014 0.00024 0.00076 161 4XX 0.00001 -0.00004 0.00036 0.00004 -0.00012 162 4YY -0.00009 0.00002 -0.00003 0.00000 0.00009 163 4ZZ 0.00003 0.00008 -0.00036 -0.00002 -0.00009 164 4XY 0.00007 -0.00015 -0.00005 -0.00017 0.00022 165 4XZ 0.00005 0.00000 -0.00013 0.00000 -0.00008 166 4YZ 0.00002 -0.00008 -0.00005 -0.00012 0.00017 167 19 H 1S -0.00027 0.00003 0.00188 0.00066 -0.00074 168 2S -0.00052 0.00047 0.00176 0.00072 -0.00086 169 20 H 1S 0.00010 0.00058 -0.00104 0.00002 -0.00066 170 2S -0.00012 0.00103 -0.00296 -0.00001 -0.00108 171 21 C 1S 0.00075 -0.00098 -0.00015 -0.00102 0.00091 172 2S -0.00154 0.00151 0.00019 0.00218 -0.00193 173 2PX -0.00304 0.00433 0.00107 0.00557 -0.00337 174 2PY 0.00117 -0.00113 -0.00139 -0.00178 0.00224 175 2PZ -0.00264 0.00325 0.00069 0.00449 -0.00243 176 3S -0.00428 0.00294 -0.00065 0.00315 -0.00360 177 3PX -0.00170 0.00205 0.00010 0.00319 -0.00271 178 3PY -0.00023 0.00019 -0.00123 -0.00096 0.00219 179 3PZ -0.00134 0.00089 0.00027 0.00235 -0.00141 180 4XX -0.00020 0.00045 -0.00022 -0.00019 -0.00001 181 4YY 0.00035 -0.00027 0.00008 -0.00009 0.00004 182 4ZZ -0.00006 -0.00024 0.00024 0.00016 0.00019 183 4XY -0.00010 -0.00004 -0.00007 -0.00014 0.00004 184 4XZ -0.00022 0.00019 0.00017 0.00031 0.00009 185 4YZ -0.00005 -0.00001 -0.00005 -0.00016 0.00002 186 22 H 1S 0.00028 -0.00148 0.00073 -0.00071 0.00061 187 2S 0.00047 -0.00273 0.00153 -0.00032 0.00189 188 23 H 1S -0.00011 0.00012 -0.00102 -0.00165 0.00018 189 2S -0.00014 0.00121 -0.00241 -0.00261 0.00062 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.17545 0.16461 63 6 H 1S -0.02196 -0.02565 0.21712 64 2S -0.02565 -0.03262 0.17545 0.16461 65 7 C 1S -0.00038 -0.00041 -0.00010 -0.00075 2.05292 66 2S 0.00272 0.00290 -0.00094 -0.00068 -0.06290 67 2PX -0.00741 -0.01787 -0.00314 0.00173 0.01238 68 2PY 0.00176 0.00235 0.00186 0.00232 0.00423 69 2PZ 0.00678 0.01626 0.00130 -0.00221 0.01362 70 3S -0.00433 -0.00757 0.00961 0.01499 -0.17954 71 3PX -0.01344 -0.02286 0.00076 0.00663 0.02124 72 3PY 0.00853 0.01388 -0.00454 -0.00922 0.00798 73 3PZ -0.00301 0.00058 0.00621 0.00598 -0.00010 74 4XX 0.00119 0.00110 0.00000 0.00009 -0.01258 75 4YY -0.00013 -0.00007 0.00002 -0.00015 -0.01770 76 4ZZ -0.00057 -0.00047 -0.00006 -0.00026 -0.01407 77 4XY -0.00009 -0.00038 0.00050 0.00126 0.00104 78 4XZ -0.00030 -0.00057 0.00020 0.00045 -0.00350 79 4YZ -0.00024 0.00025 -0.00051 -0.00108 0.00392 80 8 H 1S -0.00196 -0.00481 0.00152 0.00325 -0.06744 81 2S -0.01020 -0.01641 0.00529 0.00971 -0.01790 82 9 C 1S -0.00010 -0.00075 -0.00038 -0.00041 0.01906 83 2S -0.00094 -0.00068 0.00272 0.00290 -0.04081 84 2PX -0.00314 0.00173 -0.00741 -0.01787 0.00924 85 2PY -0.00186 -0.00232 -0.00176 -0.00235 -0.08070 86 2PZ 0.00130 -0.00221 0.00678 0.01626 -0.00788 87 3S 0.00961 0.01499 -0.00433 -0.00757 0.00600 88 3PX 0.00076 0.00663 -0.01344 -0.02287 0.00182 89 3PY 0.00454 0.00922 -0.00854 -0.01388 -0.00012 90 3PZ 0.00621 0.00598 -0.00301 0.00058 -0.00300 91 4XX 0.00000 0.00009 0.00119 0.00110 0.00329 92 4YY 0.00002 -0.00015 -0.00013 -0.00007 -0.00641 93 4ZZ -0.00006 -0.00026 -0.00057 -0.00047 0.00325 94 4XY -0.00050 -0.00126 0.00009 0.00038 0.00022 95 4XZ 0.00020 0.00045 -0.00030 -0.00057 0.00109 96 4YZ 0.00051 0.00108 0.00024 -0.00025 0.00101 97 10 H 1S 0.00152 0.00325 -0.00196 -0.00481 0.01630 98 2S 0.00529 0.00971 -0.01020 -0.01641 0.01925 99 11 H 1S -0.00981 -0.01846 -0.02240 -0.02605 -0.00219 100 2S -0.01990 -0.02673 -0.02783 -0.03238 -0.00386 101 12 H 1S -0.02240 -0.02605 -0.00981 -0.01846 0.00461 102 2S -0.02783 -0.03238 -0.01990 -0.02673 0.00460 103 13 O 1S 0.00100 -0.00012 -0.00029 -0.00071 0.00456 104 2S -0.00348 -0.00177 0.00087 0.00249 -0.00848 105 2PX 0.00792 0.00151 -0.00076 0.00151 0.05723 106 2PY -0.00322 0.00433 0.00021 -0.00289 0.02709 107 2PZ -0.01464 0.00108 0.00065 -0.00918 0.03017 108 3S 0.00281 0.00882 -0.00106 -0.00194 0.01614 109 3PX 0.00388 -0.00125 0.00077 0.00369 0.02631 110 3PY -0.00348 0.00082 0.00022 -0.00168 0.02049 111 3PZ -0.01203 -0.00265 0.00131 -0.00507 0.01369 112 4XX -0.00013 0.00015 -0.00002 -0.00014 -0.00410 113 4YY -0.00035 -0.00091 0.00003 0.00026 -0.00145 114 4ZZ -0.00020 -0.00062 -0.00007 0.00029 -0.00049 115 4XY -0.00006 0.00020 -0.00013 -0.00024 -0.00464 116 4XZ -0.00037 -0.00043 0.00003 0.00029 -0.00463 117 4YZ 0.00071 -0.00005 -0.00011 0.00011 -0.00250 118 14 C 1S 0.00109 -0.00020 0.00109 -0.00020 -0.00280 119 2S -0.00249 -0.00066 -0.00249 -0.00066 0.00541 120 2PX 0.00172 0.00001 0.00172 0.00001 -0.01126 121 2PY -0.00091 -0.00045 0.00091 0.00045 0.00124 122 2PZ -0.00615 0.00086 -0.00615 0.00086 -0.00851 123 3S -0.00643 -0.00422 -0.00643 -0.00422 0.00876 124 3PX -0.00008 -0.00029 -0.00008 -0.00029 -0.00884 125 3PY 0.00237 0.00363 -0.00237 -0.00363 0.00102 126 3PZ -0.00788 -0.00396 -0.00788 -0.00396 -0.00682 127 4XX 0.00009 -0.00015 0.00009 -0.00015 -0.00146 128 4YY -0.00008 -0.00012 -0.00008 -0.00012 0.00204 129 4ZZ 0.00009 0.00024 0.00009 0.00024 -0.00085 130 4XY 0.00018 -0.00011 -0.00018 0.00011 0.00085 131 4XZ -0.00010 -0.00016 -0.00010 -0.00016 0.00004 132 4YZ -0.00030 0.00036 0.00030 -0.00036 0.00005 133 15 H 1S 0.00055 -0.00088 0.00055 -0.00088 -0.00470 134 2S -0.00007 -0.00138 -0.00007 -0.00138 -0.00407 135 16 H 1S -0.00145 0.00245 -0.00145 0.00245 -0.00289 136 2S 0.00836 0.00939 0.00836 0.00939 -0.00162 137 17 O 1S -0.00029 -0.00071 0.00100 -0.00012 -0.00129 138 2S 0.00087 0.00249 -0.00348 -0.00177 0.00616 139 2PX -0.00076 0.00151 0.00792 0.00151 -0.00824 140 2PY -0.00021 0.00290 0.00322 -0.00433 0.02280 141 2PZ 0.00065 -0.00918 -0.01464 0.00108 -0.00060 142 3S -0.00106 -0.00194 0.00281 0.00882 -0.00637 143 3PX 0.00077 0.00369 0.00388 -0.00124 -0.00565 144 3PY -0.00022 0.00168 0.00348 -0.00082 0.01371 145 3PZ 0.00131 -0.00507 -0.01203 -0.00265 0.00024 146 4XX -0.00002 -0.00014 -0.00013 0.00015 0.00048 147 4YY 0.00003 0.00026 -0.00035 -0.00091 0.00139 148 4ZZ -0.00007 0.00029 -0.00020 -0.00062 0.00109 149 4XY 0.00013 0.00024 0.00006 -0.00020 0.00089 150 4XZ 0.00003 0.00029 -0.00037 -0.00043 -0.00004 151 4YZ 0.00011 -0.00011 -0.00071 0.00005 0.00074 152 18 C 1S -0.00688 -0.00893 -0.00066 0.00020 -0.00282 153 2S 0.01532 0.02093 0.00088 -0.00143 0.00429 154 2PX 0.02585 0.04973 0.00228 -0.00432 0.00906 155 2PY 0.01079 0.01658 -0.00122 -0.00128 0.00138 156 2PZ 0.02148 0.04421 0.00113 -0.00463 -0.00461 157 3S 0.03827 0.04554 0.00360 -0.00100 0.01480 158 3PX 0.02539 0.03707 0.00133 -0.00277 0.00891 159 3PY 0.01218 0.01471 0.00027 0.00077 0.00357 160 3PZ 0.01193 0.02299 0.00003 -0.00365 -0.00379 161 4XX 0.00078 0.00153 -0.00007 -0.00046 -0.00134 162 4YY 0.00002 -0.00021 -0.00009 -0.00041 0.00011 163 4ZZ -0.00214 -0.00335 0.00074 0.00170 0.00044 164 4XY 0.00057 0.00143 -0.00095 -0.00211 0.00041 165 4XZ -0.00086 -0.00014 0.00032 0.00053 0.00074 166 4YZ 0.00056 0.00137 -0.00056 -0.00147 -0.00007 167 19 H 1S 0.00058 -0.00369 -0.00043 0.00116 -0.00662 168 2S 0.00186 -0.00148 0.00039 0.00182 -0.00856 169 20 H 1S -0.00943 -0.02113 0.00329 0.00942 0.00560 170 2S -0.02253 -0.03593 0.00729 0.01688 0.00225 171 21 C 1S -0.00066 0.00020 -0.00688 -0.00893 -0.00147 172 2S 0.00088 -0.00143 0.01532 0.02093 0.00287 173 2PX 0.00228 -0.00432 0.02585 0.04973 0.00345 174 2PY 0.00122 0.00128 -0.01079 -0.01659 0.00187 175 2PZ 0.00113 -0.00463 0.02148 0.04421 0.00258 176 3S 0.00360 -0.00100 0.03827 0.04554 0.00537 177 3PX 0.00133 -0.00278 0.02539 0.03707 0.00029 178 3PY -0.00027 -0.00077 -0.01218 -0.01472 0.00111 179 3PZ 0.00003 -0.00365 0.01192 0.02299 0.00191 180 4XX -0.00007 -0.00046 0.00078 0.00153 -0.00015 181 4YY -0.00009 -0.00041 0.00002 -0.00021 -0.00001 182 4ZZ 0.00074 0.00170 -0.00214 -0.00335 -0.00027 183 4XY 0.00095 0.00211 -0.00057 -0.00143 -0.00001 184 4XZ 0.00032 0.00053 -0.00086 -0.00014 0.00024 185 4YZ 0.00056 0.00147 -0.00056 -0.00137 -0.00004 186 22 H 1S 0.00329 0.00942 -0.00943 -0.02113 -0.00115 187 2S 0.00729 0.01688 -0.02253 -0.03592 -0.00294 188 23 H 1S -0.00043 0.00116 0.00058 -0.00369 -0.00012 189 2S 0.00039 0.00182 0.00186 -0.00148 -0.00080 66 67 68 69 70 66 2S 0.33277 67 2PX -0.01754 0.34116 68 2PY -0.01232 -0.03570 0.42501 69 2PZ -0.02547 -0.01990 -0.02820 0.38255 70 3S 0.27787 -0.09326 0.01089 -0.01276 0.31736 71 3PX -0.04159 0.15701 -0.03006 -0.07677 -0.06762 72 3PY -0.00541 -0.04403 0.11395 0.02348 -0.01008 73 3PZ -0.01561 -0.07157 0.01127 0.17698 0.01527 74 4XX -0.01104 0.01124 0.00835 0.01265 -0.00921 75 4YY 0.00064 -0.00662 -0.01082 -0.00663 0.00104 76 4ZZ -0.00733 -0.00189 0.01043 -0.00397 -0.00576 77 4XY -0.00202 0.00502 0.00151 0.01122 -0.00382 78 4XZ 0.00833 0.01125 0.00894 0.00315 0.00260 79 4YZ -0.00805 0.01150 -0.00858 0.00858 -0.01208 80 8 H 1S 0.13366 -0.07808 0.17632 -0.18055 0.13351 81 2S 0.04137 -0.03824 0.14029 -0.16175 0.04163 82 9 C 1S -0.04081 0.00924 0.08070 -0.00788 0.00600 83 2S 0.07664 -0.01777 -0.16696 0.01258 0.02459 84 2PX -0.01777 0.12907 -0.00686 -0.09009 -0.04092 85 2PY 0.16696 0.00685 -0.31473 -0.03306 0.14155 86 2PZ 0.01258 -0.09008 0.03306 0.13321 0.05997 87 3S 0.02459 -0.04093 -0.14155 0.05997 -0.04583 88 3PX -0.00020 0.08109 -0.00498 -0.05314 -0.01910 89 3PY 0.01855 0.01242 -0.09247 -0.01518 -0.00965 90 3PZ 0.01271 -0.05610 0.03581 0.09229 0.03186 91 4XX -0.00781 -0.00201 0.01367 0.00098 -0.00488 92 4YY 0.01141 0.00099 -0.00782 0.00092 0.01060 93 4ZZ -0.00754 0.00293 0.00958 -0.00499 -0.00772 94 4XY -0.00065 0.01146 -0.00390 -0.00385 -0.00661 95 4XZ -0.00248 -0.00059 0.00379 0.00047 -0.00299 96 4YZ -0.00202 -0.00374 0.00001 0.01406 -0.00433 97 10 H 1S -0.03525 0.00840 0.04328 0.00096 -0.06632 98 2S -0.03698 0.01890 0.06454 0.01498 -0.05822 99 11 H 1S 0.00384 0.00336 -0.01101 -0.00448 0.02331 100 2S 0.00689 -0.00209 -0.02256 0.00459 0.03274 101 12 H 1S -0.00899 0.01795 -0.01646 -0.00627 -0.02902 102 2S -0.00762 0.02733 -0.02412 -0.01808 -0.03499 103 13 O 1S -0.00657 -0.02957 -0.00747 -0.01988 0.03773 104 2S 0.00976 0.06723 0.02760 0.04698 -0.09440 105 2PX -0.12526 -0.19764 -0.10870 -0.17305 -0.04539 106 2PY -0.05488 -0.10392 -0.03232 -0.06317 -0.07615 107 2PZ -0.05563 -0.16619 -0.05817 -0.05816 -0.06979 108 3S -0.02381 0.05826 -0.03695 0.03633 -0.14984 109 3PX -0.06396 -0.11812 -0.05899 -0.08389 -0.00999 110 3PY -0.04186 -0.07241 -0.02646 -0.04919 -0.05566 111 3PZ -0.02389 -0.07681 -0.03419 -0.04761 -0.04446 112 4XX 0.00658 -0.00401 0.00789 0.00716 0.00724 113 4YY 0.00143 0.00470 0.00068 0.00339 0.00313 114 4ZZ -0.00032 0.00068 0.00442 -0.00856 0.00194 115 4XY 0.00919 0.01025 -0.00304 0.00954 0.00533 116 4XZ 0.00755 0.00455 0.00331 -0.00248 0.00496 117 4YZ 0.00452 0.00984 -0.00318 0.00084 0.00403 118 14 C 1S 0.00522 0.00902 -0.00940 0.00238 0.00618 119 2S -0.01468 -0.02253 0.02967 -0.00500 -0.00902 120 2PX 0.02881 0.02614 -0.01726 0.02083 0.04398 121 2PY -0.00307 -0.04068 -0.01888 -0.03272 0.02061 122 2PZ 0.02032 0.02478 -0.01723 0.00548 0.03755 123 3S -0.00962 -0.04210 0.04817 -0.00158 0.00756 124 3PX 0.01564 0.00581 -0.01455 0.02156 0.02344 125 3PY -0.00329 -0.03891 -0.00025 -0.02527 0.00818 126 3PZ 0.01411 0.01844 -0.01564 0.00148 0.01147 127 4XX 0.00360 0.00788 0.00167 0.00539 0.00042 128 4YY -0.00454 -0.00922 -0.00476 -0.00653 -0.00439 129 4ZZ 0.00142 0.00420 0.00198 0.00278 0.00314 130 4XY -0.00200 -0.00095 0.00091 -0.00317 -0.00073 131 4XZ 0.00017 0.00308 -0.00001 0.00223 -0.00205 132 4YZ 0.00002 -0.00285 0.00220 0.00166 -0.00096 133 15 H 1S 0.01248 0.02114 0.00567 0.01095 0.01148 134 2S 0.01245 0.04377 -0.00609 -0.00414 -0.00136 135 16 H 1S 0.00536 0.00924 0.00498 0.00846 0.01995 136 2S 0.00091 0.01377 -0.00198 0.00896 0.01802 137 17 O 1S 0.00454 0.00808 -0.00181 0.00528 -0.02385 138 2S -0.01450 -0.02110 0.01649 -0.00810 0.04848 139 2PX 0.01878 -0.04391 -0.03805 0.02781 0.02669 140 2PY -0.05430 -0.02894 0.05634 -0.00891 -0.13062 141 2PZ 0.00309 0.03381 -0.04375 -0.05356 -0.00367 142 3S -0.00024 -0.04439 -0.02534 -0.04286 0.09187 143 3PX 0.01352 -0.03740 -0.02238 0.03336 0.01921 144 3PY -0.03636 -0.02569 0.04027 -0.00694 -0.08466 145 3PZ 0.00015 0.03648 -0.03508 -0.05141 -0.00859 146 4XX -0.00032 -0.00183 0.00342 0.00421 0.00007 147 4YY -0.00221 -0.00110 0.00261 0.00180 -0.00720 148 4ZZ -0.00131 0.00247 0.00260 -0.00101 -0.00216 149 4XY -0.00186 -0.00228 0.00561 0.00040 0.00025 150 4XZ 0.00018 0.00060 -0.00110 0.00044 -0.00010 151 4YZ -0.00175 -0.00163 0.00373 -0.00009 -0.00036 152 18 C 1S 0.00530 -0.00767 0.00347 0.00189 0.00796 153 2S -0.00872 0.02177 -0.00703 -0.00371 -0.01998 154 2PX -0.01963 0.02853 -0.01209 -0.01223 -0.04015 155 2PY -0.00339 0.00154 -0.00467 0.00528 -0.00868 156 2PZ 0.00879 -0.00615 0.00910 -0.00879 0.02998 157 3S -0.02926 0.02927 -0.02634 -0.02021 -0.03592 158 3PX -0.01556 0.00537 -0.00806 -0.01457 -0.02395 159 3PY -0.00582 0.02111 -0.00950 -0.00533 -0.01971 160 3PZ 0.00553 -0.00129 0.01046 -0.01494 0.01136 161 4XX 0.00210 -0.00798 0.00209 0.00620 0.00526 162 4YY -0.00032 0.00331 -0.00077 -0.00229 -0.00183 163 4ZZ -0.00091 0.00472 -0.00113 -0.00328 -0.00262 164 4XY -0.00076 0.00078 -0.00055 -0.00024 -0.00148 165 4XZ -0.00167 0.00244 -0.00079 -0.00104 -0.00188 166 4YZ 0.00038 0.00058 -0.00038 -0.00108 0.00097 167 19 H 1S 0.01281 -0.02882 0.01030 0.01918 0.03016 168 2S 0.01772 -0.06542 0.01897 0.04301 0.04597 169 20 H 1S -0.01073 0.02107 -0.00838 -0.00766 -0.03138 170 2S -0.00494 0.01983 0.00004 -0.02340 -0.02350 171 21 C 1S 0.00216 -0.00951 0.00004 0.00802 0.00836 172 2S -0.00502 0.01924 -0.00009 -0.01750 -0.01224 173 2PX -0.00572 0.02347 0.00268 -0.01990 -0.02107 174 2PY -0.00241 0.00793 0.00006 -0.00646 -0.00865 175 2PZ -0.00295 0.01053 -0.00059 -0.01228 -0.01815 176 3S -0.00578 0.07122 -0.00957 -0.05797 -0.02963 177 3PX 0.00007 0.00992 0.00051 -0.00390 -0.00380 178 3PY -0.00046 0.00241 0.00512 0.00428 -0.00863 179 3PZ -0.00199 0.01338 0.00238 -0.01364 -0.01112 180 4XX 0.00014 -0.00216 0.00130 0.00081 0.00005 181 4YY -0.00002 0.00135 -0.00089 -0.00064 0.00021 182 4ZZ 0.00057 0.00004 -0.00029 0.00026 0.00039 183 4XY -0.00017 -0.00014 -0.00033 0.00055 -0.00078 184 4XZ -0.00035 0.00177 0.00015 -0.00112 -0.00156 185 4YZ 0.00007 -0.00057 0.00098 0.00037 0.00092 186 22 H 1S 0.00135 -0.00121 0.00116 0.00332 0.00825 187 2S 0.00495 -0.01094 0.00425 0.01178 0.01209 188 23 H 1S -0.00034 -0.00832 0.00071 0.00548 0.00218 189 2S 0.00036 -0.02880 0.00598 0.02658 0.00806 71 72 73 74 75 71 3PX 0.09924 72 3PY -0.02677 0.05250 73 3PZ -0.05850 0.02394 0.10079 74 4XX 0.00275 0.00199 0.00430 0.00279 75 4YY -0.00037 -0.00113 -0.00160 -0.00096 0.00119 76 4ZZ -0.00050 0.00154 -0.00197 -0.00042 -0.00014 77 4XY 0.00055 0.00185 0.00405 0.00081 -0.00014 78 4XZ 0.00146 0.00078 -0.00122 0.00014 -0.00062 79 4YZ 0.00454 -0.00124 0.00071 0.00048 -0.00009 80 8 H 1S -0.02567 0.03567 -0.06277 -0.00942 0.00045 81 2S 0.00207 0.02043 -0.06026 -0.00736 0.00035 82 9 C 1S 0.00182 0.00012 -0.00300 0.00329 -0.00641 83 2S -0.00020 -0.01855 0.01271 -0.00781 0.01141 84 2PX 0.08109 -0.01242 -0.05610 -0.00201 0.00100 85 2PY 0.00498 -0.09247 -0.03581 -0.01367 0.00782 86 2PZ -0.05314 0.01518 0.09229 0.00098 0.00092 87 3S -0.01910 0.00965 0.03186 -0.00488 0.01060 88 3PX 0.04217 -0.01204 -0.04337 -0.00069 -0.00162 89 3PY 0.01204 -0.01466 -0.01645 -0.00402 0.00310 90 3PZ -0.04337 0.01645 0.05674 0.00242 -0.00113 91 4XX -0.00069 0.00402 0.00242 0.00059 -0.00025 92 4YY -0.00162 -0.00310 -0.00113 -0.00025 -0.00004 93 4ZZ 0.00303 0.00162 -0.00286 0.00017 -0.00032 94 4XY 0.00625 -0.00141 -0.00413 0.00019 -0.00013 95 4XZ 0.00036 0.00216 0.00161 -0.00001 0.00021 96 4YZ -0.00432 0.00326 0.00708 0.00058 -0.00017 97 10 H 1S 0.00323 0.02772 0.00000 0.00324 0.00005 98 2S 0.00223 0.02804 0.00225 0.00471 -0.00317 99 11 H 1S 0.00206 -0.01139 -0.00384 -0.00033 0.00016 100 2S -0.00229 -0.01531 0.00129 0.00011 -0.00005 101 12 H 1S 0.01764 0.00558 -0.00599 -0.00001 0.00151 102 2S 0.02259 0.00384 -0.01396 -0.00159 0.00242 103 13 O 1S 0.00344 -0.01121 0.01010 -0.00436 0.00165 104 2S -0.01231 0.02298 -0.02344 0.01092 -0.00372 105 2PX -0.03578 -0.01926 -0.03987 0.00560 0.00747 106 2PY 0.00341 0.05266 -0.00719 -0.01354 0.01637 107 2PZ -0.07742 -0.02170 -0.02659 -0.03015 0.00675 108 3S -0.01354 0.01537 -0.03901 0.00897 -0.00006 109 3PX -0.02204 -0.00571 -0.01124 0.00600 0.00425 110 3PY 0.00329 0.03276 -0.00738 -0.00914 0.01091 111 3PZ -0.03509 -0.01627 -0.02793 -0.02100 0.00439 112 4XX -0.00372 0.00308 0.00427 -0.00034 -0.00010 113 4YY -0.00003 -0.00292 0.00117 0.00077 -0.00086 114 4ZZ 0.00278 0.00059 -0.00304 -0.00006 0.00013 115 4XY 0.00164 -0.00190 0.00202 -0.00025 -0.00031 116 4XZ 0.00095 0.00050 -0.00222 0.00021 -0.00013 117 4YZ 0.00479 -0.00125 -0.00036 0.00101 -0.00016 118 14 C 1S 0.00602 -0.00629 0.00012 -0.00032 0.00082 119 2S -0.01121 0.01390 0.00468 0.00102 -0.00209 120 2PX 0.01724 0.00109 0.00866 -0.00420 0.00342 121 2PY -0.03478 -0.03131 -0.02148 -0.00030 -0.00261 122 2PZ 0.01851 0.00237 -0.00071 -0.00233 0.00273 123 3S -0.01702 0.02187 0.01468 -0.00034 -0.00151 124 3PX -0.00030 0.00127 0.01087 0.00021 0.00139 125 3PY -0.01617 -0.00246 -0.00596 -0.00235 0.00091 126 3PZ 0.00867 -0.00384 -0.00494 -0.00322 0.00139 127 4XX 0.00289 -0.00021 0.00131 -0.00059 -0.00009 128 4YY -0.00399 -0.00207 -0.00334 -0.00021 0.00014 129 4ZZ 0.00186 0.00166 0.00197 0.00099 -0.00010 130 4XY 0.00349 0.00248 0.00092 0.00005 0.00051 131 4XZ 0.00017 -0.00032 0.00070 0.00062 -0.00029 132 4YZ -0.00043 0.00270 0.00220 -0.00094 0.00046 133 15 H 1S 0.01121 0.00269 0.00343 -0.00349 0.00060 134 2S 0.02450 -0.00762 -0.01213 -0.00589 0.00093 135 16 H 1S 0.00693 0.00933 0.00675 0.00218 0.00015 136 2S 0.01034 0.00665 0.00670 0.00550 0.00001 137 17 O 1S 0.00216 0.00898 -0.00232 0.00007 -0.00111 138 2S -0.00465 -0.01491 0.00973 0.00015 0.00170 139 2PX -0.04461 -0.00745 0.00523 0.00250 -0.00338 140 2PY 0.01569 0.07115 0.02546 -0.00132 0.00516 141 2PZ 0.03685 -0.03162 -0.04261 -0.00205 -0.00175 142 3S -0.01379 -0.04135 -0.00881 -0.00294 0.00284 143 3PX -0.03753 -0.00245 0.01195 0.00159 -0.00176 144 3PY 0.00729 0.04877 0.01786 -0.00135 0.00394 145 3PZ 0.03394 -0.02525 -0.03891 -0.00189 -0.00074 146 4XX -0.00093 0.00159 0.00276 -0.00004 0.00013 147 4YY -0.00001 0.00370 0.00215 0.00015 0.00004 148 4ZZ 0.00108 0.00114 -0.00116 0.00026 -0.00013 149 4XY -0.00241 0.00102 -0.00007 0.00037 -0.00043 150 4XZ 0.00045 0.00055 0.00065 -0.00004 0.00025 151 4YZ -0.00043 0.00044 -0.00009 0.00011 -0.00024 152 18 C 1S -0.00606 0.00510 0.00170 -0.00112 0.00020 153 2S 0.00665 -0.00814 -0.01192 0.00193 -0.00096 154 2PX 0.00955 -0.02404 -0.02449 0.00476 -0.00147 155 2PY -0.00322 -0.00416 0.00399 0.00028 -0.00045 156 2PZ -0.00131 0.01474 -0.00553 -0.00072 -0.00008 157 3S 0.01618 -0.01482 -0.02300 0.00006 -0.00008 158 3PX 0.00211 -0.01033 -0.01401 0.00132 0.00013 159 3PY 0.01008 -0.00401 -0.00758 -0.00019 -0.00015 160 3PZ -0.00054 0.00729 -0.00851 -0.00203 0.00025 161 4XX -0.00449 0.00260 0.00461 0.00011 -0.00009 162 4YY 0.00226 -0.00016 -0.00180 -0.00009 0.00008 163 4ZZ 0.00249 -0.00241 -0.00212 -0.00014 0.00002 164 4XY 0.00010 -0.00074 -0.00069 0.00014 0.00000 165 4XZ 0.00151 -0.00140 -0.00122 0.00015 -0.00006 166 4YZ 0.00039 0.00053 -0.00069 -0.00011 0.00005 167 19 H 1S -0.01474 0.01888 0.01982 -0.00147 0.00012 168 2S -0.03531 0.02790 0.03930 -0.00035 0.00015 169 20 H 1S 0.00870 -0.01768 -0.00736 0.00062 -0.00027 170 2S 0.01017 -0.01765 -0.01194 -0.00146 0.00033 171 21 C 1S -0.00684 0.00003 0.00723 -0.00010 0.00000 172 2S 0.01836 -0.00215 -0.01045 0.00008 0.00020 173 2PX 0.02169 0.00438 -0.01415 0.00053 -0.00044 174 2PY 0.00265 0.00229 -0.01072 0.00021 0.00038 175 2PZ 0.01077 -0.00639 -0.00845 -0.00045 0.00045 176 3S 0.04830 -0.01516 -0.04243 -0.00159 -0.00019 177 3PX 0.00683 0.00112 -0.00411 0.00057 -0.00071 178 3PY -0.00202 0.00688 -0.00097 0.00036 0.00028 179 3PZ 0.00969 -0.00377 -0.00876 -0.00028 0.00005 180 4XX -0.00079 -0.00005 0.00097 -0.00007 0.00008 181 4YY 0.00064 -0.00069 -0.00082 0.00003 -0.00002 182 4ZZ -0.00053 0.00089 0.00009 -0.00001 -0.00004 183 4XY -0.00059 -0.00063 -0.00012 0.00012 -0.00003 184 4XZ 0.00110 0.00030 -0.00111 0.00002 -0.00004 185 4YZ -0.00035 0.00092 0.00029 0.00003 -0.00003 186 22 H 1S -0.00183 0.00614 0.00324 0.00039 -0.00047 187 2S -0.01152 0.01207 0.00808 0.00064 -0.00062 188 23 H 1S -0.00535 -0.00646 0.00554 -0.00016 0.00037 189 2S -0.02056 -0.00280 0.01913 0.00090 0.00022 76 77 78 79 80 76 4ZZ 0.00147 77 4XY -0.00047 0.00154 78 4XZ 0.00038 0.00033 0.00159 79 4YZ 0.00011 0.00059 0.00003 0.00176 80 8 H 1S 0.00454 -0.00712 0.00423 -0.01373 0.21633 81 2S 0.00606 -0.00609 0.00365 -0.01066 0.15744 82 9 C 1S 0.00325 -0.00022 0.00109 -0.00101 0.01630 83 2S -0.00754 0.00065 -0.00248 0.00202 -0.03525 84 2PX 0.00293 -0.01146 -0.00059 0.00374 0.00840 85 2PY -0.00958 -0.00390 -0.00379 0.00002 -0.04329 86 2PZ -0.00499 0.00385 0.00047 -0.01406 0.00096 87 3S -0.00772 0.00661 -0.00299 0.00433 -0.06632 88 3PX 0.00303 -0.00625 0.00036 0.00432 0.00323 89 3PY -0.00162 -0.00141 -0.00216 0.00326 -0.02773 90 3PZ -0.00286 0.00413 0.00161 -0.00708 0.00000 91 4XX 0.00017 -0.00019 -0.00001 -0.00058 0.00324 92 4YY -0.00032 0.00013 0.00021 0.00017 0.00005 93 4ZZ 0.00076 0.00001 0.00019 0.00013 0.00233 94 4XY -0.00001 0.00023 0.00044 0.00050 -0.00237 95 4XZ 0.00019 -0.00044 0.00001 -0.00002 0.00088 96 4YZ -0.00013 0.00050 0.00002 0.00065 -0.00684 97 10 H 1S 0.00233 0.00237 0.00088 0.00684 -0.00956 98 2S 0.00400 0.00047 0.00150 0.00678 -0.00982 99 11 H 1S -0.00012 -0.00120 -0.00046 0.00071 -0.00262 100 2S -0.00055 -0.00164 -0.00139 0.00148 -0.01115 101 12 H 1S -0.00082 -0.00164 -0.00037 0.00202 -0.01031 102 2S -0.00073 -0.00011 0.00076 0.00161 -0.00799 103 13 O 1S 0.00024 -0.00515 -0.00435 -0.00352 0.01381 104 2S -0.00008 0.01186 0.01007 0.00774 -0.02885 105 2PX -0.00924 -0.00783 -0.02252 -0.01170 0.01242 106 2PY -0.00241 0.01148 -0.01251 0.00870 -0.01632 107 2PZ 0.02321 -0.01349 0.00380 0.00181 0.04484 108 3S -0.00057 0.01638 0.00819 0.01328 -0.06874 109 3PX -0.00817 -0.00261 -0.01441 -0.00719 0.00101 110 3PY -0.00132 0.00651 -0.00879 0.00521 -0.00949 111 3PZ 0.01601 -0.00815 0.00437 0.00276 0.03316 112 4XX 0.00021 0.00022 0.00032 -0.00006 0.00318 113 4YY 0.00009 -0.00087 0.00061 -0.00071 0.00071 114 4ZZ -0.00010 -0.00010 -0.00032 -0.00031 0.00465 115 4XY 0.00011 0.00019 0.00098 0.00048 -0.00297 116 4XZ -0.00025 0.00023 0.00046 -0.00017 0.00406 117 4YZ -0.00104 0.00036 -0.00015 0.00006 -0.00290 118 14 C 1S -0.00093 0.00159 -0.00004 0.00151 -0.00723 119 2S 0.00192 -0.00368 0.00077 -0.00355 0.01939 120 2PX -0.00300 0.00479 -0.00315 0.00422 -0.02077 121 2PY 0.00348 -0.00902 0.00029 -0.00626 0.02874 122 2PZ -0.00311 0.00487 -0.00270 0.00266 -0.01796 123 3S 0.00126 -0.00332 -0.00080 -0.00459 0.02893 124 3PX -0.00313 0.00287 -0.00135 0.00122 -0.01523 125 3PY 0.00143 -0.00429 -0.00160 -0.00304 0.02202 126 3PZ 0.00066 0.00142 0.00099 0.00192 -0.00650 127 4XX 0.00052 -0.00017 0.00070 0.00026 -0.00053 128 4YY 0.00041 -0.00003 -0.00016 0.00007 0.00076 129 4ZZ -0.00098 0.00033 -0.00039 -0.00017 -0.00173 130 4XY -0.00054 0.00035 -0.00068 -0.00001 -0.00022 131 4XZ -0.00015 -0.00024 0.00037 -0.00021 -0.00060 132 4YZ 0.00030 0.00017 0.00005 0.00036 0.00069 133 15 H 1S 0.00141 -0.00014 0.00067 0.00148 -0.00065 134 2S 0.00390 -0.00059 0.00223 0.00346 -0.00188 135 16 H 1S -0.00331 0.00176 -0.00214 -0.00066 -0.00698 136 2S -0.00594 0.00294 -0.00406 -0.00034 -0.01670 137 17 O 1S -0.00031 0.00022 0.00016 0.00026 -0.00265 138 2S 0.00077 -0.00028 -0.00043 -0.00053 0.00783 139 2PX -0.00249 0.00686 -0.00002 0.00517 -0.02604 140 2PY 0.00015 -0.00421 -0.00111 -0.00299 0.02163 141 2PZ 0.00387 0.00376 0.00223 0.00258 -0.00718 142 3S 0.00111 -0.00040 -0.00183 -0.00035 0.01278 143 3PX -0.00200 0.00463 0.00014 0.00255 -0.01794 144 3PY 0.00012 -0.00255 -0.00088 -0.00214 0.01683 145 3PZ 0.00315 0.00118 0.00126 0.00244 -0.00377 146 4XX -0.00003 0.00036 0.00005 -0.00015 -0.00001 147 4YY 0.00000 -0.00042 0.00011 -0.00028 0.00069 148 4ZZ 0.00003 0.00010 -0.00011 0.00038 -0.00050 149 4XY 0.00018 0.00034 0.00009 0.00021 0.00081 150 4XZ -0.00013 -0.00002 -0.00009 0.00022 -0.00096 151 4YZ 0.00030 0.00028 0.00013 -0.00003 0.00078 152 18 C 1S -0.00020 0.00013 -0.00002 -0.00081 0.00473 153 2S -0.00010 -0.00022 0.00014 0.00141 -0.01028 154 2PX -0.00069 -0.00048 -0.00043 0.00193 -0.01448 155 2PY -0.00045 0.00023 0.00014 -0.00024 -0.00276 156 2PZ 0.00035 -0.00059 -0.00087 -0.00061 0.00624 157 3S 0.00187 -0.00202 -0.00168 0.00454 -0.02357 158 3PX -0.00029 -0.00018 -0.00055 0.00043 -0.00425 159 3PY 0.00027 0.00059 0.00079 0.00078 -0.00589 160 3PZ 0.00152 -0.00083 0.00064 -0.00013 0.01183 161 4XX -0.00007 -0.00009 -0.00039 -0.00010 -0.00021 162 4YY 0.00007 -0.00004 0.00014 0.00009 0.00006 163 4ZZ 0.00009 0.00011 0.00034 0.00001 0.00055 164 4XY -0.00006 -0.00003 -0.00001 0.00008 -0.00055 165 4XZ 0.00003 0.00000 -0.00002 0.00013 -0.00099 166 4YZ 0.00000 -0.00003 0.00004 0.00001 0.00022 167 19 H 1S 0.00003 -0.00014 -0.00094 -0.00095 0.00413 168 2S -0.00124 0.00024 -0.00234 -0.00230 0.00470 169 20 H 1S 0.00005 0.00054 0.00135 0.00052 -0.00289 170 2S 0.00086 0.00068 0.00275 -0.00084 0.01297 171 21 C 1S -0.00047 0.00011 -0.00025 -0.00021 -0.00066 172 2S 0.00086 -0.00063 0.00036 0.00043 0.00220 173 2PX 0.00098 -0.00102 0.00023 0.00102 0.00079 174 2PY -0.00006 0.00043 0.00046 0.00042 -0.00164 175 2PZ 0.00082 0.00013 0.00011 0.00011 0.00356 176 3S 0.00257 -0.00072 0.00285 0.00142 0.00824 177 3PX 0.00045 -0.00025 0.00032 0.00083 -0.00195 178 3PY -0.00045 0.00112 0.00107 -0.00020 -0.00038 179 3PZ 0.00081 -0.00014 0.00056 0.00043 0.00389 180 4XX -0.00008 0.00034 0.00009 -0.00039 0.00136 181 4YY 0.00002 -0.00013 -0.00005 0.00016 -0.00062 182 4ZZ 0.00005 -0.00023 -0.00006 0.00020 -0.00044 183 4XY -0.00005 0.00006 -0.00001 -0.00001 -0.00035 184 4XZ 0.00008 -0.00009 0.00001 0.00009 -0.00006 185 4YZ -0.00002 0.00005 0.00000 -0.00009 0.00025 186 22 H 1S 0.00004 -0.00090 -0.00026 0.00061 -0.00246 187 2S -0.00006 -0.00122 -0.00055 0.00115 -0.00399 188 23 H 1S -0.00038 0.00126 0.00027 -0.00132 0.00313 189 2S -0.00168 0.00296 0.00026 -0.00265 0.00106 81 82 83 84 85 81 2S 0.13906 82 9 C 1S 0.01925 2.05292 83 2S -0.03698 -0.06290 0.33277 84 2PX 0.01890 0.01238 -0.01754 0.34116 85 2PY -0.06454 -0.00423 0.01232 0.03571 0.42500 86 2PZ 0.01498 0.01362 -0.02547 -0.01990 0.02820 87 3S -0.05822 -0.17954 0.27787 -0.09327 -0.01089 88 3PX 0.00223 0.02124 -0.04159 0.15701 0.03006 89 3PY -0.02804 -0.00798 0.00541 0.04403 0.11395 90 3PZ 0.00225 -0.00010 -0.01561 -0.07157 -0.01127 91 4XX 0.00471 -0.01258 -0.01104 0.01124 -0.00836 92 4YY -0.00317 -0.01770 0.00064 -0.00662 0.01082 93 4ZZ 0.00400 -0.01407 -0.00733 -0.00189 -0.01043 94 4XY -0.00047 -0.00104 0.00202 -0.00502 0.00152 95 4XZ 0.00150 -0.00350 0.00833 0.01125 -0.00894 96 4YZ -0.00678 -0.00392 0.00805 -0.01150 -0.00858 97 10 H 1S -0.00982 -0.06744 0.13366 -0.07808 -0.17632 98 2S -0.01313 -0.01790 0.04137 -0.03824 -0.14029 99 11 H 1S -0.00566 0.00461 -0.00899 0.01795 0.01646 100 2S -0.01704 0.00460 -0.00762 0.02733 0.02411 101 12 H 1S -0.00559 -0.00219 0.00384 0.00336 0.01101 102 2S 0.00026 -0.00386 0.00689 -0.00209 0.02256 103 13 O 1S 0.01476 -0.00129 0.00454 0.00808 0.00181 104 2S -0.02983 0.00616 -0.01450 -0.02110 -0.01649 105 2PX 0.01397 -0.00824 0.01878 -0.04391 0.03805 106 2PY -0.02132 -0.02280 0.05430 0.02894 0.05633 107 2PZ 0.07871 -0.00060 0.00309 0.03381 0.04375 108 3S -0.05967 -0.00637 -0.00024 -0.04438 0.02534 109 3PX -0.00490 -0.00565 0.01352 -0.03740 0.02238 110 3PY -0.01042 -0.01371 0.03636 0.02569 0.04026 111 3PZ 0.05538 0.00024 0.00015 0.03648 0.03508 112 4XX 0.00069 0.00048 -0.00032 -0.00183 -0.00342 113 4YY 0.00184 0.00139 -0.00221 -0.00111 -0.00261 114 4ZZ 0.00372 0.00109 -0.00131 0.00247 -0.00260 115 4XY -0.00316 -0.00089 0.00186 0.00228 0.00561 116 4XZ 0.00183 -0.00004 0.00018 0.00060 0.00110 117 4YZ -0.00411 -0.00074 0.00175 0.00163 0.00373 118 14 C 1S -0.00748 -0.00280 0.00522 0.00902 0.00940 119 2S 0.02080 0.00541 -0.01468 -0.02253 -0.02967 120 2PX -0.03120 -0.01126 0.02881 0.02614 0.01726 121 2PY 0.03026 -0.00124 0.00307 0.04068 -0.01889 122 2PZ -0.03160 -0.00851 0.02032 0.02478 0.01723 123 3S 0.02493 0.00876 -0.00962 -0.04210 -0.04817 124 3PX -0.02172 -0.00884 0.01564 0.00581 0.01455 125 3PY 0.01994 -0.00102 0.00329 0.03891 -0.00025 126 3PZ -0.00841 -0.00682 0.01411 0.01844 0.01564 127 4XX 0.00085 -0.00146 0.00360 0.00788 -0.00167 128 4YY 0.00135 0.00204 -0.00454 -0.00922 0.00476 129 4ZZ -0.00332 -0.00085 0.00142 0.00420 -0.00198 130 4XY -0.00055 -0.00085 0.00200 0.00095 0.00091 131 4XZ 0.00027 0.00004 0.00017 0.00308 0.00001 132 4YZ 0.00090 -0.00005 -0.00002 0.00285 0.00220 133 15 H 1S 0.00024 -0.00470 0.01248 0.02114 -0.00567 134 2S 0.00474 -0.00407 0.01245 0.04377 0.00609 135 16 H 1S -0.01629 -0.00289 0.00536 0.00924 -0.00498 136 2S -0.02750 -0.00162 0.00091 0.01377 0.00198 137 17 O 1S -0.00168 0.00456 -0.00657 -0.02956 0.00747 138 2S 0.00592 -0.00848 0.00976 0.06723 -0.02760 139 2PX -0.04529 0.05723 -0.12526 -0.19764 0.10871 140 2PY 0.04583 -0.02709 0.05489 0.10393 -0.03233 141 2PZ -0.00171 0.03017 -0.05563 -0.16618 0.05817 142 3S 0.00236 0.01614 -0.02381 0.05826 0.03694 143 3PX -0.02952 0.02631 -0.06396 -0.11812 0.05899 144 3PY 0.03206 -0.02049 0.04186 0.07241 -0.02647 145 3PZ 0.00111 0.01369 -0.02389 -0.07680 0.03419 146 4XX 0.00043 -0.00410 0.00658 -0.00401 -0.00789 147 4YY 0.00214 -0.00145 0.00143 0.00470 -0.00068 148 4ZZ -0.00118 -0.00049 -0.00032 0.00068 -0.00442 149 4XY -0.00029 0.00464 -0.00919 -0.01025 -0.00304 150 4XZ -0.00121 -0.00463 0.00755 0.00455 -0.00331 151 4YZ 0.00077 0.00250 -0.00452 -0.00984 -0.00318 152 18 C 1S 0.00063 -0.00147 0.00216 -0.00951 -0.00004 153 2S -0.00562 0.00288 -0.00502 0.01924 0.00009 154 2PX -0.00183 0.00345 -0.00572 0.02347 -0.00268 155 2PY 0.00414 -0.00187 0.00241 -0.00794 0.00006 156 2PZ -0.01446 0.00258 -0.00295 0.01053 0.00059 157 3S -0.01602 0.00538 -0.00578 0.07122 0.00956 158 3PX 0.00306 0.00029 0.00007 0.00992 -0.00051 159 3PY 0.00169 -0.00111 0.00046 -0.00241 0.00512 160 3PZ 0.00291 0.00191 -0.00199 0.01338 -0.00238 161 4XX -0.00285 -0.00015 0.00014 -0.00216 -0.00130 162 4YY 0.00052 -0.00001 -0.00002 0.00135 0.00089 163 4ZZ 0.00287 -0.00027 0.00057 0.00004 0.00029 164 4XY -0.00005 0.00001 0.00017 0.00014 -0.00033 165 4XZ -0.00005 0.00024 -0.00035 0.00177 -0.00015 166 4YZ -0.00053 0.00004 -0.00007 0.00057 0.00098 167 19 H 1S -0.01031 -0.00012 -0.00034 -0.00832 -0.00071 168 2S -0.01672 -0.00080 0.00036 -0.02881 -0.00598 169 20 H 1S 0.01711 -0.00115 0.00135 -0.00121 -0.00116 170 2S 0.03372 -0.00294 0.00495 -0.01094 -0.00425 171 21 C 1S -0.00224 -0.00282 0.00530 -0.00767 -0.00347 172 2S 0.00626 0.00429 -0.00872 0.02177 0.00703 173 2PX 0.00144 0.00906 -0.01963 0.02853 0.01209 174 2PY -0.00417 -0.00138 0.00339 -0.00154 -0.00467 175 2PZ 0.01261 -0.00461 0.00879 -0.00615 -0.00910 176 3S 0.02064 0.01480 -0.02926 0.02927 0.02634 177 3PX -0.00358 0.00891 -0.01556 0.00537 0.00806 178 3PY -0.00127 -0.00357 0.00582 -0.02111 -0.00950 179 3PZ 0.00845 -0.00379 0.00553 -0.00129 -0.01046 180 4XX 0.00241 -0.00134 0.00210 -0.00798 -0.00209 181 4YY -0.00078 0.00011 -0.00032 0.00331 0.00077 182 4ZZ -0.00158 0.00044 -0.00091 0.00472 0.00113 183 4XY 0.00002 -0.00041 0.00076 -0.00078 -0.00055 184 4XZ -0.00012 0.00074 -0.00167 0.00244 0.00079 185 4YZ -0.00043 0.00007 -0.00038 -0.00058 -0.00038 186 22 H 1S -0.00974 0.00560 -0.01072 0.02107 0.00838 187 2S -0.01735 0.00225 -0.00494 0.01983 -0.00004 188 23 H 1S 0.01018 -0.00662 0.01281 -0.02882 -0.01030 189 2S 0.00771 -0.00856 0.01772 -0.06542 -0.01898 86 87 88 89 90 86 2PZ 0.38256 87 3S -0.01276 0.31736 88 3PX -0.07678 -0.06762 0.09924 89 3PY -0.02348 0.01008 0.02677 0.05250 90 3PZ 0.17698 0.01527 -0.05850 -0.02394 0.10079 91 4XX 0.01265 -0.00921 0.00275 -0.00199 0.00430 92 4YY -0.00663 0.00104 -0.00036 0.00113 -0.00160 93 4ZZ -0.00398 -0.00576 -0.00050 -0.00154 -0.00197 94 4XY -0.01122 0.00382 -0.00055 0.00185 -0.00405 95 4XZ 0.00314 0.00260 0.00146 -0.00078 -0.00122 96 4YZ -0.00858 0.01208 -0.00454 -0.00124 -0.00071 97 10 H 1S -0.18055 0.13351 -0.02567 -0.03567 -0.06277 98 2S -0.16175 0.04162 0.00208 -0.02043 -0.06027 99 11 H 1S -0.00627 -0.02903 0.01764 -0.00558 -0.00599 100 2S -0.01808 -0.03499 0.02259 -0.00385 -0.01396 101 12 H 1S -0.00448 0.02331 0.00206 0.01139 -0.00384 102 2S 0.00459 0.03274 -0.00229 0.01531 0.00129 103 13 O 1S 0.00528 -0.02385 0.00216 -0.00898 -0.00232 104 2S -0.00810 0.04848 -0.00465 0.01491 0.00973 105 2PX 0.02781 0.02670 -0.04461 0.00745 0.00523 106 2PY 0.00892 0.13062 -0.01569 0.07115 -0.02546 107 2PZ -0.05356 -0.00367 0.03686 0.03162 -0.04261 108 3S -0.04286 0.09187 -0.01379 0.04135 -0.00882 109 3PX 0.03337 0.01921 -0.03753 0.00245 0.01195 110 3PY 0.00695 0.08467 -0.00729 0.04877 -0.01786 111 3PZ -0.05141 -0.00859 0.03394 0.02525 -0.03891 112 4XX 0.00421 0.00007 -0.00093 -0.00159 0.00276 113 4YY 0.00180 -0.00720 -0.00001 -0.00370 0.00215 114 4ZZ -0.00101 -0.00216 0.00108 -0.00114 -0.00116 115 4XY -0.00040 -0.00026 0.00241 0.00102 0.00007 116 4XZ 0.00044 -0.00010 0.00045 -0.00055 0.00065 117 4YZ 0.00009 0.00036 0.00043 0.00044 0.00009 118 14 C 1S 0.00238 0.00618 0.00602 0.00629 0.00012 119 2S -0.00500 -0.00902 -0.01121 -0.01390 0.00468 120 2PX 0.02083 0.04398 0.01724 -0.00109 0.00866 121 2PY 0.03272 -0.02061 0.03478 -0.03132 0.02148 122 2PZ 0.00548 0.03755 0.01851 -0.00237 -0.00071 123 3S -0.00158 0.00756 -0.01702 -0.02187 0.01468 124 3PX 0.02156 0.02344 -0.00030 -0.00127 0.01087 125 3PY 0.02527 -0.00818 0.01617 -0.00246 0.00596 126 3PZ 0.00148 0.01147 0.00867 0.00384 -0.00494 127 4XX 0.00539 0.00042 0.00289 0.00021 0.00131 128 4YY -0.00653 -0.00439 -0.00399 0.00207 -0.00334 129 4ZZ 0.00278 0.00314 0.00186 -0.00166 0.00197 130 4XY 0.00317 0.00073 -0.00349 0.00248 -0.00092 131 4XZ 0.00223 -0.00205 0.00017 0.00032 0.00070 132 4YZ -0.00166 0.00096 0.00043 0.00270 -0.00220 133 15 H 1S 0.01095 0.01148 0.01121 -0.00269 0.00344 134 2S -0.00414 -0.00136 0.02451 0.00761 -0.01213 135 16 H 1S 0.00846 0.01995 0.00693 -0.00933 0.00675 136 2S 0.00895 0.01802 0.01034 -0.00665 0.00670 137 17 O 1S -0.01988 0.03773 0.00344 0.01121 0.01010 138 2S 0.04698 -0.09440 -0.01231 -0.02298 -0.02344 139 2PX -0.17304 -0.04539 -0.03578 0.01926 -0.03987 140 2PY 0.06317 0.07615 -0.00340 0.05266 0.00719 141 2PZ -0.05815 -0.06978 -0.07742 0.02170 -0.02658 142 3S 0.03633 -0.14983 -0.01354 -0.01537 -0.03901 143 3PX -0.08389 -0.00999 -0.02204 0.00571 -0.01124 144 3PY 0.04919 0.05566 -0.00328 0.03275 0.00738 145 3PZ -0.04760 -0.04446 -0.03508 0.01627 -0.02793 146 4XX 0.00716 0.00724 -0.00372 -0.00308 0.00427 147 4YY 0.00339 0.00313 -0.00003 0.00292 0.00117 148 4ZZ -0.00856 0.00194 0.00278 -0.00059 -0.00304 149 4XY -0.00954 -0.00533 -0.00164 -0.00190 -0.00202 150 4XZ -0.00248 0.00496 0.00095 -0.00050 -0.00222 151 4YZ -0.00084 -0.00403 -0.00479 -0.00125 0.00037 152 18 C 1S 0.00802 0.00836 -0.00684 -0.00003 0.00723 153 2S -0.01750 -0.01224 0.01836 0.00215 -0.01045 154 2PX -0.01990 -0.02107 0.02169 -0.00438 -0.01415 155 2PY 0.00646 0.00865 -0.00265 0.00228 0.01072 156 2PZ -0.01228 -0.01815 0.01077 0.00639 -0.00845 157 3S -0.05797 -0.02963 0.04830 0.01516 -0.04243 158 3PX -0.00390 -0.00380 0.00683 -0.00112 -0.00411 159 3PY -0.00428 0.00863 0.00202 0.00688 0.00097 160 3PZ -0.01364 -0.01112 0.00969 0.00377 -0.00876 161 4XX 0.00081 0.00005 -0.00079 0.00005 0.00097 162 4YY -0.00064 0.00021 0.00064 0.00069 -0.00082 163 4ZZ 0.00026 0.00039 -0.00053 -0.00089 0.00009 164 4XY -0.00055 0.00078 0.00059 -0.00063 0.00012 165 4XZ -0.00112 -0.00156 0.00110 -0.00030 -0.00111 166 4YZ -0.00037 -0.00092 0.00035 0.00092 -0.00029 167 19 H 1S 0.00548 0.00219 -0.00535 0.00646 0.00554 168 2S 0.02658 0.00806 -0.02057 0.00280 0.01913 169 20 H 1S 0.00332 0.00825 -0.00183 -0.00614 0.00324 170 2S 0.01178 0.01209 -0.01152 -0.01207 0.00808 171 21 C 1S 0.00189 0.00796 -0.00606 -0.00510 0.00170 172 2S -0.00371 -0.01998 0.00665 0.00814 -0.01192 173 2PX -0.01223 -0.04015 0.00955 0.02404 -0.02449 174 2PY -0.00528 0.00868 0.00322 -0.00415 -0.00399 175 2PZ -0.00879 0.02998 -0.00131 -0.01474 -0.00553 176 3S -0.02021 -0.03592 0.01619 0.01482 -0.02300 177 3PX -0.01457 -0.02395 0.00211 0.01033 -0.01401 178 3PY 0.00533 0.01971 -0.01008 -0.00401 0.00758 179 3PZ -0.01494 0.01136 -0.00054 -0.00729 -0.00851 180 4XX 0.00620 0.00526 -0.00449 -0.00260 0.00461 181 4YY -0.00229 -0.00183 0.00226 0.00016 -0.00180 182 4ZZ -0.00328 -0.00262 0.00249 0.00241 -0.00212 183 4XY 0.00024 0.00147 -0.00010 -0.00074 0.00069 184 4XZ -0.00104 -0.00188 0.00151 0.00140 -0.00122 185 4YZ 0.00108 -0.00097 -0.00039 0.00053 0.00069 186 22 H 1S -0.00766 -0.03138 0.00870 0.01768 -0.00736 187 2S -0.02339 -0.02350 0.01017 0.01765 -0.01193 188 23 H 1S 0.01918 0.03016 -0.01474 -0.01888 0.01982 189 2S 0.04301 0.04597 -0.03531 -0.02790 0.03930 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00096 0.00119 93 4ZZ -0.00042 -0.00014 0.00147 94 4XY -0.00081 0.00014 0.00047 0.00154 95 4XZ 0.00014 -0.00062 0.00038 -0.00033 0.00159 96 4YZ -0.00048 0.00009 -0.00011 0.00059 -0.00003 97 10 H 1S -0.00942 0.00045 0.00454 0.00712 0.00423 98 2S -0.00736 0.00035 0.00606 0.00609 0.00365 99 11 H 1S -0.00001 0.00151 -0.00082 0.00164 -0.00037 100 2S -0.00159 0.00242 -0.00073 0.00011 0.00076 101 12 H 1S -0.00033 0.00016 -0.00012 0.00120 -0.00046 102 2S 0.00011 -0.00005 -0.00055 0.00164 -0.00139 103 13 O 1S 0.00007 -0.00111 -0.00031 -0.00022 0.00016 104 2S 0.00015 0.00170 0.00077 0.00028 -0.00043 105 2PX 0.00250 -0.00338 -0.00249 -0.00686 -0.00002 106 2PY 0.00132 -0.00516 -0.00015 -0.00421 0.00111 107 2PZ -0.00205 -0.00175 0.00387 -0.00376 0.00223 108 3S -0.00294 0.00284 0.00111 0.00040 -0.00183 109 3PX 0.00159 -0.00176 -0.00200 -0.00463 0.00014 110 3PY 0.00135 -0.00394 -0.00012 -0.00255 0.00088 111 3PZ -0.00189 -0.00074 0.00315 -0.00118 0.00126 112 4XX -0.00004 0.00013 -0.00003 -0.00036 0.00005 113 4YY 0.00015 0.00004 0.00000 0.00042 0.00011 114 4ZZ 0.00026 -0.00013 0.00003 -0.00010 -0.00011 115 4XY -0.00037 0.00043 -0.00018 0.00035 -0.00009 116 4XZ -0.00004 0.00025 -0.00013 0.00002 -0.00009 117 4YZ -0.00011 0.00024 -0.00030 0.00028 -0.00013 118 14 C 1S -0.00032 0.00082 -0.00093 -0.00159 -0.00004 119 2S 0.00102 -0.00209 0.00192 0.00368 0.00077 120 2PX -0.00420 0.00342 -0.00300 -0.00479 -0.00315 121 2PY 0.00030 0.00261 -0.00348 -0.00902 -0.00029 122 2PZ -0.00233 0.00273 -0.00311 -0.00487 -0.00270 123 3S -0.00034 -0.00151 0.00127 0.00332 -0.00080 124 3PX 0.00021 0.00139 -0.00313 -0.00287 -0.00135 125 3PY 0.00235 -0.00091 -0.00143 -0.00429 0.00160 126 3PZ -0.00322 0.00139 0.00066 -0.00142 0.00099 127 4XX -0.00059 -0.00009 0.00052 0.00017 0.00070 128 4YY -0.00021 0.00014 0.00041 0.00003 -0.00016 129 4ZZ 0.00099 -0.00010 -0.00098 -0.00033 -0.00039 130 4XY -0.00005 -0.00051 0.00054 0.00035 0.00068 131 4XZ 0.00062 -0.00029 -0.00015 0.00024 0.00037 132 4YZ 0.00094 -0.00046 -0.00030 0.00017 -0.00005 133 15 H 1S -0.00349 0.00060 0.00141 0.00014 0.00067 134 2S -0.00589 0.00093 0.00390 0.00059 0.00223 135 16 H 1S 0.00218 0.00015 -0.00331 -0.00176 -0.00214 136 2S 0.00550 0.00001 -0.00594 -0.00293 -0.00406 137 17 O 1S -0.00436 0.00165 0.00024 0.00515 -0.00435 138 2S 0.01092 -0.00372 -0.00008 -0.01186 0.01007 139 2PX 0.00560 0.00747 -0.00924 0.00783 -0.02252 140 2PY 0.01355 -0.01638 0.00241 0.01148 0.01251 141 2PZ -0.03015 0.00675 0.02321 0.01350 0.00380 142 3S 0.00897 -0.00006 -0.00057 -0.01638 0.00819 143 3PX 0.00600 0.00425 -0.00816 0.00261 -0.01441 144 3PY 0.00914 -0.01092 0.00132 0.00650 0.00879 145 3PZ -0.02100 0.00439 0.01601 0.00815 0.00437 146 4XX -0.00034 -0.00010 0.00021 -0.00022 0.00032 147 4YY 0.00077 -0.00086 0.00009 0.00087 0.00061 148 4ZZ -0.00006 0.00013 -0.00010 0.00010 -0.00032 149 4XY 0.00025 0.00031 -0.00011 0.00019 -0.00098 150 4XZ 0.00021 -0.00013 -0.00025 -0.00023 0.00046 151 4YZ -0.00101 0.00016 0.00104 0.00036 0.00015 152 18 C 1S -0.00010 0.00000 -0.00047 -0.00011 -0.00025 153 2S 0.00008 0.00020 0.00086 0.00063 0.00036 154 2PX 0.00053 -0.00044 0.00098 0.00102 0.00023 155 2PY -0.00021 -0.00038 0.00006 0.00043 -0.00046 156 2PZ -0.00045 0.00045 0.00082 -0.00013 0.00011 157 3S -0.00159 -0.00019 0.00257 0.00072 0.00285 158 3PX 0.00057 -0.00071 0.00045 0.00025 0.00032 159 3PY -0.00036 -0.00028 0.00045 0.00112 -0.00107 160 3PZ -0.00028 0.00005 0.00081 0.00014 0.00056 161 4XX -0.00007 0.00008 -0.00008 -0.00034 0.00009 162 4YY 0.00003 -0.00002 0.00002 0.00013 -0.00005 163 4ZZ -0.00001 -0.00004 0.00005 0.00023 -0.00006 164 4XY -0.00012 0.00003 0.00005 0.00006 0.00001 165 4XZ 0.00002 -0.00004 0.00008 0.00009 0.00001 166 4YZ -0.00003 0.00003 0.00002 0.00005 0.00000 167 19 H 1S -0.00016 0.00037 -0.00038 -0.00126 0.00027 168 2S 0.00090 0.00022 -0.00168 -0.00296 0.00026 169 20 H 1S 0.00039 -0.00047 0.00004 0.00090 -0.00026 170 2S 0.00064 -0.00063 -0.00006 0.00122 -0.00055 171 21 C 1S -0.00112 0.00020 -0.00020 -0.00013 -0.00002 172 2S 0.00193 -0.00096 -0.00010 0.00022 0.00014 173 2PX 0.00476 -0.00146 -0.00069 0.00048 -0.00043 174 2PY -0.00028 0.00045 0.00045 0.00023 -0.00014 175 2PZ -0.00072 -0.00008 0.00035 0.00059 -0.00087 176 3S 0.00006 -0.00008 0.00187 0.00202 -0.00168 177 3PX 0.00132 0.00013 -0.00029 0.00018 -0.00055 178 3PY 0.00019 0.00015 -0.00027 0.00059 -0.00079 179 3PZ -0.00203 0.00025 0.00152 0.00083 0.00064 180 4XX 0.00011 -0.00009 -0.00007 0.00009 -0.00039 181 4YY -0.00009 0.00008 0.00007 0.00004 0.00014 182 4ZZ -0.00014 0.00002 0.00009 -0.00011 0.00034 183 4XY -0.00014 0.00000 0.00006 -0.00003 0.00001 184 4XZ 0.00015 -0.00006 0.00003 0.00000 -0.00002 185 4YZ 0.00011 -0.00005 0.00000 -0.00003 -0.00004 186 22 H 1S 0.00062 -0.00027 0.00005 -0.00054 0.00135 187 2S -0.00146 0.00033 0.00086 -0.00068 0.00275 188 23 H 1S -0.00147 0.00012 0.00003 0.00014 -0.00094 189 2S -0.00035 0.00015 -0.00124 -0.00024 -0.00234 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S 0.01373 0.21633 98 2S 0.01066 0.15744 0.13906 99 11 H 1S -0.00202 -0.01031 -0.00559 0.21686 100 2S -0.00161 -0.00799 0.00026 0.17350 0.16206 101 12 H 1S -0.00071 -0.00262 -0.00566 0.00169 -0.00081 102 2S -0.00148 -0.01115 -0.01704 -0.00081 -0.00314 103 13 O 1S -0.00026 -0.00265 -0.00168 0.00048 0.00100 104 2S 0.00053 0.00783 0.00592 -0.00140 -0.00282 105 2PX -0.00517 -0.02604 -0.04529 0.00153 0.01116 106 2PY -0.00299 -0.02163 -0.04583 0.00489 0.00106 107 2PZ -0.00258 -0.00718 -0.00171 0.00587 0.00047 108 3S 0.00035 0.01278 0.00236 -0.00321 -0.00367 109 3PX -0.00255 -0.01794 -0.02953 0.00077 0.00836 110 3PY -0.00214 -0.01683 -0.03206 0.00496 0.00213 111 3PZ -0.00244 -0.00377 0.00111 0.00480 -0.00030 112 4XX 0.00015 -0.00001 0.00043 -0.00019 0.00000 113 4YY 0.00028 0.00069 0.00214 -0.00005 -0.00007 114 4ZZ -0.00038 -0.00050 -0.00118 0.00001 -0.00017 115 4XY 0.00021 -0.00081 0.00029 0.00016 0.00006 116 4XZ -0.00022 -0.00096 -0.00121 -0.00006 -0.00017 117 4YZ -0.00003 -0.00078 -0.00077 0.00012 0.00046 118 14 C 1S -0.00151 -0.00723 -0.00748 -0.00015 0.00090 119 2S 0.00355 0.01939 0.02080 -0.00015 -0.00368 120 2PX -0.00422 -0.02077 -0.03120 -0.00140 0.00457 121 2PY -0.00626 -0.02874 -0.03025 -0.00181 0.00569 122 2PZ -0.00266 -0.01796 -0.03160 0.00151 0.00599 123 3S 0.00459 0.02893 0.02493 0.00087 -0.00302 124 3PX -0.00122 -0.01523 -0.02172 -0.00032 0.00193 125 3PY -0.00304 -0.02202 -0.01994 0.00126 0.00296 126 3PZ -0.00192 -0.00650 -0.00841 0.00044 0.00366 127 4XX -0.00026 -0.00053 0.00085 -0.00039 -0.00030 128 4YY -0.00007 0.00076 0.00135 0.00007 0.00037 129 4ZZ 0.00017 -0.00173 -0.00332 0.00020 -0.00002 130 4XY -0.00001 0.00022 0.00055 -0.00008 -0.00004 131 4XZ 0.00021 -0.00060 0.00027 0.00024 -0.00013 132 4YZ 0.00036 -0.00069 -0.00090 0.00044 -0.00071 133 15 H 1S -0.00148 -0.00065 0.00024 -0.00156 0.00010 134 2S -0.00346 -0.00188 0.00474 -0.00164 0.00146 135 16 H 1S 0.00066 -0.00698 -0.01629 0.00088 0.00089 136 2S 0.00034 -0.01670 -0.02750 -0.00006 -0.00076 137 17 O 1S 0.00352 0.01381 0.01476 0.00148 -0.00442 138 2S -0.00774 -0.02885 -0.02983 -0.00291 0.00951 139 2PX 0.01171 0.01242 0.01397 0.00807 -0.00299 140 2PY 0.00870 0.01631 0.02132 0.00418 -0.01900 141 2PZ -0.00181 0.04484 0.07871 -0.00406 0.00747 142 3S -0.01328 -0.06874 -0.05967 -0.00642 0.01511 143 3PX 0.00719 0.00101 -0.00490 0.00602 -0.00295 144 3PY 0.00521 0.00949 0.01042 0.00280 -0.01218 145 3PZ -0.00276 0.03316 0.05538 -0.00082 0.00935 146 4XX 0.00006 0.00318 0.00069 -0.00067 -0.00086 147 4YY 0.00071 0.00071 0.00184 0.00099 -0.00059 148 4ZZ 0.00031 0.00465 0.00372 0.00020 0.00019 149 4XY 0.00048 0.00297 0.00316 0.00043 0.00007 150 4XZ 0.00017 0.00406 0.00183 -0.00029 0.00010 151 4YZ 0.00006 0.00290 0.00411 -0.00070 -0.00024 152 18 C 1S 0.00021 -0.00066 -0.00224 -0.00751 -0.00960 153 2S -0.00043 0.00220 0.00626 0.01490 0.01944 154 2PX -0.00102 0.00079 0.00144 0.00383 0.01757 155 2PY 0.00042 0.00164 0.00417 -0.03613 -0.05991 156 2PZ -0.00011 0.00356 0.01261 0.00231 0.01230 157 3S -0.00142 0.00824 0.02064 0.04961 0.05419 158 3PX -0.00083 -0.00195 -0.00358 0.00016 0.00510 159 3PY -0.00020 0.00038 0.00127 -0.03677 -0.04907 160 3PZ -0.00043 0.00389 0.00845 0.00311 0.00670 161 4XX 0.00039 0.00136 0.00241 -0.00025 0.00000 162 4YY -0.00016 -0.00062 -0.00078 -0.00015 0.00024 163 4ZZ -0.00020 -0.00044 -0.00158 -0.00080 -0.00220 164 4XY -0.00001 0.00035 -0.00002 0.00173 0.00267 165 4XZ -0.00009 -0.00006 -0.00012 0.00023 0.00082 166 4YZ -0.00009 -0.00025 0.00043 0.00101 0.00140 167 19 H 1S 0.00132 0.00313 0.01018 -0.00591 -0.01372 168 2S 0.00265 0.00106 0.00771 -0.01302 -0.01917 169 20 H 1S -0.00062 -0.00246 -0.00974 -0.00677 -0.01828 170 2S -0.00115 -0.00399 -0.01735 -0.01312 -0.02668 171 21 C 1S 0.00081 0.00473 0.00063 0.01151 0.01434 172 2S -0.00141 -0.01028 -0.00562 -0.02257 -0.02536 173 2PX -0.00193 -0.01448 -0.00183 -0.02740 -0.05564 174 2PY -0.00024 0.00276 -0.00414 0.03144 0.05922 175 2PZ 0.00061 0.00624 -0.01447 -0.01830 -0.03455 176 3S -0.00454 -0.02357 -0.01602 -0.06953 -0.06724 177 3PX -0.00043 -0.00425 0.00306 -0.02406 -0.03288 178 3PY 0.00078 0.00589 -0.00169 0.00881 0.01661 179 3PZ 0.00013 0.01183 0.00291 -0.01575 -0.01998 180 4XX 0.00010 -0.00021 -0.00285 -0.00126 -0.00309 181 4YY -0.00009 0.00006 0.00052 0.00663 0.00729 182 4ZZ -0.00001 0.00055 0.00287 -0.00218 -0.00200 183 4XY 0.00008 0.00055 0.00005 -0.00399 -0.00168 184 4XZ -0.00013 -0.00099 -0.00005 -0.00081 -0.00266 185 4YZ 0.00001 -0.00022 0.00053 -0.00280 -0.00136 186 22 H 1S -0.00052 -0.00289 0.01711 -0.01340 -0.00888 187 2S 0.00084 0.01297 0.03372 -0.01171 -0.00380 188 23 H 1S 0.00095 0.00413 -0.01031 -0.00886 -0.00449 189 2S 0.00230 0.00470 -0.01673 -0.00642 -0.00407 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.17350 0.16206 103 13 O 1S 0.00148 -0.00442 2.07617 104 2S -0.00291 0.00951 -0.17852 0.50326 105 2PX 0.00807 -0.00299 -0.01194 0.02523 0.62836 106 2PY -0.00418 0.01900 -0.03980 0.07417 0.02420 107 2PZ -0.00406 0.00747 -0.00483 0.00410 -0.14124 108 3S -0.00642 0.01511 -0.25025 0.60138 0.05332 109 3PX 0.00602 -0.00295 -0.00831 0.01710 0.38923 110 3PY -0.00280 0.01217 -0.02498 0.04692 0.03298 111 3PZ -0.00082 0.00935 -0.00412 0.00396 -0.14646 112 4XX -0.00067 -0.00086 -0.01542 -0.00223 -0.01332 113 4YY 0.00099 -0.00059 -0.01261 -0.00825 0.00183 114 4ZZ 0.00020 0.00019 -0.01308 -0.00726 0.00441 115 4XY -0.00043 -0.00007 0.00149 -0.00330 -0.02684 116 4XZ -0.00029 0.00010 -0.00386 0.00826 -0.00222 117 4YZ 0.00070 0.00024 0.00138 -0.00283 0.00383 118 14 C 1S -0.00015 0.00090 0.00261 -0.00453 -0.02558 119 2S -0.00015 -0.00368 -0.00063 -0.00086 0.05158 120 2PX -0.00140 0.00457 0.01590 -0.03857 -0.06548 121 2PY 0.00181 -0.00569 -0.02587 0.06153 0.13434 122 2PZ 0.00151 0.00599 0.01294 -0.03124 -0.05315 123 3S 0.00087 -0.00302 0.02978 -0.07506 0.03358 124 3PX -0.00032 0.00193 -0.00351 0.00817 -0.00165 125 3PY -0.00126 -0.00296 -0.00249 0.00232 0.05726 126 3PZ 0.00044 0.00366 -0.00285 0.00610 -0.05579 127 4XX -0.00039 -0.00030 0.00214 -0.00437 -0.02167 128 4YY 0.00007 0.00037 -0.00587 0.01418 0.01437 129 4ZZ 0.00020 -0.00002 0.00222 -0.00428 0.00558 130 4XY 0.00008 0.00004 0.00402 -0.00963 0.00426 131 4XZ 0.00024 -0.00013 -0.00158 0.00403 0.00205 132 4YZ -0.00044 0.00071 0.00384 -0.00934 -0.01706 133 15 H 1S -0.00156 0.00010 0.01030 -0.02485 -0.06007 134 2S -0.00163 0.00146 0.00523 -0.01381 -0.10764 135 16 H 1S 0.00088 0.00089 0.00882 -0.02026 0.01764 136 2S -0.00006 -0.00076 0.00380 -0.00804 0.05781 137 17 O 1S 0.00048 0.00100 0.00097 -0.00182 -0.00678 138 2S -0.00140 -0.00282 -0.00182 0.00426 0.01313 139 2PX 0.00153 0.01116 -0.00678 0.01313 -0.01233 140 2PY -0.00489 -0.00106 0.01024 -0.02662 0.00272 141 2PZ 0.00587 0.00047 -0.00701 0.01229 -0.00606 142 3S -0.00321 -0.00367 -0.01230 0.02537 0.05119 143 3PX 0.00077 0.00836 -0.00894 0.01958 -0.00797 144 3PY -0.00496 -0.00214 0.00419 -0.01140 0.00445 145 3PZ 0.00480 -0.00030 -0.00791 0.01508 -0.00036 146 4XX -0.00019 0.00000 0.00029 -0.00037 -0.00264 147 4YY -0.00005 -0.00007 0.00035 -0.00113 0.00076 148 4ZZ 0.00001 -0.00017 -0.00011 0.00041 -0.00104 149 4XY -0.00016 -0.00006 -0.00085 0.00205 -0.00013 150 4XZ -0.00006 -0.00017 0.00016 -0.00058 -0.00079 151 4YZ -0.00012 -0.00046 -0.00062 0.00139 0.00010 152 18 C 1S 0.01151 0.01434 0.00064 -0.00176 0.00403 153 2S -0.02257 -0.02536 -0.00193 0.00366 -0.01289 154 2PX -0.02740 -0.05564 -0.00414 0.00772 -0.01998 155 2PY -0.03144 -0.05922 -0.00136 0.00301 -0.00289 156 2PZ -0.01830 -0.03455 0.00133 -0.00112 0.00121 157 3S -0.06953 -0.06725 -0.00161 -0.00383 -0.02139 158 3PX -0.02406 -0.03287 -0.00119 -0.00055 -0.00144 159 3PY -0.00881 -0.01660 -0.00393 0.00852 -0.01609 160 3PZ -0.01575 -0.01998 0.00017 -0.00041 -0.02100 161 4XX -0.00126 -0.00309 0.00050 -0.00096 0.00466 162 4YY 0.00663 0.00729 -0.00002 0.00017 -0.00196 163 4ZZ -0.00218 -0.00200 -0.00035 0.00085 -0.00403 164 4XY 0.00399 0.00168 -0.00018 0.00032 -0.00041 165 4XZ -0.00081 -0.00266 -0.00016 0.00024 -0.00147 166 4YZ 0.00280 0.00136 -0.00006 0.00018 -0.00062 167 19 H 1S -0.00886 -0.00449 0.00273 -0.00508 0.02055 168 2S -0.00642 -0.00407 0.00418 -0.00822 0.05011 169 20 H 1S -0.01340 -0.00888 -0.00244 0.00415 -0.01492 170 2S -0.01171 -0.00380 -0.00140 0.00216 -0.02742 171 21 C 1S -0.00751 -0.00960 0.00001 0.00015 0.00445 172 2S 0.01490 0.01944 0.00064 -0.00146 -0.00827 173 2PX 0.00383 0.01758 0.00034 -0.00140 -0.00958 174 2PY 0.03613 0.05991 -0.00026 0.00007 -0.00576 175 2PZ 0.00231 0.01230 -0.00049 0.00058 -0.00505 176 3S 0.04961 0.05420 -0.00425 0.01043 -0.04159 177 3PX 0.00016 0.00510 -0.00122 0.00321 -0.00470 178 3PY 0.03677 0.04907 -0.00172 0.00463 -0.00574 179 3PZ 0.00311 0.00670 -0.00038 0.00061 -0.00654 180 4XX -0.00025 0.00000 -0.00011 0.00039 0.00058 181 4YY -0.00015 0.00024 0.00001 -0.00012 -0.00045 182 4ZZ -0.00080 -0.00220 0.00008 -0.00030 -0.00016 183 4XY -0.00173 -0.00267 -0.00018 0.00041 -0.00040 184 4XZ 0.00023 0.00082 -0.00001 -0.00003 -0.00074 185 4YZ -0.00101 -0.00140 0.00005 0.00003 0.00015 186 22 H 1S -0.00677 -0.01828 0.00075 -0.00153 0.00108 187 2S -0.01312 -0.02668 0.00087 -0.00203 0.00527 188 23 H 1S -0.00591 -0.01372 -0.00077 0.00248 0.00216 189 2S -0.01302 -0.01917 -0.00186 0.00570 0.01263 106 107 108 109 110 106 2PY 0.65651 107 2PZ 0.03804 0.73532 108 3S 0.21835 0.05357 0.77283 109 3PX 0.03308 -0.15999 0.03272 0.25206 110 3PY 0.42298 0.03397 0.13843 0.03034 0.27433 111 3PZ 0.04280 0.48989 0.04007 -0.13865 0.03240 112 4XX 0.00386 0.00315 -0.00367 -0.00774 0.00194 113 4YY -0.04033 -0.00212 -0.01809 -0.00009 -0.02560 114 4ZZ 0.00475 -0.00749 -0.00847 0.00339 0.00311 115 4XY -0.00749 0.00426 -0.00511 -0.01636 -0.00556 116 4XZ -0.00148 -0.00754 0.00798 -0.00074 -0.00127 117 4YZ -0.00270 -0.02912 -0.00456 0.00498 -0.00210 118 14 C 1S 0.05672 -0.02102 0.02251 -0.00745 0.03382 119 2S -0.12407 0.04271 -0.05386 0.01693 -0.07381 120 2PX 0.15300 -0.05097 -0.02857 -0.04137 0.09150 121 2PY -0.21701 0.12545 0.03424 0.05730 -0.13537 122 2PZ 0.13222 -0.05175 -0.02217 -0.01457 0.07912 123 3S -0.09769 0.01648 -0.13590 0.01000 -0.05883 124 3PX 0.05592 -0.05035 0.01467 0.00238 0.03283 125 3PY -0.02408 0.05838 -0.00494 0.02696 -0.01236 126 3PZ 0.04951 0.03513 0.01641 -0.03261 0.02877 127 4XX -0.00250 0.00979 -0.00738 -0.01471 -0.00190 128 4YY 0.00317 0.01411 0.02247 0.00793 0.00236 129 4ZZ 0.00030 -0.02537 -0.00806 0.00616 0.00008 130 4XY 0.02027 -0.01736 -0.00838 0.00545 0.01308 131 4XZ -0.01240 -0.00417 0.00220 0.00156 -0.00762 132 4YZ 0.01881 0.01102 -0.00767 -0.01063 0.01209 133 15 H 1S 0.01622 0.03283 -0.04233 -0.04933 0.00920 134 2S 0.03909 0.08457 -0.01281 -0.07993 0.02317 135 16 H 1S 0.01427 -0.07323 -0.04231 0.02175 0.00879 136 2S 0.03372 -0.14383 -0.01944 0.05369 0.02168 137 17 O 1S -0.01024 -0.00701 -0.01230 -0.00894 -0.00419 138 2S 0.02662 0.01229 0.02537 0.01958 0.01140 139 2PX -0.00272 -0.00606 0.05118 -0.00797 -0.00445 140 2PY 0.13340 0.00478 -0.05484 0.00174 0.10354 141 2PZ -0.00478 0.00049 0.05300 0.00423 -0.00865 142 3S 0.05484 0.05299 0.07891 0.04291 0.02627 143 3PX -0.00174 0.00423 0.04290 -0.00551 -0.00285 144 3PY 0.10354 0.00865 -0.02627 0.00285 0.07783 145 3PZ -0.00116 0.01009 0.04406 0.00260 -0.00407 146 4XX 0.00298 -0.00164 -0.00096 -0.00128 0.00161 147 4YY -0.00222 0.00044 -0.00484 0.00003 -0.00026 148 4ZZ 0.00167 -0.00342 0.00053 -0.00051 0.00097 149 4XY -0.00306 -0.00019 0.00296 -0.00043 -0.00232 150 4XZ 0.00312 -0.00099 -0.00047 -0.00025 0.00190 151 4YZ -0.00157 0.00051 0.00225 0.00057 -0.00135 152 18 C 1S -0.00155 -0.00060 -0.00204 0.00295 -0.00148 153 2S -0.00305 -0.00016 0.01350 -0.01178 -0.00235 154 2PX 0.00016 0.00691 0.03286 -0.02032 -0.00209 155 2PY 0.00235 -0.00119 0.00843 -0.00157 0.00060 156 2PZ 0.00320 0.00938 -0.01486 0.00386 0.00347 157 3S 0.04255 0.04311 0.01906 -0.02119 0.02861 158 3PX 0.01661 0.01323 0.01658 -0.00603 0.00979 159 3PY 0.00365 0.00753 0.01505 -0.01186 0.00185 160 3PZ 0.00732 0.03872 -0.00409 -0.01549 0.00514 161 4XX -0.00041 -0.00284 -0.00305 0.00405 -0.00008 162 4YY -0.00047 0.00139 0.00000 -0.00153 -0.00027 163 4ZZ -0.00049 0.00259 0.00217 -0.00324 -0.00050 164 4XY 0.00003 0.00015 0.00120 -0.00049 -0.00005 165 4XZ 0.00040 0.00075 0.00098 -0.00119 0.00023 166 4YZ 0.00048 0.00133 -0.00017 -0.00035 0.00031 167 19 H 1S 0.00018 -0.01206 -0.02107 0.01922 0.00158 168 2S 0.00079 -0.03541 -0.02806 0.04218 0.00169 169 20 H 1S -0.00162 0.00400 0.01954 -0.01454 -0.00239 170 2S -0.00405 0.02762 0.01452 -0.02441 -0.00419 171 21 C 1S 0.00088 -0.00385 -0.00038 0.00405 0.00054 172 2S 0.00102 0.00808 -0.00485 -0.00661 0.00140 173 2PX -0.00093 0.00853 -0.00351 -0.00788 -0.00137 174 2PY -0.00276 0.00256 0.00365 -0.00664 -0.00180 175 2PZ -0.00171 0.00623 0.00458 -0.00575 -0.00081 176 3S -0.01333 0.03618 0.01263 -0.03327 -0.00879 177 3PX -0.00930 0.00171 0.00274 -0.00320 -0.00709 178 3PY -0.00788 -0.00517 0.00555 -0.00439 -0.00598 179 3PZ -0.00618 0.00344 0.00331 -0.00569 -0.00458 180 4XX 0.00000 -0.00092 0.00014 0.00048 0.00011 181 4YY 0.00020 0.00033 0.00006 -0.00042 0.00023 182 4ZZ 0.00044 0.00053 -0.00011 -0.00002 0.00010 183 4XY -0.00005 -0.00015 0.00126 -0.00041 -0.00009 184 4XZ -0.00021 0.00043 0.00011 -0.00065 -0.00022 185 4YZ -0.00010 -0.00048 -0.00072 0.00030 -0.00002 186 22 H 1S 0.00119 -0.00062 -0.00568 0.00257 0.00037 187 2S -0.00151 -0.00528 -0.00446 0.00619 -0.00246 188 23 H 1S -0.00012 -0.00373 0.00387 0.00165 0.00063 189 2S -0.00373 -0.02050 0.00791 0.01032 -0.00250 111 112 113 114 115 111 3PZ 0.33509 112 4XX 0.00294 0.00095 113 4YY -0.00291 -0.00023 0.00288 114 4ZZ -0.00491 0.00003 -0.00016 0.00071 115 4XY 0.00483 0.00039 0.00028 -0.00027 0.00152 116 4XZ -0.00455 0.00008 -0.00001 0.00008 0.00008 117 4YZ -0.01868 -0.00016 0.00011 0.00022 0.00006 118 14 C 1S -0.00561 -0.00005 -0.00693 0.00035 0.00330 119 2S 0.01235 -0.00053 0.01271 -0.00089 -0.00620 120 2PX -0.01370 0.00976 -0.01187 0.00029 -0.00236 121 2PY 0.06080 -0.00190 0.01029 -0.00132 -0.00329 122 2PZ -0.04176 -0.00019 -0.01011 0.00820 0.00384 123 3S -0.00446 0.00107 0.01017 0.00093 -0.00478 124 3PX -0.02928 0.00301 -0.00408 0.00004 -0.00168 125 3PY 0.03097 -0.00032 0.00128 0.00017 -0.00219 126 3PZ 0.02439 0.00068 -0.00379 0.00155 0.00267 127 4XX 0.00895 0.00085 0.00011 -0.00047 0.00074 128 4YY 0.00884 -0.00061 -0.00027 -0.00041 -0.00054 129 4ZZ -0.01828 -0.00030 0.00002 0.00077 -0.00002 130 4XY -0.01079 -0.00006 -0.00087 0.00036 -0.00039 131 4XZ -0.00328 -0.00045 0.00094 -0.00023 0.00021 132 4YZ 0.00922 0.00036 -0.00088 0.00007 0.00048 133 15 H 1S 0.03363 0.00641 -0.00047 -0.00220 -0.00197 134 2S 0.07527 0.00592 -0.00329 -0.00256 0.00153 135 16 H 1S -0.06277 -0.00169 0.00011 0.00543 -0.00048 136 2S -0.10767 -0.00269 -0.00215 0.00591 -0.00123 137 17 O 1S -0.00791 0.00029 0.00035 -0.00011 0.00085 138 2S 0.01508 -0.00037 -0.00113 0.00041 -0.00205 139 2PX -0.00036 -0.00264 0.00076 -0.00104 0.00013 140 2PY 0.00116 -0.00298 0.00222 -0.00167 -0.00306 141 2PZ 0.01009 -0.00164 0.00044 -0.00342 0.00019 142 3S 0.04405 -0.00096 -0.00484 0.00053 -0.00296 143 3PX 0.00260 -0.00128 0.00003 -0.00051 0.00043 144 3PY 0.00407 -0.00161 0.00026 -0.00097 -0.00232 145 3PZ 0.01501 -0.00106 -0.00040 -0.00228 0.00000 146 4XX -0.00106 0.00042 -0.00027 -0.00003 -0.00005 147 4YY -0.00040 -0.00027 0.00083 -0.00026 -0.00012 148 4ZZ -0.00228 -0.00003 -0.00026 0.00024 0.00001 149 4XY 0.00000 0.00005 0.00012 -0.00001 -0.00026 150 4XZ -0.00055 0.00003 -0.00015 0.00007 -0.00003 151 4YZ 0.00007 0.00000 0.00012 -0.00006 -0.00013 152 18 C 1S -0.00117 0.00011 -0.00011 -0.00029 -0.00011 153 2S 0.00057 -0.00083 -0.00040 -0.00036 0.00077 154 2PX 0.00403 -0.00175 -0.00054 -0.00021 0.00099 155 2PY -0.00125 -0.00010 -0.00023 0.00013 0.00042 156 2PZ 0.00927 0.00099 0.00054 0.00100 -0.00011 157 3S 0.03298 -0.00092 -0.00337 -0.00053 0.00078 158 3PX 0.00801 -0.00107 -0.00111 0.00004 -0.00006 159 3PY 0.00797 -0.00032 -0.00052 0.00003 0.00081 160 3PZ 0.02940 0.00081 -0.00018 0.00022 0.00057 161 4XX -0.00276 0.00026 0.00005 -0.00003 -0.00018 162 4YY 0.00145 -0.00006 0.00004 0.00002 0.00007 163 4ZZ 0.00224 -0.00013 0.00001 0.00000 0.00016 164 4XY 0.00003 -0.00006 0.00000 -0.00001 0.00002 165 4XZ 0.00070 -0.00008 -0.00002 0.00003 0.00005 166 4YZ 0.00117 0.00002 0.00002 0.00004 0.00002 167 19 H 1S -0.00950 0.00136 0.00023 0.00012 -0.00079 168 2S -0.03072 0.00184 0.00045 0.00006 -0.00202 169 20 H 1S 0.00247 -0.00118 -0.00057 -0.00054 0.00069 170 2S 0.02001 -0.00093 -0.00010 -0.00031 0.00094 171 21 C 1S -0.00406 0.00023 0.00008 -0.00005 -0.00014 172 2S 0.00893 -0.00036 0.00001 0.00035 0.00018 173 2PX 0.00970 -0.00052 -0.00017 0.00016 0.00023 174 2PY 0.00195 -0.00043 0.00004 -0.00031 0.00004 175 2PZ 0.00540 -0.00041 -0.00027 -0.00001 0.00008 176 3S 0.03585 -0.00100 0.00005 0.00059 0.00158 177 3PX 0.00268 -0.00015 0.00019 -0.00019 0.00022 178 3PY -0.00393 -0.00019 0.00057 -0.00031 0.00009 179 3PZ 0.00403 -0.00023 0.00005 -0.00016 0.00011 180 4XX -0.00081 0.00003 0.00004 0.00007 -0.00005 181 4YY 0.00033 -0.00003 -0.00003 -0.00003 0.00003 182 4ZZ 0.00037 0.00003 -0.00004 -0.00006 0.00003 183 4XY -0.00027 -0.00002 -0.00001 -0.00002 0.00003 184 4XZ 0.00050 -0.00003 -0.00002 0.00000 0.00003 185 4YZ -0.00030 0.00004 0.00005 0.00005 -0.00001 186 22 H 1S 0.00011 0.00032 0.00012 0.00004 0.00003 187 2S -0.00475 0.00059 0.00022 -0.00048 -0.00012 188 23 H 1S -0.00386 0.00007 0.00014 0.00022 -0.00010 189 2S -0.01889 0.00020 0.00048 0.00009 -0.00051 116 117 118 119 120 116 4XZ 0.00049 117 4YZ 0.00026 0.00141 118 14 C 1S -0.00132 0.00332 2.05023 119 2S 0.00186 -0.00622 -0.06648 0.34655 120 2PX 0.00193 0.00480 -0.01632 0.02966 0.41473 121 2PY 0.00114 -0.00472 0.00000 0.00000 0.00000 122 2PZ 0.00303 -0.00270 -0.01500 0.02729 -0.04767 123 3S 0.00074 -0.00449 -0.15430 0.26711 0.04514 124 3PX 0.00152 0.00256 -0.01016 0.02412 0.14633 125 3PY -0.00025 -0.00233 0.00000 0.00000 0.00000 126 3PZ 0.00126 -0.00294 -0.01131 0.02314 -0.00595 127 4XX -0.00003 -0.00005 -0.01762 0.00004 0.02003 128 4YY -0.00027 -0.00052 -0.01281 -0.01105 -0.01679 129 4ZZ 0.00034 0.00072 -0.01807 0.00086 -0.00643 130 4XY -0.00016 0.00064 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00023 0.00144 -0.00315 -0.01661 132 4YZ -0.00031 -0.00043 0.00000 0.00000 0.00000 133 15 H 1S 0.00098 -0.00007 -0.06067 0.12620 0.26216 134 2S 0.00005 -0.00097 -0.01209 0.03469 0.21217 135 16 H 1S 0.00271 -0.00172 -0.06158 0.12817 -0.05362 136 2S 0.00230 0.00268 -0.01161 0.03518 -0.05652 137 17 O 1S 0.00016 0.00062 0.00261 -0.00063 0.01590 138 2S -0.00058 -0.00139 -0.00453 -0.00086 -0.03857 139 2PX -0.00079 -0.00010 -0.02558 0.05158 -0.06548 140 2PY -0.00312 -0.00157 -0.05672 0.12407 -0.15301 141 2PZ -0.00099 -0.00051 -0.02102 0.04272 -0.05098 142 3S -0.00047 -0.00225 0.02251 -0.05386 -0.02857 143 3PX -0.00025 -0.00057 -0.00745 0.01693 -0.04137 144 3PY -0.00190 -0.00135 -0.03382 0.07381 -0.09150 145 3PZ -0.00055 -0.00007 -0.00561 0.01236 -0.01370 146 4XX 0.00003 0.00000 -0.00005 -0.00053 0.00976 147 4YY -0.00015 -0.00012 -0.00693 0.01271 -0.01187 148 4ZZ 0.00007 0.00006 0.00035 -0.00089 0.00029 149 4XY 0.00003 -0.00013 -0.00330 0.00620 0.00236 150 4XZ 0.00003 0.00002 -0.00132 0.00186 0.00193 151 4YZ -0.00002 -0.00028 -0.00332 0.00622 -0.00480 152 18 C 1S 0.00009 -0.00007 -0.00050 0.00125 -0.00154 153 2S 0.00010 0.00040 0.00072 -0.00252 0.00266 154 2PX 0.00046 0.00031 0.00123 -0.00340 0.00328 155 2PY 0.00006 -0.00002 0.00126 -0.00218 0.00234 156 2PZ -0.00004 -0.00041 0.00031 -0.00057 -0.00015 157 3S -0.00109 -0.00068 0.00435 -0.01041 0.01860 158 3PX -0.00001 -0.00032 0.00141 -0.00228 0.00183 159 3PY 0.00009 -0.00005 0.00143 -0.00414 0.00674 160 3PZ -0.00006 -0.00144 0.00029 -0.00005 0.00225 161 4XX -0.00012 0.00002 -0.00013 0.00034 -0.00069 162 4YY 0.00002 0.00000 -0.00003 -0.00015 0.00023 163 4ZZ 0.00009 -0.00006 0.00000 -0.00003 0.00040 164 4XY 0.00001 0.00001 -0.00003 0.00002 0.00002 165 4XZ 0.00001 0.00000 0.00014 -0.00021 0.00037 166 4YZ 0.00001 -0.00003 0.00001 -0.00010 0.00021 167 19 H 1S -0.00048 0.00005 -0.00031 0.00105 -0.00242 168 2S -0.00064 0.00039 -0.00120 0.00378 -0.00918 169 20 H 1S 0.00032 0.00005 0.00032 -0.00085 0.00206 170 2S 0.00061 -0.00100 -0.00050 0.00186 -0.00051 171 21 C 1S -0.00001 0.00000 -0.00050 0.00125 -0.00154 172 2S -0.00003 -0.00002 0.00072 -0.00252 0.00266 173 2PX 0.00002 0.00014 0.00123 -0.00340 0.00328 174 2PY 0.00011 0.00004 -0.00126 0.00219 -0.00234 175 2PZ -0.00004 -0.00014 0.00031 -0.00057 -0.00015 176 3S 0.00062 -0.00032 0.00435 -0.01041 0.01860 177 3PX 0.00010 0.00014 0.00141 -0.00228 0.00183 178 3PY 0.00026 0.00003 -0.00143 0.00414 -0.00674 179 3PZ 0.00008 0.00001 0.00029 -0.00005 0.00225 180 4XX 0.00002 -0.00005 -0.00013 0.00034 -0.00069 181 4YY -0.00001 0.00004 -0.00003 -0.00014 0.00023 182 4ZZ -0.00001 0.00002 0.00000 -0.00003 0.00040 183 4XY 0.00002 0.00000 0.00003 -0.00002 -0.00002 184 4XZ 0.00001 0.00002 0.00014 -0.00021 0.00037 185 4YZ 0.00001 -0.00001 -0.00001 0.00010 -0.00021 186 22 H 1S -0.00008 0.00010 0.00032 -0.00085 0.00206 187 2S -0.00015 0.00020 -0.00050 0.00186 -0.00051 188 23 H 1S 0.00007 -0.00022 -0.00031 0.00105 -0.00242 189 2S 0.00021 -0.00011 -0.00120 0.00378 -0.00918 121 122 123 124 125 121 2PY 0.28591 122 2PZ 0.00000 0.42971 123 3S 0.00000 0.04943 0.24011 124 3PX 0.00000 -0.00509 0.02220 0.06032 125 3PY 0.07634 0.00000 0.00000 0.00000 0.02914 126 3PZ 0.00000 0.14561 0.02104 -0.00047 0.00000 127 4XX 0.00000 -0.01312 0.00142 0.00470 0.00000 128 4YY 0.00000 -0.01465 -0.01308 -0.00614 0.00000 129 4ZZ 0.00000 0.02472 0.00438 0.00035 0.00000 130 4XY -0.02129 0.00000 0.00000 0.00000 -0.00434 131 4XZ 0.00000 -0.00818 -0.00468 -0.00527 0.00000 132 4YZ -0.01823 0.00000 0.00000 0.00000 -0.00323 133 15 H 1S 0.00000 -0.09480 0.10664 0.08850 0.00000 134 2S 0.00000 -0.09301 0.02616 0.05999 0.00000 135 16 H 1S 0.00000 0.27249 0.11823 -0.00186 0.00000 136 2S 0.00000 0.22083 0.03948 -0.00144 0.00000 137 17 O 1S 0.02587 0.01294 0.02978 -0.00351 0.00249 138 2S -0.06153 -0.03124 -0.07506 0.00817 -0.00232 139 2PX -0.13434 -0.05316 0.03358 -0.00165 -0.05726 140 2PY -0.21699 -0.13223 0.09769 -0.05592 -0.02408 141 2PZ -0.12546 -0.05176 0.01648 -0.05035 -0.05838 142 3S -0.03424 -0.02217 -0.13590 0.01467 0.00494 143 3PX -0.05730 -0.01457 0.01000 0.00238 -0.02696 144 3PY -0.13536 -0.07912 0.05883 -0.03283 -0.01236 145 3PZ -0.06081 -0.04177 -0.00446 -0.02928 -0.03097 146 4XX 0.00190 -0.00019 0.00107 0.00301 0.00032 147 4YY -0.01029 -0.01012 0.01017 -0.00408 -0.00128 148 4ZZ 0.00132 0.00820 0.00093 0.00004 -0.00017 149 4XY -0.00329 -0.00384 0.00478 0.00168 -0.00219 150 4XZ -0.00114 0.00303 0.00074 0.00152 0.00025 151 4YZ -0.00472 0.00270 0.00449 -0.00256 -0.00233 152 18 C 1S 0.00171 -0.00016 0.00261 0.00080 0.00059 153 2S -0.00228 0.00005 -0.00512 -0.00210 -0.00136 154 2PX -0.00572 0.00195 -0.00896 -0.00120 -0.00487 155 2PY -0.00213 0.00044 -0.00823 0.00162 -0.00139 156 2PZ 0.00242 -0.00434 -0.00378 -0.00483 0.00302 157 3S -0.01405 -0.00166 -0.01775 -0.00293 0.00094 158 3PX -0.00667 0.00139 -0.00459 -0.00020 -0.00137 159 3PY -0.00264 -0.00023 -0.00902 0.00047 -0.00281 160 3PZ 0.00127 -0.00602 -0.00191 -0.00334 0.00266 161 4XX 0.00076 -0.00068 0.00058 -0.00017 0.00069 162 4YY 0.00011 -0.00005 -0.00022 -0.00021 -0.00012 163 4ZZ -0.00028 0.00037 -0.00026 0.00035 -0.00055 164 4XY -0.00032 0.00006 0.00003 0.00000 -0.00032 165 4XZ -0.00044 0.00027 -0.00046 0.00005 -0.00031 166 4YZ 0.00010 0.00000 -0.00017 0.00003 0.00011 167 19 H 1S 0.00420 -0.00261 0.00206 -0.00077 0.00464 168 2S 0.00611 -0.00021 0.00800 0.00139 0.00671 169 20 H 1S -0.00340 0.00260 -0.00175 0.00238 -0.00355 170 2S -0.00101 -0.00021 0.00228 0.00191 -0.00315 171 21 C 1S -0.00171 -0.00016 0.00261 0.00080 -0.00059 172 2S 0.00228 0.00005 -0.00512 -0.00210 0.00136 173 2PX 0.00572 0.00195 -0.00896 -0.00120 0.00487 174 2PY -0.00213 -0.00044 0.00823 -0.00162 -0.00139 175 2PZ -0.00242 -0.00434 -0.00378 -0.00483 -0.00302 176 3S 0.01405 -0.00166 -0.01775 -0.00293 -0.00094 177 3PX 0.00667 0.00139 -0.00459 -0.00020 0.00136 178 3PY -0.00264 0.00023 0.00902 -0.00047 -0.00281 179 3PZ -0.00127 -0.00602 -0.00191 -0.00334 -0.00266 180 4XX -0.00076 -0.00068 0.00058 -0.00017 -0.00069 181 4YY -0.00011 -0.00005 -0.00022 -0.00021 0.00012 182 4ZZ 0.00028 0.00037 -0.00026 0.00035 0.00055 183 4XY -0.00032 -0.00006 -0.00003 0.00000 -0.00032 184 4XZ 0.00044 0.00027 -0.00046 0.00005 0.00031 185 4YZ 0.00010 0.00000 0.00017 -0.00003 0.00011 186 22 H 1S 0.00340 0.00260 -0.00175 0.00238 0.00355 187 2S 0.00101 -0.00021 0.00228 0.00191 0.00315 188 23 H 1S -0.00420 -0.00261 0.00206 -0.00077 -0.00464 189 2S -0.00610 -0.00021 0.00800 0.00139 -0.00671 126 127 128 129 130 126 3PZ 0.06328 127 4XX -0.00098 0.00296 128 4YY -0.00458 -0.00099 0.00328 129 4ZZ 0.00450 -0.00153 -0.00132 0.00318 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00247 131 4XZ -0.00362 -0.00050 0.00070 0.00014 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 133 15 H 1S -0.01261 0.01827 -0.01177 -0.01030 0.00000 134 2S -0.00541 0.01930 -0.00675 -0.01396 0.00000 135 16 H 1S 0.08529 -0.01171 -0.01246 0.02016 0.00000 136 2S 0.05039 -0.01459 -0.00840 0.02148 0.00000 137 17 O 1S -0.00285 0.00214 -0.00587 0.00222 -0.00402 138 2S 0.00610 -0.00437 0.01418 -0.00428 0.00963 139 2PX -0.05579 -0.02167 0.01437 0.00558 -0.00426 140 2PY -0.04952 0.00250 -0.00317 -0.00030 0.02027 141 2PZ 0.03513 0.00979 0.01411 -0.02537 0.01736 142 3S 0.01641 -0.00738 0.02247 -0.00806 0.00838 143 3PX -0.03261 -0.01471 0.00793 0.00616 -0.00545 144 3PY -0.02877 0.00190 -0.00237 -0.00008 0.01308 145 3PZ 0.02439 0.00895 0.00884 -0.01828 0.01079 146 4XX 0.00068 0.00085 -0.00061 -0.00030 0.00006 147 4YY -0.00379 0.00011 -0.00027 0.00002 0.00087 148 4ZZ 0.00155 -0.00047 -0.00041 0.00077 -0.00036 149 4XY -0.00267 -0.00074 0.00054 0.00002 -0.00039 150 4XZ 0.00126 -0.00003 -0.00027 0.00034 0.00016 151 4YZ 0.00294 0.00005 0.00052 -0.00072 0.00064 152 18 C 1S -0.00061 -0.00037 0.00012 0.00018 -0.00010 153 2S 0.00082 0.00088 -0.00037 -0.00042 -0.00010 154 2PX 0.00361 0.00103 -0.00039 -0.00069 -0.00034 155 2PY -0.00064 0.00025 0.00001 0.00003 -0.00019 156 2PZ -0.00273 0.00042 0.00033 -0.00072 0.00018 157 3S 0.00635 0.00336 0.00022 -0.00327 0.00169 158 3PX 0.00204 0.00019 0.00023 -0.00055 0.00040 159 3PY 0.00048 0.00089 0.00006 -0.00064 -0.00054 160 3PZ 0.00138 0.00137 0.00035 -0.00178 -0.00047 161 4XX -0.00120 -0.00018 0.00006 0.00012 0.00009 162 4YY 0.00021 0.00010 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00100 0.00015 -0.00004 -0.00010 -0.00012 164 4XY 0.00006 0.00000 0.00000 0.00000 -0.00003 165 4XZ 0.00041 0.00008 -0.00004 -0.00004 0.00000 166 4YZ 0.00023 0.00004 0.00002 -0.00006 -0.00001 167 19 H 1S -0.00496 -0.00070 0.00027 0.00052 0.00055 168 2S -0.00879 -0.00269 0.00045 0.00215 0.00105 169 20 H 1S 0.00360 0.00046 -0.00031 -0.00010 -0.00047 170 2S 0.00554 0.00071 -0.00007 -0.00079 -0.00118 171 21 C 1S -0.00061 -0.00037 0.00012 0.00018 0.00010 172 2S 0.00082 0.00088 -0.00037 -0.00042 0.00010 173 2PX 0.00361 0.00103 -0.00039 -0.00069 0.00034 174 2PY 0.00064 -0.00025 -0.00001 -0.00003 -0.00018 175 2PZ -0.00273 0.00042 0.00033 -0.00072 -0.00018 176 3S 0.00635 0.00336 0.00022 -0.00327 -0.00169 177 3PX 0.00204 0.00019 0.00023 -0.00055 -0.00040 178 3PY -0.00048 -0.00089 -0.00006 0.00064 -0.00054 179 3PZ 0.00138 0.00137 0.00035 -0.00178 0.00047 180 4XX -0.00120 -0.00018 0.00006 0.00012 -0.00009 181 4YY 0.00021 0.00010 -0.00003 -0.00006 0.00005 182 4ZZ 0.00100 0.00015 -0.00004 -0.00010 0.00012 183 4XY -0.00006 0.00000 0.00000 0.00000 -0.00003 184 4XZ 0.00041 0.00008 -0.00004 -0.00004 0.00000 185 4YZ -0.00023 -0.00004 -0.00002 0.00006 -0.00001 186 22 H 1S 0.00360 0.00046 -0.00031 -0.00010 0.00047 187 2S 0.00554 0.00071 -0.00007 -0.00079 0.00118 188 23 H 1S -0.00496 -0.00070 0.00027 0.00052 -0.00055 189 2S -0.00879 -0.00269 0.00045 0.00215 -0.00105 131 132 133 134 135 131 4XZ 0.00121 132 4YZ 0.00000 0.00240 133 15 H 1S -0.00963 0.00000 0.22324 134 2S -0.00801 0.00000 0.17382 0.16800 135 16 H 1S -0.00349 0.00000 -0.04515 -0.08157 0.22308 136 2S -0.00097 0.00000 -0.08008 -0.10414 0.17402 137 17 O 1S -0.00158 -0.00384 0.01030 0.00523 0.00882 138 2S 0.00403 0.00934 -0.02485 -0.01381 -0.02026 139 2PX 0.00205 0.01706 -0.06007 -0.10764 0.01764 140 2PY 0.01240 0.01881 -0.01623 -0.03910 -0.01427 141 2PZ -0.00417 -0.01101 0.03283 0.08457 -0.07324 142 3S 0.00220 0.00767 -0.04233 -0.01281 -0.04230 143 3PX 0.00156 0.01063 -0.04933 -0.07992 0.02175 144 3PY 0.00762 0.01209 -0.00920 -0.02317 -0.00878 145 3PZ -0.00328 -0.00922 0.03363 0.07526 -0.06277 146 4XX -0.00045 -0.00036 0.00642 0.00592 -0.00169 147 4YY 0.00094 0.00088 -0.00047 -0.00329 0.00011 148 4ZZ -0.00023 -0.00007 -0.00220 -0.00256 0.00543 149 4XY -0.00021 0.00048 0.00197 -0.00153 0.00048 150 4XZ -0.00001 0.00031 0.00098 0.00005 0.00271 151 4YZ -0.00023 -0.00043 0.00007 0.00097 0.00172 152 18 C 1S 0.00004 0.00000 -0.00161 -0.00380 0.00091 153 2S 0.00002 -0.00018 0.00346 0.00821 -0.00183 154 2PX 0.00008 0.00017 0.00432 0.01105 -0.00230 155 2PY -0.00025 0.00019 0.00059 0.00185 0.00000 156 2PZ -0.00028 0.00010 0.00197 0.00603 -0.00341 157 3S -0.00121 0.00112 0.01716 0.03354 -0.01359 158 3PX -0.00015 0.00082 0.00140 0.00441 -0.00162 159 3PY -0.00047 0.00025 0.00453 0.00889 -0.00300 160 3PZ -0.00038 0.00109 0.00619 0.01146 -0.00782 161 4XX -0.00001 -0.00013 -0.00076 -0.00152 0.00035 162 4YY 0.00001 0.00003 0.00041 0.00085 -0.00029 163 4ZZ 0.00000 0.00009 0.00057 0.00091 -0.00032 164 4XY 0.00000 0.00001 0.00003 0.00005 0.00000 165 4XZ -0.00001 0.00004 0.00036 0.00075 -0.00013 166 4YZ -0.00001 0.00003 0.00021 0.00040 -0.00025 167 19 H 1S -0.00009 -0.00047 -0.00315 -0.00621 0.00147 168 2S 0.00028 -0.00082 -0.01202 -0.02294 0.00858 169 20 H 1S 0.00007 0.00027 0.00167 0.00247 -0.00002 170 2S 0.00011 0.00106 0.00239 0.00286 -0.00284 171 21 C 1S 0.00004 0.00000 -0.00161 -0.00380 0.00091 172 2S 0.00002 0.00018 0.00346 0.00821 -0.00183 173 2PX 0.00008 -0.00017 0.00432 0.01105 -0.00230 174 2PY 0.00025 0.00019 -0.00059 -0.00185 0.00000 175 2PZ -0.00028 -0.00010 0.00197 0.00603 -0.00341 176 3S -0.00121 -0.00112 0.01716 0.03354 -0.01359 177 3PX -0.00015 -0.00082 0.00140 0.00441 -0.00162 178 3PY 0.00047 0.00025 -0.00453 -0.00889 0.00300 179 3PZ -0.00038 -0.00109 0.00619 0.01146 -0.00782 180 4XX -0.00001 0.00013 -0.00076 -0.00152 0.00035 181 4YY 0.00001 -0.00003 0.00041 0.00085 -0.00029 182 4ZZ 0.00000 -0.00009 0.00057 0.00091 -0.00032 183 4XY 0.00000 0.00001 -0.00003 -0.00005 0.00000 184 4XZ -0.00001 -0.00004 0.00036 0.00075 -0.00013 185 4YZ 0.00001 0.00003 -0.00021 -0.00040 0.00025 186 22 H 1S 0.00007 -0.00027 0.00166 0.00247 -0.00002 187 2S 0.00011 -0.00106 0.00239 0.00286 -0.00284 188 23 H 1S -0.00009 0.00047 -0.00315 -0.00621 0.00147 189 2S 0.00028 0.00082 -0.01202 -0.02294 0.00858 136 137 138 139 140 136 2S 0.17390 137 17 O 1S 0.00380 2.07617 138 2S -0.00804 -0.17852 0.50326 139 2PX 0.05781 -0.01194 0.02523 0.62835 140 2PY -0.03372 0.03980 -0.07417 -0.02420 0.65651 141 2PZ -0.14383 -0.00483 0.00409 -0.14124 -0.03805 142 3S -0.01944 -0.25025 0.60138 0.05332 -0.21835 143 3PX 0.05369 -0.00831 0.01710 0.38923 -0.03307 144 3PY -0.02168 0.02498 -0.04692 -0.03297 0.42298 145 3PZ -0.10767 -0.00412 0.00396 -0.14646 -0.04280 146 4XX -0.00269 -0.01542 -0.00223 -0.01332 -0.00386 147 4YY -0.00215 -0.01261 -0.00825 0.00183 0.04033 148 4ZZ 0.00591 -0.01308 -0.00726 0.00440 -0.00475 149 4XY 0.00123 -0.00149 0.00330 0.02684 -0.00749 150 4XZ 0.00231 -0.00386 0.00826 -0.00221 0.00148 151 4YZ -0.00268 -0.00138 0.00283 -0.00383 -0.00270 152 18 C 1S 0.00033 0.00002 0.00015 0.00445 -0.00088 153 2S -0.00042 0.00064 -0.00146 -0.00827 -0.00102 154 2PX -0.00176 0.00034 -0.00140 -0.00958 0.00093 155 2PY 0.00445 0.00026 -0.00007 0.00576 -0.00276 156 2PZ 0.00077 -0.00049 0.00058 -0.00505 0.00171 157 3S -0.01444 -0.00425 0.01043 -0.04159 0.01333 158 3PX -0.00156 -0.00121 0.00321 -0.00469 0.00930 159 3PY 0.00017 0.00172 -0.00463 0.00574 -0.00788 160 3PZ -0.01053 -0.00038 0.00061 -0.00654 0.00618 161 4XX 0.00134 -0.00011 0.00039 0.00058 0.00000 162 4YY -0.00047 0.00001 -0.00012 -0.00045 -0.00020 163 4ZZ -0.00133 0.00008 -0.00030 -0.00016 -0.00044 164 4XY -0.00007 0.00018 -0.00041 0.00040 -0.00005 165 4XZ -0.00033 -0.00001 -0.00003 -0.00074 0.00021 166 4YZ -0.00046 -0.00005 -0.00003 -0.00015 -0.00010 167 19 H 1S 0.00573 -0.00077 0.00248 0.00216 0.00012 168 2S 0.01584 -0.00186 0.00570 0.01264 0.00373 169 20 H 1S -0.00306 0.00075 -0.00153 0.00108 -0.00119 170 2S -0.01091 0.00087 -0.00203 0.00527 0.00151 171 21 C 1S 0.00033 0.00064 -0.00176 0.00403 0.00155 172 2S -0.00042 -0.00193 0.00366 -0.01288 0.00305 173 2PX -0.00176 -0.00414 0.00772 -0.01998 -0.00016 174 2PY -0.00445 0.00136 -0.00301 0.00289 0.00235 175 2PZ 0.00077 0.00133 -0.00112 0.00121 -0.00320 176 3S -0.01444 -0.00161 -0.00383 -0.02139 -0.04255 177 3PX -0.00156 -0.00119 -0.00055 -0.00144 -0.01661 178 3PY -0.00017 0.00393 -0.00852 0.01609 0.00365 179 3PZ -0.01053 0.00017 -0.00041 -0.02100 -0.00732 180 4XX 0.00134 0.00050 -0.00096 0.00466 0.00041 181 4YY -0.00047 -0.00002 0.00017 -0.00196 0.00047 182 4ZZ -0.00133 -0.00035 0.00085 -0.00403 0.00049 183 4XY 0.00007 0.00018 -0.00032 0.00041 0.00003 184 4XZ -0.00033 -0.00016 0.00024 -0.00147 -0.00040 185 4YZ 0.00046 0.00006 -0.00018 0.00062 0.00048 186 22 H 1S -0.00306 -0.00244 0.00415 -0.01492 0.00162 187 2S -0.01090 -0.00140 0.00216 -0.02742 0.00405 188 23 H 1S 0.00573 0.00273 -0.00508 0.02055 -0.00018 189 2S 0.01584 0.00418 -0.00822 0.05011 -0.00079 141 142 143 144 145 141 2PZ 0.73532 142 3S 0.05355 0.77283 143 3PX -0.15999 0.03272 0.25206 144 3PY -0.03397 -0.13843 -0.03034 0.27433 145 3PZ 0.48989 0.04006 -0.13865 -0.03241 0.33509 146 4XX 0.00315 -0.00367 -0.00774 -0.00194 0.00294 147 4YY -0.00212 -0.01809 -0.00009 0.02560 -0.00291 148 4ZZ -0.00748 -0.00847 0.00339 -0.00311 -0.00490 149 4XY -0.00426 0.00511 0.01636 -0.00556 -0.00483 150 4XZ -0.00754 0.00798 -0.00074 0.00127 -0.00455 151 4YZ 0.02912 0.00456 -0.00498 -0.00210 0.01868 152 18 C 1S -0.00385 -0.00038 0.00405 -0.00054 -0.00406 153 2S 0.00808 -0.00485 -0.00661 -0.00140 0.00893 154 2PX 0.00853 -0.00351 -0.00788 0.00137 0.00970 155 2PY -0.00256 -0.00365 0.00664 -0.00180 -0.00195 156 2PZ 0.00623 0.00458 -0.00575 0.00081 0.00540 157 3S 0.03618 0.01263 -0.03327 0.00879 0.03585 158 3PX 0.00170 0.00274 -0.00320 0.00709 0.00268 159 3PY 0.00517 -0.00555 0.00439 -0.00598 0.00393 160 3PZ 0.00344 0.00331 -0.00569 0.00458 0.00403 161 4XX -0.00092 0.00014 0.00048 -0.00011 -0.00081 162 4YY 0.00033 0.00006 -0.00042 -0.00023 0.00033 163 4ZZ 0.00053 -0.00011 -0.00002 -0.00010 0.00037 164 4XY 0.00015 -0.00126 0.00041 -0.00009 0.00027 165 4XZ 0.00043 0.00011 -0.00065 0.00022 0.00050 166 4YZ 0.00048 0.00072 -0.00030 -0.00002 0.00030 167 19 H 1S -0.00373 0.00387 0.00165 -0.00063 -0.00386 168 2S -0.02050 0.00791 0.01032 0.00250 -0.01889 169 20 H 1S -0.00062 -0.00568 0.00257 -0.00037 0.00011 170 2S -0.00528 -0.00446 0.00619 0.00246 -0.00475 171 21 C 1S -0.00060 -0.00204 0.00294 0.00148 -0.00117 172 2S -0.00016 0.01350 -0.01178 0.00235 0.00057 173 2PX 0.00691 0.03286 -0.02031 0.00209 0.00403 174 2PY 0.00119 -0.00843 0.00157 0.00060 0.00125 175 2PZ 0.00938 -0.01486 0.00386 -0.00347 0.00927 176 3S 0.04312 0.01906 -0.02120 -0.02861 0.03298 177 3PX 0.01323 0.01657 -0.00603 -0.00979 0.00801 178 3PY -0.00753 -0.01505 0.01186 0.00185 -0.00797 179 3PZ 0.03871 -0.00409 -0.01549 -0.00514 0.02940 180 4XX -0.00284 -0.00305 0.00405 0.00008 -0.00276 181 4YY 0.00139 0.00000 -0.00153 0.00027 0.00145 182 4ZZ 0.00259 0.00216 -0.00324 0.00050 0.00224 183 4XY -0.00015 -0.00120 0.00049 -0.00005 -0.00003 184 4XZ 0.00075 0.00098 -0.00119 -0.00023 0.00070 185 4YZ -0.00133 0.00017 0.00035 0.00031 -0.00117 186 22 H 1S 0.00400 0.01953 -0.01454 0.00239 0.00247 187 2S 0.02762 0.01451 -0.02441 0.00419 0.02000 188 23 H 1S -0.01206 -0.02107 0.01922 -0.00158 -0.00950 189 2S -0.03541 -0.02806 0.04218 -0.00169 -0.03072 146 147 148 149 150 146 4XX 0.00095 147 4YY -0.00023 0.00288 148 4ZZ 0.00003 -0.00016 0.00071 149 4XY -0.00039 -0.00028 0.00027 0.00152 150 4XZ 0.00008 -0.00001 0.00008 -0.00008 0.00049 151 4YZ 0.00016 -0.00011 -0.00022 0.00006 -0.00026 152 18 C 1S 0.00023 0.00008 -0.00005 0.00014 -0.00001 153 2S -0.00036 0.00001 0.00035 -0.00018 -0.00003 154 2PX -0.00052 -0.00017 0.00016 -0.00023 0.00002 155 2PY 0.00043 -0.00004 0.00031 0.00004 -0.00011 156 2PZ -0.00041 -0.00027 -0.00001 -0.00008 -0.00004 157 3S -0.00100 0.00005 0.00059 -0.00158 0.00062 158 3PX -0.00015 0.00019 -0.00019 -0.00022 0.00010 159 3PY 0.00019 -0.00057 0.00031 0.00009 -0.00026 160 3PZ -0.00023 0.00005 -0.00016 -0.00011 0.00008 161 4XX 0.00003 0.00004 0.00007 0.00005 0.00002 162 4YY -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 163 4ZZ 0.00003 -0.00004 -0.00006 -0.00003 -0.00001 164 4XY 0.00002 0.00001 0.00002 0.00003 -0.00002 165 4XZ -0.00003 -0.00002 0.00000 -0.00003 0.00001 166 4YZ -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 167 19 H 1S 0.00007 0.00014 0.00022 0.00010 0.00007 168 2S 0.00020 0.00048 0.00009 0.00051 0.00021 169 20 H 1S 0.00032 0.00012 0.00004 -0.00003 -0.00008 170 2S 0.00059 0.00022 -0.00048 0.00012 -0.00015 171 21 C 1S 0.00011 -0.00011 -0.00029 0.00011 0.00009 172 2S -0.00083 -0.00040 -0.00036 -0.00077 0.00010 173 2PX -0.00175 -0.00054 -0.00021 -0.00099 0.00046 174 2PY 0.00010 0.00023 -0.00013 0.00042 -0.00006 175 2PZ 0.00099 0.00054 0.00100 0.00011 -0.00004 176 3S -0.00092 -0.00336 -0.00053 -0.00078 -0.00109 177 3PX -0.00107 -0.00111 0.00004 0.00006 -0.00001 178 3PY 0.00032 0.00052 -0.00003 0.00081 -0.00009 179 3PZ 0.00081 -0.00018 0.00022 -0.00057 -0.00006 180 4XX 0.00026 0.00005 -0.00003 0.00018 -0.00012 181 4YY -0.00006 0.00004 0.00002 -0.00007 0.00002 182 4ZZ -0.00013 0.00001 0.00000 -0.00016 0.00009 183 4XY 0.00006 0.00000 0.00001 0.00002 -0.00001 184 4XZ -0.00008 -0.00002 0.00003 -0.00005 0.00001 185 4YZ -0.00002 -0.00002 -0.00004 0.00002 -0.00001 186 22 H 1S -0.00118 -0.00057 -0.00054 -0.00069 0.00032 187 2S -0.00093 -0.00010 -0.00031 -0.00094 0.00061 188 23 H 1S 0.00136 0.00023 0.00012 0.00079 -0.00048 189 2S 0.00184 0.00045 0.00006 0.00202 -0.00064 151 152 153 154 155 151 4YZ 0.00141 152 18 C 1S 0.00000 2.05115 153 2S 0.00002 -0.05361 0.30652 154 2PX -0.00014 0.00133 -0.00037 0.39666 155 2PY 0.00004 -0.00127 -0.00120 -0.00231 0.38323 156 2PZ 0.00014 0.00062 0.00120 -0.00649 -0.00316 157 3S 0.00032 -0.19024 0.28651 0.03195 -0.00217 158 3PX -0.00014 -0.00149 -0.00353 0.18779 -0.00202 159 3PY 0.00003 0.00041 0.00368 -0.00914 0.17346 160 3PZ -0.00001 0.00095 -0.00435 0.00085 -0.00159 161 4XX 0.00005 -0.01674 -0.00252 -0.00968 0.00854 162 4YY -0.00004 -0.01539 -0.00534 0.00101 -0.01551 163 4ZZ -0.00002 -0.01741 -0.00107 0.00429 0.01054 164 4XY 0.00000 0.00110 -0.00207 0.01297 -0.00023 165 4XZ -0.00002 0.00077 -0.00193 0.01517 -0.00018 166 4YZ -0.00001 0.00087 -0.00158 -0.00097 -0.00024 167 19 H 1S 0.00022 -0.05153 0.10010 -0.23313 0.08014 168 2S 0.00011 -0.00653 0.02099 -0.21097 0.06618 169 20 H 1S -0.00010 -0.05206 0.10034 0.02447 0.08972 170 2S -0.00020 -0.00589 0.02010 0.02789 0.07900 171 21 C 1S 0.00007 0.01053 -0.02062 -0.00376 0.06331 172 2S -0.00040 -0.02062 0.03299 0.00832 -0.13055 173 2PX -0.00031 -0.00376 0.00833 0.00602 -0.00145 174 2PY -0.00002 -0.06331 0.13055 0.00144 -0.31634 175 2PZ 0.00041 -0.00217 0.00452 0.00588 0.00010 176 3S 0.00068 0.00746 0.01143 0.00866 -0.12497 177 3PX 0.00032 -0.00181 0.00685 -0.00928 0.00028 178 3PY -0.00005 -0.01266 0.03969 -0.01806 -0.14596 179 3PZ 0.00144 -0.00170 0.00500 -0.00158 0.00361 180 4XX -0.00002 0.00223 -0.00519 -0.00022 0.00784 181 4YY 0.00000 -0.00706 0.01217 -0.00036 -0.00836 182 4ZZ 0.00006 0.00202 -0.00493 -0.00073 0.00793 183 4XY 0.00001 0.00025 -0.00024 0.01113 -0.00020 184 4XZ 0.00000 -0.00007 0.00026 -0.00051 0.00091 185 4YZ -0.00003 0.00015 -0.00012 -0.00061 -0.00023 186 22 H 1S -0.00005 0.00779 -0.01967 -0.00477 0.02939 187 2S 0.00100 0.00888 -0.01988 -0.01569 0.05578 188 23 H 1S -0.00005 0.00852 -0.02103 0.02097 0.02620 189 2S -0.00039 0.01135 -0.02444 0.02964 0.05048 156 157 158 159 160 156 2PZ 0.39949 157 3S 0.02233 0.32373 158 3PX -0.00483 0.01636 0.09297 159 3PY 0.00027 -0.00064 -0.00427 0.08647 160 3PZ 0.17746 0.01082 0.00154 0.00037 0.08271 161 4XX 0.01359 -0.00064 -0.00504 0.00320 0.00536 162 4YY 0.00045 -0.00522 0.00065 -0.00595 0.00045 163 4ZZ -0.01669 -0.00056 0.00222 0.00452 -0.00689 164 4XY -0.00087 -0.00178 0.00630 -0.00086 -0.00023 165 4XZ 0.00316 -0.00069 0.00694 -0.00062 0.00156 166 4YZ 0.01424 -0.00149 -0.00056 -0.00015 0.00661 167 19 H 1S 0.09895 0.08407 -0.11313 0.04158 0.03865 168 2S 0.08878 0.00466 -0.10196 0.03102 0.03304 169 20 H 1S -0.25006 0.08369 0.01210 0.04105 -0.11151 170 2S -0.23140 0.00271 0.01553 0.03525 -0.09960 171 21 C 1S -0.00217 0.00746 -0.00181 0.01266 -0.00170 172 2S 0.00453 0.01143 0.00684 -0.03969 0.00500 173 2PX 0.00588 0.00866 -0.00928 0.01805 -0.00158 174 2PY -0.00009 0.12498 -0.00028 -0.14596 -0.00361 175 2PZ 0.00474 0.00619 0.00197 0.00873 -0.00564 176 3S 0.00619 -0.01704 0.00592 -0.02502 0.00728 177 3PX 0.00197 0.00592 -0.01047 0.00889 -0.00134 178 3PY -0.00873 0.02502 -0.00889 -0.06562 -0.00596 179 3PZ -0.00564 0.00728 -0.00134 0.00597 -0.00517 180 4XX -0.00090 -0.00731 0.00034 0.00388 -0.00074 181 4YY 0.00006 0.01379 -0.00055 -0.00456 -0.00020 182 4ZZ 0.00003 -0.00396 -0.00035 0.00349 0.00062 183 4XY -0.00059 -0.00015 0.00577 -0.00040 -0.00005 184 4XZ -0.00006 0.00043 -0.00070 0.00122 -0.00024 185 4YZ 0.01138 -0.00057 -0.00027 0.00011 0.00525 186 22 H 1S 0.02208 -0.02396 -0.00125 0.01644 0.01654 187 2S 0.03787 -0.01487 -0.00735 0.02244 0.02271 188 23 H 1S -0.01110 -0.03283 0.01853 0.01113 -0.00304 189 2S -0.02456 -0.04053 0.02196 0.01664 -0.01157 161 162 163 164 165 161 4XX 0.00153 162 4YY -0.00038 0.00127 163 4ZZ -0.00058 -0.00033 0.00155 164 4XY -0.00036 0.00020 0.00014 0.00088 165 4XZ -0.00030 0.00004 0.00018 0.00052 0.00075 166 4YZ 0.00044 0.00014 -0.00057 0.00002 0.00012 167 19 H 1S 0.01137 -0.00571 -0.00523 -0.00927 -0.00900 168 2S 0.01196 -0.00453 -0.00596 -0.00842 -0.00806 169 20 H 1S -0.00846 -0.00538 0.01400 0.00040 -0.00149 170 2S -0.00909 -0.00363 0.01435 0.00121 -0.00023 171 21 C 1S 0.00223 -0.00706 0.00202 -0.00025 -0.00007 172 2S -0.00519 0.01217 -0.00493 0.00024 0.00026 173 2PX -0.00023 -0.00036 -0.00073 -0.01113 -0.00051 174 2PY -0.00784 0.00836 -0.00793 -0.00020 -0.00091 175 2PZ -0.00090 0.00006 0.00003 0.00059 -0.00006 176 3S -0.00731 0.01379 -0.00396 0.00015 0.00043 177 3PX 0.00034 -0.00055 -0.00035 -0.00577 -0.00070 178 3PY -0.00388 0.00456 -0.00349 -0.00040 -0.00122 179 3PZ -0.00074 -0.00020 0.00062 0.00005 -0.00024 180 4XX 0.00007 -0.00014 0.00032 0.00030 0.00001 181 4YY -0.00014 -0.00008 -0.00021 -0.00009 -0.00009 182 4ZZ 0.00032 -0.00021 0.00015 -0.00014 0.00002 183 4XY -0.00030 0.00009 0.00014 0.00070 0.00045 184 4XZ 0.00001 -0.00009 0.00002 -0.00045 -0.00004 185 4YZ 0.00040 0.00006 -0.00049 -0.00010 0.00008 186 22 H 1S 0.00176 0.00198 -0.00106 -0.00105 0.00032 187 2S 0.00410 -0.00145 -0.00102 -0.00161 -0.00009 188 23 H 1S -0.00127 0.00262 0.00140 0.00739 0.00125 189 2S -0.00072 -0.00058 0.00308 0.00693 0.00134 166 167 168 169 170 166 4YZ 0.00093 167 19 H 1S 0.00337 0.21404 168 2S 0.00346 0.17436 0.16534 169 20 H 1S -0.01017 -0.02492 -0.05040 0.21600 170 2S -0.00935 -0.05567 -0.06341 0.17998 0.17433 171 21 C 1S -0.00015 0.00852 0.01135 0.00779 0.00888 172 2S 0.00012 -0.02103 -0.02444 -0.01968 -0.01988 173 2PX 0.00061 0.02096 0.02963 -0.00477 -0.01569 174 2PY -0.00023 -0.02620 -0.05048 -0.02939 -0.05578 175 2PZ -0.01138 -0.01110 -0.02455 0.02208 0.03787 176 3S 0.00057 -0.03283 -0.04053 -0.02395 -0.01487 177 3PX 0.00027 0.01852 0.02196 -0.00125 -0.00735 178 3PY 0.00011 -0.01113 -0.01664 -0.01644 -0.02244 179 3PZ -0.00525 -0.00304 -0.01157 0.01654 0.02271 180 4XX -0.00040 -0.00127 -0.00072 0.00176 0.00410 181 4YY -0.00006 0.00262 -0.00057 0.00198 -0.00145 182 4ZZ 0.00049 0.00140 0.00308 -0.00106 -0.00102 183 4XY -0.00010 -0.00739 -0.00693 0.00105 0.00161 184 4XZ -0.00008 0.00125 0.00134 0.00032 -0.00009 185 4YZ 0.00081 0.00335 0.00364 -0.00799 -0.00790 186 22 H 1S 0.00799 0.01647 0.02911 -0.02861 -0.03352 187 2S 0.00790 0.03362 0.04538 -0.03352 -0.04025 188 23 H 1S -0.00335 -0.03163 -0.03405 0.01647 0.03363 189 2S -0.00364 -0.03405 -0.03094 0.02912 0.04539 171 172 173 174 175 171 21 C 1S 2.05115 172 2S -0.05361 0.30652 173 2PX 0.00133 -0.00037 0.39666 174 2PY 0.00127 0.00120 0.00231 0.38323 175 2PZ 0.00062 0.00120 -0.00649 0.00316 0.39949 176 3S -0.19024 0.28651 0.03195 0.00217 0.02233 177 3PX -0.00149 -0.00353 0.18779 0.00202 -0.00483 178 3PY -0.00041 -0.00368 0.00914 0.17346 -0.00027 179 3PZ 0.00095 -0.00435 0.00084 0.00159 0.17746 180 4XX -0.01674 -0.00252 -0.00968 -0.00854 0.01359 181 4YY -0.01539 -0.00534 0.00101 0.01551 0.00045 182 4ZZ -0.01741 -0.00107 0.00429 -0.01054 -0.01669 183 4XY -0.00110 0.00207 -0.01297 -0.00023 0.00087 184 4XZ 0.00077 -0.00193 0.01517 0.00018 0.00316 185 4YZ -0.00087 0.00158 0.00097 -0.00024 -0.01424 186 22 H 1S -0.05206 0.10034 0.02445 -0.08973 -0.25006 187 2S -0.00589 0.02010 0.02788 -0.07900 -0.23140 188 23 H 1S -0.05153 0.10010 -0.23312 -0.08013 0.09896 189 2S -0.00653 0.02099 -0.21096 -0.06617 0.08879 176 177 178 179 180 176 3S 0.32373 177 3PX 0.01636 0.09297 178 3PY 0.00063 0.00427 0.08647 179 3PZ 0.01082 0.00154 -0.00037 0.08271 180 4XX -0.00064 -0.00504 -0.00320 0.00536 0.00153 181 4YY -0.00522 0.00065 0.00595 0.00045 -0.00038 182 4ZZ -0.00056 0.00222 -0.00452 -0.00689 -0.00058 183 4XY 0.00178 -0.00630 -0.00086 0.00023 0.00036 184 4XZ -0.00069 0.00694 0.00062 0.00155 -0.00030 185 4YZ 0.00149 0.00056 -0.00015 -0.00661 -0.00044 186 22 H 1S 0.08369 0.01209 -0.04105 -0.11151 -0.00846 187 2S 0.00271 0.01552 -0.03525 -0.09960 -0.00909 188 23 H 1S 0.08407 -0.11313 -0.04157 0.03866 0.01137 189 2S 0.00466 -0.10196 -0.03101 0.03305 0.01196 181 182 183 184 185 181 4YY 0.00127 182 4ZZ -0.00033 0.00155 183 4XY -0.00020 -0.00014 0.00088 184 4XZ 0.00004 0.00018 -0.00052 0.00075 185 4YZ -0.00014 0.00057 0.00002 -0.00012 0.00093 186 22 H 1S -0.00538 0.01400 -0.00040 -0.00149 0.01017 187 2S -0.00363 0.01435 -0.00121 -0.00022 0.00935 188 23 H 1S -0.00571 -0.00523 0.00927 -0.00900 -0.00337 189 2S -0.00453 -0.00596 0.00842 -0.00806 -0.00346 186 187 188 189 186 22 H 1S 0.21600 187 2S 0.17997 0.17432 188 23 H 1S -0.02492 -0.05567 0.21404 189 2S -0.05040 -0.06341 0.17436 0.16534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.01349 0.32502 3 2PX 0.00000 0.00000 0.36340 4 2PY 0.00000 0.00000 0.00000 0.41333 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 6 3S -0.02978 0.19850 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12722 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07063 10 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00058 -0.00017 -0.00061 -0.00214 17 2S -0.00054 0.01165 0.00256 0.00938 0.03103 18 2PX -0.00019 0.00306 0.00941 0.00141 0.01353 19 2PY -0.00063 0.00912 0.00032 -0.00045 0.02418 20 2PZ -0.00203 0.03058 0.01712 0.02538 0.03246 21 3S -0.00062 0.01317 0.00072 0.00611 0.03379 22 3PX -0.00001 0.00051 0.02021 0.00050 0.00594 23 3PY -0.00059 0.00697 -0.00091 -0.00052 0.01045 24 3PZ -0.00147 0.01742 0.00899 0.01136 0.00298 25 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00082 26 4YY 0.00002 -0.00043 -0.00002 -0.00022 -0.00034 27 4ZZ -0.00013 0.00173 0.00080 0.00179 -0.00096 28 4XY -0.00001 0.00016 0.00019 0.00000 0.00046 29 4XZ -0.00004 0.00036 0.00088 0.00026 0.00041 30 4YZ -0.00012 0.00130 0.00045 -0.00003 0.00165 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00003 -0.00031 -0.00004 33 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 34 2PY 0.00000 -0.00025 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 36 3S 0.00005 -0.00118 -0.00027 -0.00173 -0.00161 37 3PX 0.00001 -0.00012 -0.00092 -0.00048 -0.00027 38 3PY 0.00006 -0.00138 -0.00029 0.00050 -0.00025 39 3PZ 0.00006 -0.00129 -0.00060 -0.00215 -0.00015 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00944 0.00000 0.03986 0.00000 48 2PX 0.00000 0.00000 0.01700 0.00000 0.00000 49 2PY -0.00258 0.03986 0.00000 0.09660 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 51 3S -0.00031 0.01124 0.00000 0.03185 0.00000 52 3PX 0.00000 0.00000 0.02856 0.00000 0.00000 53 3PY -0.00164 0.02304 0.00000 0.01794 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01310 55 4XX 0.00000 -0.00038 0.00000 -0.00085 0.00000 56 4YY -0.00025 0.00350 0.00000 0.00213 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00132 0.00000 58 4XY 0.00000 0.00000 0.00210 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00202 0.03148 0.01813 0.02480 0.05556 62 2S -0.00127 0.01258 0.01204 0.01572 0.03693 63 6 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 64 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00191 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 67 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 70 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 71 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 72 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 87 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 88 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 89 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 90 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00051 0.00003 101 12 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 102 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 109 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 110 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 111 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 124 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 125 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 126 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 137 17 O 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 -0.00001 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 144 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 145 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 154 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 157 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 158 3PX 0.00006 -0.00109 0.00015 0.00003 -0.00344 159 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 160 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 161 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00013 0.00022 0.00002 0.00019 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 175 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 176 3S 0.00002 -0.00042 -0.00039 -0.00030 -0.00020 177 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 178 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 179 3PZ 0.00001 -0.00017 -0.00020 -0.00030 0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 6 7 8 9 10 6 3S 0.24262 7 3PX 0.00000 0.15163 8 3PY 0.00000 0.00000 0.05597 9 3PZ 0.00000 0.00000 0.00000 0.06052 10 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00035 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00077 0.00021 -0.00044 -0.00036 0.00001 17 2S 0.00450 -0.00032 0.00423 0.01359 -0.00032 18 2PX 0.00095 0.01836 0.00039 0.00486 0.00005 19 2PY 0.01001 -0.00098 0.00110 0.00776 -0.00016 20 2PZ 0.01354 0.00730 0.01386 0.00066 -0.00054 21 3S -0.01642 -0.00311 0.00209 0.01382 -0.00084 22 3PX 0.00010 0.03463 -0.00070 0.00466 -0.00020 23 3PY 0.00379 -0.00164 0.00153 0.00395 -0.00029 24 3PZ 0.00294 0.00639 0.01037 0.00040 0.00007 25 4XX -0.00034 -0.00035 -0.00047 0.00005 0.00001 26 4YY -0.00140 -0.00001 -0.00040 -0.00031 0.00000 27 4ZZ 0.00251 0.00079 0.00099 -0.00082 -0.00002 28 4XY 0.00005 0.00019 -0.00001 0.00007 0.00000 29 4XZ 0.00010 0.00087 0.00000 0.00004 0.00000 30 4YZ 0.00034 0.00004 -0.00001 0.00004 -0.00004 31 3 C 1S -0.00003 0.00000 0.00009 -0.00010 0.00000 32 2S -0.00089 -0.00018 -0.00205 0.00057 0.00000 33 2PX 0.00005 -0.00114 -0.00027 -0.00014 0.00000 34 2PY -0.00509 0.00001 -0.00537 0.00032 0.00000 35 2PZ 0.00134 0.00000 0.00097 0.00043 0.00000 36 3S -0.00103 0.00001 -0.00372 -0.00096 0.00003 37 3PX -0.00067 -0.00431 -0.00149 -0.00068 0.00002 38 3PY -0.00699 -0.00010 -0.00236 0.00047 0.00000 39 3PZ 0.00341 -0.00091 0.00226 -0.00075 -0.00002 40 4XX -0.00009 -0.00001 -0.00019 -0.00003 0.00000 41 4YY 0.00043 -0.00002 0.00069 0.00000 0.00000 42 4ZZ -0.00010 0.00007 -0.00016 -0.00004 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00014 0.00001 0.00018 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00164 0.00000 0.00000 47 2S 0.01123 0.00000 0.02304 0.00000 -0.00038 48 2PX 0.00000 0.02856 0.00000 0.00000 0.00000 49 2PY 0.03185 0.00000 0.01794 0.00000 -0.00085 50 2PZ 0.00000 0.00000 0.00000 0.01310 0.00000 51 3S -0.00469 0.00000 0.01201 0.00000 -0.00089 52 3PX 0.00000 0.05007 0.00000 0.00000 0.00000 53 3PY 0.01201 0.00000 0.00204 0.00000 -0.00071 54 3PZ 0.00000 0.00000 0.00000 0.01632 0.00000 55 4XX -0.00089 0.00000 -0.00071 0.00000 0.00002 56 4YY 0.00372 0.00000 0.00108 0.00000 -0.00006 57 4ZZ -0.00191 0.00000 -0.00198 0.00000 0.00001 58 4XY 0.00000 0.00132 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 61 5 H 1S 0.04384 0.00879 0.01008 0.02195 -0.00032 62 2S 0.03818 0.00851 0.00799 0.01782 0.00038 63 6 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 64 2S -0.01671 -0.00040 -0.01356 0.00063 0.00011 65 7 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 66 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 67 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 68 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 69 2PZ -0.00006 -0.00082 0.00000 -0.00147 0.00000 70 3S 0.00091 -0.00256 0.00000 -0.00279 -0.00001 71 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 72 3PY 0.00000 0.00000 -0.00011 -0.00001 0.00000 73 3PZ 0.00016 -0.00388 0.00000 -0.00336 -0.00008 74 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 75 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 76 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 8 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 81 2S 0.00037 -0.00054 0.00033 0.00004 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 83 2S -0.00001 -0.00032 -0.00004 -0.00034 0.00000 84 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 85 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 86 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 87 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 88 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 89 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 90 3PZ -0.00140 -0.00578 -0.00167 -0.00532 0.00001 91 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 93 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 97 10 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 98 2S 0.00020 0.00026 0.00032 0.00051 0.00000 99 11 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 100 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 101 12 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 102 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 103 13 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 104 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 105 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 106 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 107 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 108 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 109 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 110 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 111 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 112 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 113 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 114 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 117 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 120 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 121 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 122 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 123 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 124 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 125 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 126 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 127 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 128 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00004 0.00032 0.00001 0.00008 0.00000 135 16 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 136 2S -0.00179 0.00120 -0.00005 -0.00002 0.00001 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 139 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 140 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 141 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 142 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 143 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 144 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 145 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 146 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00002 0.00001 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 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 153 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 154 2PX 0.00035 0.00045 -0.00005 0.00016 0.00000 155 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 156 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 157 3S 0.00222 -0.00920 -0.00016 0.00283 0.00008 158 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 159 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 160 3PZ -0.00185 -0.00171 -0.00019 -0.00104 0.00019 161 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 162 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 163 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 166 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 167 19 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 168 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 169 20 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 170 2S 0.00094 0.00158 0.00035 0.00037 0.00000 171 21 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 172 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 173 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 174 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 175 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 176 3S -0.00439 -0.00237 -0.00184 -0.00023 0.00003 177 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 178 3PY -0.00133 0.00214 -0.00002 -0.00241 0.00000 179 3PZ -0.00199 -0.00093 -0.00161 0.00010 0.00001 180 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 181 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 182 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 184 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 185 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 186 22 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 187 2S 0.00028 0.00003 0.00029 0.00014 0.00000 188 23 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 189 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00017 0.00107 13 4XY 0.00000 0.00000 0.00080 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 2 C 1S 0.00001 -0.00010 -0.00002 -0.00003 -0.00013 17 2S -0.00043 0.00150 0.00018 0.00035 0.00136 18 2PX -0.00006 0.00067 0.00022 0.00073 0.00045 19 2PY -0.00024 0.00179 0.00000 0.00036 -0.00002 20 2PZ -0.00065 -0.00083 0.00048 0.00039 0.00154 21 3S -0.00069 0.00222 0.00007 0.00003 0.00071 22 3PX -0.00021 0.00072 0.00025 0.00050 0.00006 23 3PY -0.00055 0.00085 0.00001 0.00001 0.00004 24 3PZ -0.00034 -0.00109 0.00014 0.00004 0.00008 25 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 26 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 27 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 28 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 29 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00004 30 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 34 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 35 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 36 3S 0.00012 0.00002 0.00000 0.00001 0.00022 37 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 38 3PY 0.00017 0.00005 -0.00001 0.00000 0.00021 39 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 47 2S 0.00350 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00210 0.00000 0.00000 49 2PY 0.00213 -0.00132 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00372 -0.00191 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 53 3PY 0.00108 -0.00198 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 61 5 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 62 2S -0.00119 0.00217 0.00018 0.00026 0.00060 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00016 0.00015 0.00009 0.00000 0.00028 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 70 3S -0.00004 0.00011 0.00000 0.00002 0.00000 71 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 73 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 88 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 90 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 102 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 157 3S -0.00012 0.00015 0.00000 0.00009 0.00000 158 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 160 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 177 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 178 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 179 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.01302 0.32316 18 2PX 0.00000 0.00000 0.35994 19 2PY 0.00000 0.00000 0.00000 0.40872 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38741 21 3S -0.03768 0.23764 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10673 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 25 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 26 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 27 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 37 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 38 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 48 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 49 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 50 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 51 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 52 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 53 3PY 0.00009 -0.00205 -0.00027 -0.00537 0.00097 54 3PZ -0.00010 0.00057 -0.00014 0.00032 0.00043 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 62 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00001 0.00019 0.00033 65 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 67 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 68 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 69 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 70 3S 0.00019 0.00029 0.00460 0.00173 0.00043 71 3PX 0.00012 -0.00169 0.00512 0.00186 0.00770 72 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 73 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 74 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 75 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 77 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 78 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 79 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 80 8 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 81 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00350 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 84 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 85 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 86 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 87 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 88 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 89 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 90 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00005 0.00006 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00196 0.03101 0.00194 0.09569 0.00083 102 2S -0.00122 0.01284 0.00095 0.06306 0.00008 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 109 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 110 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 111 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00003 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 153 2S -0.00021 0.00526 0.01251 0.00420 0.00914 154 2PX -0.00081 0.01639 0.01543 0.00963 0.02105 155 2PY -0.00019 0.00388 0.00935 -0.00062 0.00448 156 2PZ -0.00047 0.00908 0.01928 0.00519 0.00372 157 3S 0.00046 0.00527 0.01422 0.00999 0.01299 158 3PX -0.00074 0.01273 0.00185 0.00589 0.01210 159 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 160 3PZ -0.00038 0.00714 0.01299 0.00306 -0.00201 161 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 162 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 163 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 164 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 165 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 166 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 167 19 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 168 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 169 20 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 170 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 173 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 174 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 175 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 176 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 177 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 178 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 179 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00008 0.00001 0.00016 0.00016 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00006 0.00021 0.00011 0.00000 21 22 23 24 25 21 3S 0.31796 22 3PX 0.00000 0.11480 23 3PY 0.00000 0.00000 0.06072 24 3PZ 0.00000 0.00000 0.00000 0.10190 25 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 26 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 32 2S -0.00086 0.00000 -0.00069 0.00000 0.00000 33 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 34 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00482 0.00000 -0.00173 0.00000 0.00000 37 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 38 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 47 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 48 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 49 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 50 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 51 3S -0.00103 -0.00067 -0.00699 0.00341 -0.00009 52 3PX 0.00001 -0.00431 -0.00010 -0.00091 -0.00001 53 3PY -0.00372 -0.00149 -0.00236 0.00226 -0.00019 54 3PZ -0.00096 -0.00068 0.00047 -0.00075 -0.00003 55 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 56 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 57 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 58 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 59 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 61 5 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 62 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 63 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 64 2S 0.00160 0.00002 0.00097 0.00235 0.00000 65 7 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 66 2S -0.00042 0.00022 0.00050 0.00164 0.00004 67 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 68 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 69 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 70 3S 0.00510 0.00666 0.00275 0.00512 0.00023 71 3PX -0.00093 0.00518 0.00187 0.01335 0.00045 72 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 73 3PZ 0.00746 0.01398 0.00240 -0.00060 0.00034 74 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 75 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 76 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 77 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 78 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 79 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 80 8 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 81 2S -0.00765 -0.00799 0.00015 -0.00894 -0.00008 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 84 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 85 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 86 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 87 3S -0.00177 -0.00093 -0.00113 -0.00043 -0.00001 88 3PX 0.00011 -0.00059 0.00097 -0.00094 -0.00002 89 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 90 3PZ -0.00072 -0.00159 0.00065 -0.00004 0.00001 91 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 93 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 94 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 95 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 96 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 98 2S 0.00026 0.00073 0.00006 0.00092 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 101 12 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 102 2S 0.02130 -0.00060 0.04340 -0.00035 -0.00217 103 13 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 104 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 105 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 106 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 107 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 108 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 109 3PX -0.00682 -0.01004 -0.00059 -0.00203 0.00012 110 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 111 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 112 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 113 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 114 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 116 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 120 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 124 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 125 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 126 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 127 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 135 16 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 136 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 139 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 143 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 144 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 145 3PZ -0.00001 0.00003 -0.00006 0.00003 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 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 153 2S 0.00388 0.00558 0.00301 0.00453 0.00073 154 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 155 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 156 2PZ 0.01103 0.00697 0.00176 -0.00164 0.00115 157 3S -0.00921 0.00006 0.00604 0.00745 0.00186 158 3PX 0.00556 -0.00475 0.00058 0.00672 -0.00063 159 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 160 3PZ 0.00618 0.00738 0.00054 -0.00173 0.00099 161 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 162 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 163 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 164 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 165 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 166 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 167 19 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 168 2S 0.00030 -0.01846 0.00080 0.00093 0.00097 169 20 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 170 2S -0.01233 0.00418 -0.00036 -0.01456 -0.00037 171 21 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 172 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 173 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 174 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 175 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 176 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 177 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 178 3PY -0.00436 -0.00073 -0.00396 -0.00205 -0.00019 179 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 180 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 181 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 182 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 183 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 184 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 186 22 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 187 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 188 23 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 189 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00025 0.00133 28 4XY 0.00000 0.00000 0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00093 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 50 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 52 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 53 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 54 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 62 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 0.00001 0.00008 0.00001 67 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 68 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 69 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 70 3S -0.00026 0.00013 0.00005 0.00025 0.00002 71 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 72 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 73 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 81 2S -0.00004 0.00022 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00004 0.00001 0.00000 0.00002 0.00001 88 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 89 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 90 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 102 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 153 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 154 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 155 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 156 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 157 3S -0.00154 0.00016 0.00022 0.00071 0.00022 158 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 159 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 160 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 161 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 162 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 163 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 164 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 165 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 166 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 168 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 169 20 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 170 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 177 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 178 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 179 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.01302 0.32316 33 2PX 0.00000 0.00000 0.35994 34 2PY 0.00000 0.00000 0.00000 0.40872 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38741 36 3S -0.03768 0.23764 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10672 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 40 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 42 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 47 2S -0.00058 0.01165 0.00306 0.00912 0.03058 48 2PX -0.00017 0.00256 0.00941 0.00032 0.01713 49 2PY -0.00061 0.00938 0.00141 -0.00045 0.02538 50 2PZ -0.00214 0.03103 0.01353 0.02418 0.03246 51 3S 0.00077 0.00450 0.00095 0.01001 0.01354 52 3PX 0.00021 -0.00032 0.01836 -0.00098 0.00730 53 3PY -0.00044 0.00423 0.00039 0.00110 0.01386 54 3PZ -0.00036 0.01359 0.00486 0.00776 0.00066 55 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 56 4YY 0.00001 -0.00043 -0.00007 -0.00024 -0.00065 57 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 58 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 59 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 60 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00001 0.00019 0.00033 63 6 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 64 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 67 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 69 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 70 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 71 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 72 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 73 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00002 0.00005 0.00006 0.00009 82 9 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 84 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 85 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 86 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 87 3S 0.00019 0.00029 0.00460 0.00173 0.00043 88 3PX 0.00012 -0.00169 0.00512 0.00186 0.00770 89 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 90 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 91 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 92 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 93 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 94 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 95 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 96 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 97 10 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 98 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00350 99 11 H 1S -0.00196 0.03101 0.00194 0.09569 0.00083 100 2S -0.00122 0.01284 0.00095 0.06305 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00003 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 137 17 O 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 -0.00003 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 142 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 143 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 144 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 145 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 146 4XX 0.00000 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 154 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 155 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 156 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 157 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 158 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 159 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 160 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00006 0.00021 0.00011 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00008 0.00001 0.00016 0.00016 171 21 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 172 2S -0.00021 0.00526 0.01251 0.00420 0.00914 173 2PX -0.00081 0.01639 0.01543 0.00963 0.02105 174 2PY -0.00019 0.00388 0.00935 -0.00062 0.00448 175 2PZ -0.00047 0.00908 0.01928 0.00519 0.00372 176 3S 0.00046 0.00527 0.01422 0.00999 0.01299 177 3PX -0.00074 0.01273 0.00185 0.00589 0.01210 178 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 179 3PZ -0.00038 0.00714 0.01299 0.00306 -0.00201 180 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 181 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 182 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 183 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 184 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 185 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 186 22 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 187 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 188 23 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 189 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 36 37 38 39 40 36 3S 0.31796 37 3PX 0.00000 0.11479 38 3PY 0.00000 0.00000 0.06072 39 3PZ 0.00000 0.00000 0.00000 0.10190 40 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 47 2S 0.01317 0.00051 0.00697 0.01742 -0.00053 48 2PX 0.00072 0.02021 -0.00091 0.00899 0.00006 49 2PY 0.00611 0.00050 -0.00052 0.01136 -0.00018 50 2PZ 0.03379 0.00594 0.01045 0.00298 -0.00082 51 3S -0.01642 0.00010 0.00379 0.00294 -0.00034 52 3PX -0.00311 0.03463 -0.00164 0.00639 -0.00035 53 3PY 0.00208 -0.00070 0.00153 0.01037 -0.00047 54 3PZ 0.01382 0.00466 0.00395 0.00040 0.00005 55 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 56 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 57 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 58 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 59 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 60 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 61 5 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 62 2S 0.00160 0.00002 0.00097 0.00235 0.00000 63 6 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 64 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 67 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 68 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 69 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 70 3S -0.00177 -0.00093 -0.00113 -0.00043 -0.00001 71 3PX 0.00011 -0.00059 0.00097 -0.00094 -0.00002 72 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 73 3PZ -0.00072 -0.00159 0.00065 -0.00004 0.00001 74 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 76 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 77 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 78 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 79 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 80 8 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 81 2S 0.00026 0.00073 0.00006 0.00092 0.00000 82 9 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 83 2S -0.00042 0.00022 0.00050 0.00164 0.00004 84 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 85 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 86 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 87 3S 0.00510 0.00666 0.00275 0.00512 0.00023 88 3PX -0.00093 0.00518 0.00187 0.01335 0.00045 89 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 90 3PZ 0.00746 0.01398 0.00240 -0.00060 0.00034 91 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 92 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 93 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 94 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 95 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 96 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 97 10 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 98 2S -0.00765 -0.00799 0.00015 -0.00894 -0.00008 99 11 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 100 2S 0.02130 -0.00060 0.04340 -0.00035 -0.00217 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 105 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 106 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 109 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 110 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 111 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 120 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 124 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 125 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 126 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 127 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 135 16 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 136 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 139 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 140 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 141 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 142 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 143 3PX -0.00682 -0.01004 -0.00059 -0.00203 0.00012 144 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 145 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 146 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 147 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 148 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 152 18 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 153 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 154 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 155 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 156 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 157 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 158 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 159 3PY -0.00436 -0.00073 -0.00396 -0.00206 -0.00019 160 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 161 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 162 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 163 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 164 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 165 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 166 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 167 19 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 168 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 169 20 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 170 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 171 21 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 172 2S 0.00388 0.00558 0.00301 0.00453 0.00073 173 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 174 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 175 2PZ 0.01103 0.00697 0.00176 -0.00164 0.00115 176 3S -0.00921 0.00006 0.00604 0.00745 0.00186 177 3PX 0.00556 -0.00475 0.00058 0.00672 -0.00063 178 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 179 3PZ 0.00618 0.00738 0.00054 -0.00173 0.00099 180 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 181 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 182 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 183 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 184 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 185 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 186 22 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 187 2S -0.01233 0.00418 -0.00036 -0.01455 -0.00037 188 23 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 189 2S 0.00030 -0.01846 0.00080 0.00093 0.00097 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00025 0.00133 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 47 2S -0.00043 0.00173 0.00016 0.00036 0.00130 48 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 49 2PY -0.00022 0.00179 0.00000 0.00026 -0.00003 50 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 51 3S -0.00140 0.00251 0.00005 0.00010 0.00034 52 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 53 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 54 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 57 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 58 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 60 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 64 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00004 0.00001 0.00000 0.00002 0.00001 71 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 72 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 73 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00001 0.00001 0.00008 0.00001 84 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 85 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 86 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 87 3S -0.00026 0.00013 0.00005 0.00025 0.00002 88 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 89 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 90 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 91 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 98 2S -0.00004 0.00022 0.00000 0.00006 0.00000 99 11 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 100 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 158 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 159 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 160 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 172 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 173 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 174 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 175 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 176 3S -0.00154 0.00016 0.00022 0.00071 0.00022 177 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 178 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 179 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 180 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 181 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 182 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 183 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 184 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 185 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 187 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 188 23 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 189 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.01349 0.32502 48 2PX 0.00000 0.00000 0.36340 49 2PY 0.00000 0.00000 0.00000 0.41333 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 51 3S -0.02978 0.19850 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12722 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07064 55 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 62 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00191 63 6 H 1S -0.00202 0.03148 0.01813 0.02480 0.05555 64 2S -0.00127 0.01258 0.01204 0.01573 0.03693 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 70 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 71 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 72 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 73 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 84 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 87 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 88 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 89 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 90 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 99 11 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 100 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00051 0.00003 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 110 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 124 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 125 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 126 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 137 17 O 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 -0.00004 -0.00014 0.00000 -0.00011 143 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 144 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 145 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 157 3S 0.00002 -0.00042 -0.00039 -0.00030 -0.00020 158 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 159 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 160 3PZ 0.00001 -0.00017 -0.00020 -0.00030 0.00004 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 173 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 176 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 177 3PX 0.00006 -0.00109 0.00015 0.00003 -0.00344 178 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 179 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 180 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00013 0.00022 0.00002 0.00019 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 51 52 53 54 55 51 3S 0.24262 52 3PX 0.00000 0.15162 53 3PY 0.00000 0.00000 0.05597 54 3PZ 0.00000 0.00000 0.00000 0.06052 55 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00036 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 62 2S -0.01671 -0.00040 -0.01356 0.00063 0.00011 63 6 H 1S 0.04384 0.00879 0.01008 0.02195 -0.00032 64 2S 0.03818 0.00851 0.00799 0.01782 0.00038 65 7 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 66 2S -0.00001 -0.00032 -0.00003 -0.00034 0.00000 67 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 68 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 69 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 70 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 71 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 72 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 73 3PZ -0.00140 -0.00578 -0.00167 -0.00532 0.00001 74 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 75 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 76 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 80 8 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 81 2S 0.00020 0.00026 0.00032 0.00051 0.00000 82 9 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 83 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 84 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 85 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 86 2PZ -0.00006 -0.00082 0.00000 -0.00147 0.00000 87 3S 0.00091 -0.00256 0.00000 -0.00279 -0.00001 88 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 89 3PY 0.00000 0.00000 -0.00011 -0.00001 0.00000 90 3PZ 0.00016 -0.00388 0.00000 -0.00336 -0.00008 91 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 92 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 93 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 97 10 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 98 2S 0.00037 -0.00054 0.00033 0.00004 0.00000 99 11 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 100 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 101 12 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 102 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 105 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 106 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 107 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 108 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 109 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 110 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 111 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 112 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 120 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 121 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 122 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 123 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 124 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 125 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 126 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 127 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 128 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00004 0.00032 0.00001 0.00008 0.00000 135 16 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 136 2S -0.00179 0.00120 -0.00005 -0.00002 0.00001 137 17 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 139 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 140 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 141 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 142 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 143 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 144 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 145 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 146 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 148 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 151 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 153 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 154 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 155 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 156 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 157 3S -0.00439 -0.00237 -0.00184 -0.00023 0.00003 158 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 159 3PY -0.00133 0.00214 -0.00002 -0.00241 0.00000 160 3PZ -0.00199 -0.00093 -0.00161 0.00010 0.00001 161 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 162 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 163 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 164 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 165 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 166 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 167 19 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 168 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 169 20 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 170 2S 0.00028 0.00003 0.00029 0.00014 0.00000 171 21 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 172 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 173 2PX 0.00035 0.00045 -0.00005 0.00016 0.00000 174 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 175 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 176 3S 0.00222 -0.00920 -0.00016 0.00283 0.00008 177 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 178 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 179 3PZ -0.00185 -0.00171 -0.00019 -0.00104 0.00019 180 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 181 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 182 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 183 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 185 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 186 22 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 187 2S 0.00094 0.00158 0.00035 0.00037 0.00000 188 23 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 189 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00017 0.00107 58 4XY 0.00000 0.00000 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00016 0.00015 0.00009 0.00000 0.00028 63 6 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 64 2S -0.00119 0.00217 0.00018 0.00026 0.00060 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 71 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 73 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 87 3S -0.00004 0.00011 0.00000 0.00002 0.00000 88 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 90 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 100 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00000 0.00000 0.00000 137 17 O 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 -0.00001 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 158 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 159 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 160 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00001 0.00000 173 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 176 3S -0.00012 0.00015 0.00000 0.00009 0.00000 177 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 178 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 179 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.11550 0.16461 63 6 H 1S -0.00001 -0.00091 0.21712 64 2S -0.00091 -0.00540 0.11550 0.16461 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05292 66 2S 0.00000 0.00002 0.00000 0.00000 -0.01378 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 70 3S -0.00001 -0.00027 0.00001 0.00019 -0.03308 71 3PX 0.00004 0.00048 0.00000 -0.00005 0.00000 72 3PY 0.00002 0.00021 0.00001 0.00018 0.00000 73 3PZ -0.00003 0.00005 0.00001 0.00019 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00100 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00140 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00111 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00238 81 2S 0.00000 -0.00017 0.00000 0.00001 -0.00168 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00002 -0.00062 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00277 86 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 87 3S 0.00001 0.00019 -0.00001 -0.00027 0.00035 88 3PX 0.00000 -0.00005 0.00004 0.00048 0.00000 89 3PY 0.00001 0.00018 0.00002 0.00021 -0.00001 90 3PZ 0.00001 0.00019 -0.00003 0.00005 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00020 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.00000 100 2S 0.00000 -0.00014 -0.00100 -0.00541 0.00000 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00100 -0.00541 0.00000 -0.00014 0.00002 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 108 3S 0.00000 0.00024 0.00000 -0.00001 0.00067 109 3PX -0.00001 0.00005 0.00000 -0.00002 -0.00228 110 3PY 0.00000 0.00000 0.00000 0.00001 -0.00073 111 3PZ -0.00004 -0.00013 0.00000 -0.00003 -0.00075 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00010 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 -0.00013 -0.00001 -0.00013 0.00007 124 3PX 0.00000 0.00002 0.00000 0.00002 0.00020 125 3PY 0.00001 0.00011 0.00001 0.00011 0.00001 126 3PZ -0.00004 -0.00018 -0.00004 -0.00018 0.00011 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00004 0.00000 0.00004 0.00000 136 2S 0.00013 0.00095 0.00013 0.00095 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00024 -0.00001 143 3PX 0.00000 -0.00002 -0.00001 0.00005 0.00003 144 3PY 0.00000 0.00001 0.00000 0.00000 0.00010 145 3PZ 0.00000 -0.00003 -0.00004 -0.00013 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 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00022 0.00000 0.00000 0.00000 157 3S 0.00007 0.00129 0.00000 -0.00001 0.00004 158 3PX 0.00012 0.00155 0.00000 -0.00004 0.00009 159 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 160 3PZ 0.00008 0.00141 0.00000 -0.00007 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00002 0.00000 0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00017 0.00000 0.00002 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00008 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00017 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 176 3S 0.00000 -0.00001 0.00007 0.00129 0.00000 177 3PX 0.00000 -0.00004 0.00012 0.00155 0.00000 178 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 179 3PZ 0.00000 -0.00007 0.00008 0.00141 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00017 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 66 67 68 69 70 66 2S 0.33277 67 2PX 0.00000 0.34116 68 2PY 0.00000 0.00000 0.42501 69 2PZ 0.00000 0.00000 0.00000 0.38255 70 3S 0.22571 0.00000 0.00000 0.00000 0.31736 71 3PX 0.00000 0.08945 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06492 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10083 0.00000 74 4XX -0.00784 0.00000 0.00000 0.00000 -0.00580 75 4YY 0.00046 0.00000 0.00000 0.00000 0.00066 76 4ZZ -0.00521 0.00000 0.00000 0.00000 -0.00363 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03801 0.00905 0.04462 0.04671 0.05124 81 2S 0.02001 0.00310 0.02485 0.02929 0.02964 82 9 C 1S -0.00062 0.00000 -0.00277 0.00000 0.00035 83 2S 0.01362 0.00000 0.04240 0.00000 0.00827 84 2PX 0.00000 0.01277 0.00000 0.00000 0.00000 85 2PY 0.04240 0.00000 0.09860 0.00000 0.03481 86 2PZ 0.00000 0.00000 0.00000 0.01318 0.00000 87 3S 0.00827 0.00000 0.03481 0.00000 -0.02541 88 3PX 0.00000 0.01836 0.00000 0.00000 0.00000 89 3PY 0.01015 0.00000 0.01763 0.00000 -0.00581 90 3PZ 0.00000 0.00000 0.00000 0.02090 0.00000 91 4XX -0.00061 0.00000 -0.00170 0.00000 -0.00116 92 4YY 0.00344 0.00000 0.00304 0.00000 0.00356 93 4ZZ -0.00059 0.00000 -0.00119 0.00000 -0.00183 94 4XY 0.00000 0.00181 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 97 10 H 1S -0.00015 -0.00001 -0.00040 0.00000 -0.00373 98 2S -0.00317 -0.00026 -0.00563 -0.00045 -0.01292 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00002 0.00000 0.00008 0.00001 0.00066 101 12 H 1S -0.00001 -0.00003 -0.00003 -0.00001 -0.00086 102 2S -0.00037 -0.00091 -0.00095 -0.00047 -0.00526 103 13 O 1S -0.00005 -0.00046 -0.00005 -0.00020 0.00139 104 2S 0.00089 0.00862 0.00146 0.00381 -0.02084 105 2PX 0.01233 0.02103 0.00674 0.01645 0.00471 106 2PY 0.00223 0.00644 -0.00060 0.00248 0.00326 107 2PZ 0.00346 0.01579 0.00228 0.00093 0.00458 108 3S -0.00641 0.01284 -0.00336 0.00506 -0.06870 109 3PX 0.02482 0.01630 0.00820 0.01788 0.00390 110 3PY 0.00670 0.01007 -0.00376 0.00432 0.00895 111 3PZ 0.00586 0.01637 0.00300 -0.00307 0.01096 112 4XX 0.00141 -0.00071 0.00104 0.00145 0.00214 113 4YY 0.00014 0.00063 0.00000 0.00029 0.00077 114 4ZZ -0.00004 0.00013 0.00034 -0.00024 0.00050 115 4XY 0.00092 0.00112 0.00017 0.00096 0.00024 116 4XZ 0.00115 0.00076 0.00033 -0.00008 0.00034 117 4YZ 0.00028 0.00099 0.00011 0.00001 0.00011 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 119 2S -0.00011 -0.00027 -0.00014 -0.00004 -0.00066 120 2PX -0.00035 -0.00045 -0.00014 -0.00031 -0.00286 121 2PY -0.00001 -0.00033 0.00000 -0.00019 0.00053 122 2PZ -0.00018 -0.00037 -0.00010 -0.00004 -0.00176 123 3S -0.00071 -0.00273 -0.00123 -0.00007 0.00153 124 3PX -0.00240 -0.00054 -0.00080 -0.00217 -0.00654 125 3PY -0.00020 -0.00213 -0.00001 -0.00100 0.00090 126 3PZ -0.00156 -0.00185 -0.00062 -0.00004 -0.00231 127 4XX 0.00004 0.00012 -0.00001 0.00007 0.00003 128 4YY -0.00001 -0.00005 0.00000 -0.00003 -0.00022 129 4ZZ 0.00001 0.00005 -0.00001 0.00001 0.00019 130 4XY 0.00001 0.00001 0.00000 0.00002 0.00001 131 4XZ 0.00000 0.00005 0.00000 0.00002 -0.00008 132 4YZ 0.00000 0.00002 0.00000 -0.00001 0.00001 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 134 2S 0.00016 0.00074 0.00003 -0.00002 -0.00009 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 136 2S 0.00002 0.00018 0.00001 0.00017 0.00139 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 138 2S -0.00002 -0.00004 -0.00006 -0.00001 0.00201 139 2PX -0.00003 0.00006 -0.00013 -0.00004 -0.00051 140 2PY -0.00014 -0.00010 -0.00028 -0.00002 -0.00409 141 2PZ 0.00000 -0.00004 -0.00010 0.00001 0.00004 142 3S -0.00001 -0.00113 0.00107 -0.00069 0.01258 143 3PX -0.00068 0.00058 -0.00143 -0.00081 -0.00224 144 3PY -0.00301 -0.00164 -0.00331 -0.00028 -0.01632 145 3PZ 0.00000 -0.00089 -0.00141 -0.00040 0.00063 146 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00000 147 4YY -0.00003 -0.00002 -0.00005 0.00002 -0.00057 148 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 149 4XY 0.00002 0.00002 0.00010 0.00000 -0.00001 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00001 0.00004 0.00000 0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 153 2S -0.00001 -0.00005 0.00000 0.00000 -0.00055 154 2PX -0.00004 -0.00015 0.00000 -0.00001 -0.00145 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 156 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 157 3S -0.00081 -0.00106 -0.00003 -0.00010 -0.00380 158 3PX -0.00137 -0.00054 -0.00003 -0.00024 -0.00531 159 3PY 0.00001 0.00007 -0.00016 0.00000 0.00012 160 3PZ -0.00007 -0.00002 0.00000 -0.00022 -0.00036 161 4XX 0.00000 0.00004 0.00000 0.00000 0.00021 162 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 163 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 168 2S 0.00003 0.00016 0.00001 0.00002 0.00068 169 20 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00053 170 2S -0.00014 -0.00070 0.00000 0.00020 -0.00250 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 172 2S 0.00000 -0.00001 0.00000 0.00000 -0.00013 173 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00028 174 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 176 3S -0.00006 -0.00094 0.00007 -0.00011 -0.00163 177 3PX 0.00000 -0.00036 -0.00001 -0.00002 -0.00044 178 3PY -0.00001 -0.00006 -0.00003 0.00001 -0.00054 179 3PZ 0.00001 0.00008 0.00001 -0.00007 0.00018 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 187 2S 0.00003 0.00009 -0.00002 -0.00002 0.00050 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00000 0.00005 71 72 73 74 75 71 3PX 0.09924 72 3PY 0.00000 0.05250 73 3PZ 0.00000 0.00000 0.10079 74 4XX 0.00000 0.00000 0.00000 0.00279 75 4YY 0.00000 0.00000 0.00000 -0.00032 0.00119 76 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00005 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00404 0.01226 0.02205 -0.00146 0.00012 81 2S -0.00037 0.00789 0.02379 -0.00268 0.00014 82 9 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.00026 83 2S 0.00000 0.01015 0.00000 -0.00061 0.00344 84 2PX 0.01836 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01763 0.00000 -0.00170 0.00304 86 2PZ 0.00000 0.00000 0.02090 0.00000 0.00000 87 3S 0.00000 -0.00581 0.00000 -0.00116 0.00356 88 3PX 0.02338 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00146 0.00000 -0.00171 0.00131 90 3PZ 0.00000 0.00000 0.03145 0.00000 0.00000 91 4XX 0.00000 -0.00171 0.00000 0.00004 -0.00003 92 4YY 0.00000 0.00131 0.00000 -0.00003 -0.00002 93 4ZZ 0.00000 -0.00069 0.00000 0.00000 -0.00004 94 4XY 0.00097 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00110 0.00000 0.00000 97 10 H 1S -0.00007 -0.00411 0.00000 0.00000 0.00000 98 2S -0.00012 -0.00998 -0.00028 0.00026 -0.00032 99 11 H 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 100 2S 0.00005 0.00074 0.00002 0.00000 0.00000 101 12 H 1S -0.00095 0.00036 -0.00025 0.00000 0.00000 102 2S -0.00376 0.00076 -0.00182 -0.00006 0.00011 103 13 O 1S 0.00022 -0.00029 0.00040 -0.00006 0.00000 104 2S -0.00404 0.00311 -0.00486 0.00152 -0.00016 105 2PX 0.00139 0.00125 0.00397 -0.00065 -0.00043 106 2PY -0.00022 0.00484 0.00029 0.00109 0.00014 107 2PZ 0.00770 0.00089 -0.00148 0.00373 -0.00025 108 3S -0.00668 0.00313 -0.01217 0.00241 -0.00001 109 3PX -0.00058 0.00099 0.00298 -0.00156 -0.00129 110 3PY -0.00057 0.01227 0.00081 0.00168 -0.00053 111 3PZ 0.00931 0.00178 -0.00778 0.00590 -0.00084 112 4XX -0.00106 0.00054 0.00115 -0.00006 -0.00001 113 4YY -0.00001 -0.00025 0.00026 0.00011 -0.00004 114 4ZZ 0.00104 0.00009 -0.00044 -0.00001 0.00001 115 4XY 0.00002 0.00018 0.00008 -0.00003 0.00001 116 4XZ 0.00002 0.00002 0.00014 0.00004 -0.00002 117 4YZ 0.00019 0.00008 0.00001 0.00015 0.00000 118 14 C 1S 0.00014 0.00006 0.00000 0.00000 0.00000 119 2S -0.00172 -0.00084 0.00052 0.00001 -0.00001 120 2PX -0.00159 0.00006 -0.00087 0.00006 -0.00002 121 2PY -0.00191 -0.00080 -0.00085 0.00000 0.00000 122 2PZ -0.00186 0.00009 0.00002 0.00003 -0.00001 123 3S -0.00475 -0.00240 0.00295 -0.00003 -0.00007 124 3PX 0.00006 0.00019 -0.00302 -0.00003 -0.00016 125 3PY -0.00245 -0.00035 -0.00065 -0.00016 0.00003 126 3PZ -0.00241 -0.00042 -0.00001 0.00040 -0.00011 127 4XX 0.00037 0.00001 0.00016 -0.00001 0.00000 128 4YY -0.00045 0.00006 -0.00027 0.00000 0.00000 129 4ZZ 0.00026 -0.00009 0.00013 0.00001 0.00000 130 4XY -0.00011 -0.00005 -0.00003 0.00000 0.00000 131 4XZ 0.00001 0.00001 0.00002 0.00001 0.00000 132 4YZ 0.00001 -0.00004 -0.00002 0.00001 0.00000 133 15 H 1S 0.00028 -0.00002 0.00003 0.00000 0.00000 134 2S 0.00331 0.00025 -0.00055 -0.00010 0.00001 135 16 H 1S 0.00014 -0.00008 0.00020 0.00000 0.00000 136 2S 0.00097 -0.00027 0.00093 0.00008 0.00000 137 17 O 1S 0.00002 -0.00014 -0.00001 0.00000 0.00000 138 2S -0.00029 0.00153 0.00038 0.00000 0.00000 139 2PX 0.00031 -0.00035 -0.00009 0.00000 0.00001 140 2PY 0.00074 -0.00404 0.00076 0.00000 0.00002 141 2PZ -0.00067 -0.00095 -0.00043 0.00000 0.00000 142 3S -0.00203 0.01009 -0.00082 -0.00008 0.00012 143 3PX -0.00029 -0.00051 -0.00095 -0.00004 0.00012 144 3PY 0.00151 -0.01025 0.00234 -0.00009 0.00035 145 3PZ -0.00269 -0.00331 -0.00324 0.00005 0.00003 146 4XX -0.00005 -0.00022 0.00015 0.00000 0.00000 147 4YY 0.00000 -0.00053 0.00016 0.00000 0.00000 148 4ZZ 0.00008 -0.00014 -0.00003 0.00000 0.00000 149 4XY 0.00003 0.00006 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 152 18 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 153 2S -0.00058 -0.00002 -0.00015 0.00000 0.00000 154 2PX -0.00096 -0.00007 -0.00041 0.00002 0.00000 155 2PY -0.00001 -0.00007 0.00000 0.00000 0.00000 156 2PZ -0.00002 -0.00001 -0.00008 0.00000 0.00000 157 3S -0.00359 -0.00009 -0.00072 0.00000 0.00000 158 3PX -0.00076 -0.00013 -0.00092 0.00015 0.00001 159 3PY 0.00012 -0.00042 0.00001 0.00000 0.00000 160 3PZ -0.00004 -0.00001 -0.00082 0.00004 0.00000 161 4XX 0.00051 0.00001 0.00009 0.00000 0.00000 162 4YY -0.00012 0.00000 -0.00001 0.00000 0.00000 163 4ZZ -0.00014 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00003 0.00000 -0.00002 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00004 0.00001 0.00001 0.00000 0.00000 168 2S 0.00146 0.00014 0.00034 0.00000 0.00000 169 20 H 1S -0.00048 -0.00017 0.00010 0.00000 0.00000 170 2S -0.00217 -0.00065 0.00063 -0.00006 0.00001 171 21 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 172 2S -0.00060 0.00004 -0.00005 0.00000 0.00000 173 2PX -0.00079 -0.00010 -0.00009 0.00000 0.00000 174 2PY -0.00006 -0.00001 -0.00004 0.00000 0.00000 175 2PZ 0.00007 -0.00002 -0.00005 0.00000 0.00000 176 3S -0.00559 0.00095 -0.00069 -0.00002 0.00000 177 3PX -0.00128 -0.00015 -0.00014 0.00002 -0.00002 178 3PY 0.00027 -0.00012 -0.00002 0.00001 0.00000 179 3PZ 0.00033 -0.00007 -0.00044 0.00000 0.00000 180 4XX 0.00003 0.00000 0.00001 0.00000 0.00000 181 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00002 -0.00005 -0.00001 0.00000 0.00000 187 2S 0.00095 -0.00070 -0.00016 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00033 0.00002 0.00007 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00147 77 4XY 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00176 80 8 H 1S 0.00129 0.00087 0.00053 0.00373 0.21633 81 2S 0.00239 0.00017 0.00010 0.00067 0.10364 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00059 0.00000 0.00000 0.00000 -0.00015 84 2PX 0.00000 0.00181 0.00000 0.00000 -0.00001 85 2PY -0.00119 0.00000 0.00000 0.00000 -0.00040 86 2PZ 0.00000 0.00000 0.00000 0.00223 0.00000 87 3S -0.00183 0.00000 0.00000 0.00000 -0.00373 88 3PX 0.00000 0.00097 0.00000 0.00000 -0.00007 89 3PY -0.00069 0.00000 0.00000 0.00000 -0.00411 90 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 98 2S 0.00024 0.00001 0.00001 0.00019 -0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S -0.00003 0.00000 -0.00001 0.00003 -0.00034 103 13 O 1S 0.00000 -0.00005 -0.00006 -0.00002 0.00000 104 2S -0.00001 0.00098 0.00127 0.00040 -0.00006 105 2PX 0.00089 0.00071 0.00313 0.00088 -0.00004 106 2PY 0.00010 0.00022 0.00094 0.00011 -0.00001 107 2PZ -0.00025 0.00101 -0.00018 -0.00003 -0.00014 108 3S -0.00012 0.00120 0.00092 0.00062 -0.00289 109 3PX 0.00280 0.00014 0.00122 0.00055 -0.00009 110 3PY 0.00019 0.00072 0.00067 0.00036 -0.00014 111 3PZ -0.00159 0.00062 0.00019 0.00005 -0.00282 112 4XX 0.00005 0.00003 0.00007 -0.00001 0.00004 113 4YY 0.00001 0.00002 0.00008 0.00001 0.00000 114 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00006 115 4XY 0.00001 -0.00001 0.00014 -0.00002 0.00001 116 4XZ -0.00001 0.00003 0.00003 -0.00001 0.00007 117 4YZ -0.00001 -0.00002 -0.00001 0.00000 0.00001 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00002 0.00001 0.00001 0.00000 120 2PX 0.00003 0.00004 0.00005 0.00003 0.00000 121 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00002 0.00004 0.00003 0.00001 0.00000 123 3S 0.00008 0.00007 -0.00003 0.00007 0.00012 124 3PX 0.00043 0.00009 0.00008 0.00004 0.00017 125 3PY 0.00008 -0.00008 -0.00005 -0.00004 0.00016 126 3PZ -0.00004 0.00005 -0.00002 0.00002 0.00007 127 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00012 -0.00001 -0.00005 0.00000 -0.00001 137 17 O 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 0.00001 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S 0.00002 0.00001 -0.00002 0.00001 0.00001 143 3PX 0.00007 0.00010 0.00000 0.00007 0.00002 144 3PY 0.00001 0.00016 -0.00003 0.00008 0.00003 145 3PZ -0.00003 0.00003 0.00001 -0.00002 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 0.00000 0.00001 0.00000 -0.00046 158 3PX -0.00002 0.00000 0.00001 0.00000 -0.00025 159 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00009 160 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00032 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00002 0.00000 0.00003 0.00000 0.00067 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 -0.00001 -0.00001 0.00000 0.00002 177 3PX 0.00001 -0.00001 0.00000 0.00000 -0.00001 178 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.13906 82 9 C 1S 0.00020 2.05292 83 2S -0.00317 -0.01378 0.33277 84 2PX -0.00026 0.00000 0.00000 0.34116 85 2PY -0.00563 0.00000 0.00000 0.00000 0.42500 86 2PZ -0.00045 0.00000 0.00000 0.00000 0.00000 87 3S -0.01292 -0.03308 0.22571 0.00000 0.00000 88 3PX -0.00012 0.00000 0.00000 0.08946 0.00000 89 3PY -0.00998 0.00000 0.00000 0.00000 0.06493 90 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00026 -0.00100 -0.00784 0.00000 0.00000 92 4YY -0.00032 -0.00140 0.00046 0.00000 0.00000 93 4ZZ 0.00024 -0.00111 -0.00521 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00019 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00015 -0.00238 0.03801 0.00905 0.04462 98 2S -0.00131 -0.00168 0.02001 0.00310 0.02485 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 100 2S -0.00006 0.00002 -0.00037 -0.00091 -0.00095 101 12 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 0.00000 0.00002 0.00000 0.00008 103 13 O 1S 0.00015 0.00000 0.00000 0.00000 0.00000 104 2S -0.00219 0.00000 -0.00002 -0.00004 -0.00006 105 2PX -0.00059 0.00000 -0.00003 0.00006 -0.00013 106 2PY -0.00015 0.00000 -0.00014 -0.00010 -0.00028 107 2PZ -0.00327 0.00000 0.00000 -0.00004 -0.00010 108 3S -0.01223 -0.00001 -0.00001 -0.00113 0.00107 109 3PX 0.00107 0.00003 -0.00068 0.00058 -0.00143 110 3PY -0.00039 0.00010 -0.00301 -0.00164 -0.00331 111 3PZ -0.01203 0.00000 0.00000 -0.00089 -0.00141 112 4XX 0.00008 0.00000 0.00000 -0.00001 -0.00004 113 4YY 0.00015 0.00000 -0.00003 -0.00002 -0.00005 114 4ZZ 0.00042 0.00000 0.00000 0.00001 -0.00002 115 4XY 0.00003 0.00000 0.00002 0.00002 0.00010 116 4XZ 0.00010 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00004 0.00000 0.00001 0.00001 0.00004 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00017 0.00000 -0.00011 -0.00027 -0.00014 120 2PX 0.00024 0.00000 -0.00035 -0.00045 -0.00014 121 2PY 0.00016 0.00000 -0.00001 -0.00033 0.00000 122 2PZ 0.00023 0.00000 -0.00018 -0.00037 -0.00010 123 3S 0.00113 0.00007 -0.00071 -0.00273 -0.00123 124 3PX 0.00157 0.00020 -0.00240 -0.00054 -0.00080 125 3PY 0.00097 0.00001 -0.00020 -0.00213 -0.00001 126 3PZ 0.00058 0.00011 -0.00156 -0.00185 -0.00062 127 4XX 0.00001 0.00000 0.00004 0.00012 -0.00001 128 4YY 0.00001 0.00000 -0.00001 -0.00005 0.00000 129 4ZZ -0.00002 0.00000 0.00001 0.00005 -0.00001 130 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00007 0.00000 0.00016 0.00074 0.00003 135 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 136 2S -0.00033 0.00000 0.00002 0.00018 0.00001 137 17 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 138 2S 0.00002 -0.00002 0.00089 0.00862 0.00146 139 2PX 0.00007 -0.00023 0.01233 0.02103 0.00674 140 2PY 0.00013 -0.00004 0.00223 0.00645 -0.00060 141 2PZ 0.00000 -0.00008 0.00346 0.01579 0.00228 142 3S 0.00004 0.00067 -0.00641 0.01284 -0.00336 143 3PX 0.00060 -0.00228 0.02482 0.01630 0.00820 144 3PY 0.00116 -0.00073 0.00670 0.01007 -0.00376 145 3PZ -0.00002 -0.00075 0.00586 0.01637 0.00300 146 4XX 0.00000 -0.00010 0.00141 -0.00071 0.00104 147 4YY 0.00002 -0.00001 0.00014 0.00063 0.00000 148 4ZZ -0.00001 0.00000 -0.00004 0.00013 0.00034 149 4XY 0.00000 -0.00008 0.00092 0.00112 0.00017 150 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 151 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00018 0.00000 0.00000 -0.00001 0.00000 154 2PX -0.00007 0.00000 0.00000 -0.00002 0.00000 155 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 157 3S -0.00187 0.00000 -0.00006 -0.00094 0.00007 158 3PX 0.00064 0.00000 0.00000 -0.00036 -0.00001 159 3PY 0.00010 0.00000 -0.00001 -0.00006 -0.00003 160 3PZ -0.00029 0.00000 0.00001 0.00008 0.00001 161 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 168 2S -0.00034 0.00000 0.00000 0.00002 0.00000 169 20 H 1S 0.00089 0.00000 0.00000 0.00000 0.00000 170 2S 0.00707 0.00000 0.00003 0.00009 -0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00000 -0.00001 -0.00005 0.00000 173 2PX 0.00001 0.00000 -0.00004 -0.00015 0.00000 174 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 176 3S 0.00067 0.00004 -0.00081 -0.00106 -0.00003 177 3PX -0.00021 0.00009 -0.00137 -0.00054 -0.00003 178 3PY -0.00007 0.00000 0.00001 0.00007 -0.00016 179 3PZ -0.00023 0.00001 -0.00007 -0.00002 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00004 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00002 0.00000 0.00000 -0.00002 0.00000 187 2S -0.00055 0.00001 -0.00014 -0.00070 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00003 0.00016 0.00001 86 87 88 89 90 86 2PZ 0.38256 87 3S 0.00000 0.31736 88 3PX 0.00000 0.00000 0.09924 89 3PY 0.00000 0.00000 0.00000 0.05250 90 3PZ 0.10083 0.00000 0.00000 0.00000 0.10079 91 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00363 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.04671 0.05124 0.00404 0.01226 0.02206 98 2S 0.02929 0.02964 -0.00037 0.00789 0.02379 99 11 H 1S -0.00001 -0.00086 -0.00095 0.00036 -0.00025 100 2S -0.00047 -0.00526 -0.00376 0.00076 -0.00182 101 12 H 1S 0.00000 0.00003 0.00000 0.00005 -0.00001 102 2S 0.00001 0.00066 0.00005 0.00074 0.00002 103 13 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 104 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 105 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 106 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 107 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 108 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 109 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 110 3PY -0.00028 -0.01632 0.00151 -0.01025 0.00234 111 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 112 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 113 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 114 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 115 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 117 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 118 14 C 1S 0.00000 0.00005 0.00014 0.00006 0.00000 119 2S -0.00004 -0.00066 -0.00172 -0.00084 0.00052 120 2PX -0.00031 -0.00286 -0.00159 0.00006 -0.00087 121 2PY -0.00019 0.00053 -0.00191 -0.00080 -0.00085 122 2PZ -0.00004 -0.00176 -0.00186 0.00009 0.00002 123 3S -0.00007 0.00153 -0.00475 -0.00240 0.00295 124 3PX -0.00217 -0.00654 0.00006 0.00019 -0.00302 125 3PY -0.00100 0.00090 -0.00245 -0.00035 -0.00065 126 3PZ -0.00004 -0.00231 -0.00241 -0.00042 -0.00001 127 4XX 0.00007 0.00003 0.00037 0.00001 0.00016 128 4YY -0.00003 -0.00022 -0.00045 0.00006 -0.00027 129 4ZZ 0.00001 0.00019 0.00026 -0.00009 0.00013 130 4XY 0.00002 0.00001 -0.00011 -0.00005 -0.00003 131 4XZ 0.00002 -0.00008 0.00001 0.00001 0.00002 132 4YZ -0.00001 0.00001 0.00001 -0.00004 -0.00002 133 15 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 134 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 135 16 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 136 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 137 17 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 138 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 139 2PX 0.01644 0.00471 0.00139 0.00125 0.00397 140 2PY 0.00248 0.00326 -0.00022 0.00484 0.00029 141 2PZ 0.00093 0.00457 0.00770 0.00089 -0.00148 142 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 143 3PX 0.01788 0.00390 -0.00058 0.00099 0.00298 144 3PY 0.00432 0.00895 -0.00057 0.01227 0.00081 145 3PZ -0.00307 0.01096 0.00931 0.00178 -0.00778 146 4XX 0.00145 0.00214 -0.00106 0.00054 0.00115 147 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 148 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 149 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 150 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 151 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 152 18 C 1S 0.00000 0.00001 0.00002 0.00000 0.00000 153 2S 0.00000 -0.00013 -0.00060 0.00004 -0.00005 154 2PX 0.00000 -0.00028 -0.00079 -0.00010 -0.00009 155 2PY 0.00000 -0.00006 -0.00006 -0.00001 -0.00004 156 2PZ 0.00000 0.00003 0.00007 -0.00002 -0.00005 157 3S -0.00011 -0.00163 -0.00559 0.00095 -0.00069 158 3PX -0.00002 -0.00044 -0.00128 -0.00015 -0.00014 159 3PY 0.00001 -0.00054 0.00027 -0.00012 -0.00002 160 3PZ -0.00007 0.00018 0.00033 -0.00007 -0.00044 161 4XX 0.00000 0.00000 0.00003 0.00000 0.00001 162 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 164 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00005 0.00033 0.00002 0.00007 169 20 H 1S 0.00000 0.00003 0.00002 -0.00005 -0.00001 170 2S -0.00002 0.00050 0.00095 -0.00070 -0.00016 171 21 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000 172 2S 0.00000 -0.00055 -0.00058 -0.00002 -0.00015 173 2PX -0.00001 -0.00145 -0.00096 -0.00007 -0.00041 174 2PY 0.00000 0.00001 -0.00001 -0.00007 0.00000 175 2PZ 0.00000 -0.00015 -0.00002 -0.00001 -0.00008 176 3S -0.00010 -0.00380 -0.00359 -0.00009 -0.00072 177 3PX -0.00024 -0.00531 -0.00076 -0.00013 -0.00092 178 3PY 0.00000 0.00012 0.00012 -0.00042 0.00001 179 3PZ -0.00022 -0.00036 -0.00004 -0.00001 -0.00082 180 4XX 0.00000 0.00021 0.00051 0.00001 0.00009 181 4YY 0.00000 -0.00003 -0.00012 0.00000 -0.00001 182 4ZZ 0.00000 -0.00004 -0.00014 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XZ 0.00000 0.00001 0.00003 0.00000 -0.00002 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00053 -0.00048 -0.00017 0.00010 187 2S 0.00020 -0.00250 -0.00217 -0.00065 0.00063 188 23 H 1S 0.00000 0.00002 0.00004 0.00001 0.00001 189 2S 0.00002 0.00068 0.00146 0.00014 0.00034 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00032 0.00119 93 4ZZ -0.00014 -0.00005 0.00147 94 4XY 0.00000 0.00000 0.00000 0.00154 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 98 2S -0.00268 0.00014 0.00239 0.00017 0.00010 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00006 0.00011 -0.00003 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 108 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 109 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 110 3PY -0.00009 0.00034 0.00001 0.00016 -0.00003 111 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 -0.00001 0.00001 0.00002 0.00001 120 2PX 0.00006 -0.00002 0.00003 0.00004 0.00005 121 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 122 2PZ 0.00003 -0.00001 0.00002 0.00004 0.00003 123 3S -0.00003 -0.00007 0.00008 0.00007 -0.00003 124 3PX -0.00003 -0.00016 0.00043 0.00009 0.00008 125 3PY -0.00016 0.00003 0.00008 -0.00008 -0.00005 126 3PZ 0.00040 -0.00011 -0.00004 0.00005 -0.00002 127 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 131 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 132 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00010 0.00001 0.00003 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 137 17 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 138 2S 0.00152 -0.00016 -0.00001 0.00098 0.00127 139 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 140 2PY 0.00109 0.00014 0.00010 0.00022 0.00094 141 2PZ 0.00373 -0.00025 -0.00025 0.00101 -0.00018 142 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 143 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 144 3PY 0.00168 -0.00053 0.00019 0.00072 0.00067 145 3PZ 0.00590 -0.00084 -0.00159 0.00062 0.00019 146 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 147 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 148 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 149 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 150 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 151 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00002 0.00000 0.00001 -0.00001 -0.00001 158 3PX 0.00002 -0.00002 0.00001 -0.00001 0.00000 159 3PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00003 0.00000 0.00001 177 3PX 0.00015 0.00001 -0.00002 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 179 3PZ 0.00004 0.00000 -0.00001 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00006 0.00001 0.00002 0.00000 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S 0.00373 0.21633 98 2S 0.00067 0.10364 0.13906 99 11 H 1S 0.00000 -0.00001 -0.00024 0.21686 100 2S 0.00003 -0.00034 0.00005 0.11421 0.16206 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00013 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 0.00001 0.00004 0.00000 0.00000 109 3PX 0.00007 0.00002 0.00060 0.00000 -0.00001 110 3PY 0.00008 0.00003 0.00116 0.00000 0.00000 111 3PZ -0.00002 0.00000 -0.00002 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00017 0.00000 0.00000 120 2PX 0.00003 0.00000 0.00024 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00023 0.00000 0.00000 123 3S 0.00007 0.00012 0.00113 0.00000 -0.00002 124 3PX 0.00004 0.00017 0.00157 0.00000 -0.00004 125 3PY -0.00004 0.00016 0.00097 0.00000 -0.00004 126 3PZ 0.00002 0.00007 0.00058 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00000 0.00007 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00001 -0.00033 0.00000 -0.00001 137 17 O 1S -0.00002 0.00000 0.00015 0.00000 0.00000 138 2S 0.00040 -0.00006 -0.00219 0.00000 0.00009 139 2PX 0.00088 -0.00004 -0.00059 0.00000 0.00003 140 2PY 0.00011 -0.00001 -0.00015 0.00000 0.00008 141 2PZ -0.00003 -0.00014 -0.00327 0.00000 0.00001 142 3S 0.00062 -0.00289 -0.01223 -0.00001 0.00068 143 3PX 0.00055 -0.00009 0.00107 -0.00005 0.00025 144 3PY 0.00036 -0.00014 -0.00039 -0.00001 0.00051 145 3PZ 0.00005 -0.00282 -0.01203 0.00000 0.00013 146 4XX -0.00001 0.00004 0.00008 0.00000 -0.00002 147 4YY 0.00001 0.00000 0.00015 0.00000 -0.00001 148 4ZZ 0.00000 0.00006 0.00042 0.00000 0.00000 149 4XY -0.00002 0.00001 0.00003 0.00000 0.00000 150 4XZ -0.00001 0.00007 0.00010 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00003 0.00000 0.00007 154 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 155 2PY 0.00000 0.00000 -0.00002 0.00000 0.00030 156 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 157 3S 0.00000 0.00002 0.00067 0.00008 0.00141 158 3PX 0.00000 -0.00001 -0.00021 0.00000 0.00013 159 3PY 0.00000 0.00000 -0.00007 0.00025 0.00311 160 3PZ 0.00000 -0.00001 -0.00023 0.00000 0.00010 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00002 0.00000 -0.00011 169 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 170 2S 0.00000 -0.00001 -0.00055 0.00000 -0.00017 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 172 2S 0.00000 0.00000 -0.00018 -0.00012 -0.00240 173 2PX 0.00000 -0.00001 -0.00007 -0.00019 -0.00316 174 2PY 0.00000 0.00000 0.00004 -0.00029 -0.00449 175 2PZ 0.00000 0.00000 0.00025 -0.00008 -0.00120 176 3S 0.00000 -0.00046 -0.00187 -0.00437 -0.01596 177 3PX 0.00000 -0.00025 0.00064 -0.00234 -0.00737 178 3PY 0.00000 -0.00009 0.00010 -0.00114 -0.00496 179 3PZ 0.00000 -0.00032 -0.00029 -0.00094 -0.00275 180 4XX 0.00000 0.00000 -0.00011 -0.00001 -0.00024 181 4YY 0.00000 0.00000 0.00001 0.00005 0.00067 182 4ZZ 0.00000 0.00000 0.00007 -0.00001 -0.00013 183 4XY 0.00000 0.00000 0.00000 0.00003 0.00007 184 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 186 22 H 1S 0.00000 0.00000 0.00089 -0.00001 -0.00031 187 2S 0.00000 0.00067 0.00707 -0.00041 -0.00063 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 189 2S 0.00000 0.00001 -0.00034 -0.00018 -0.00059 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.11421 0.16206 103 13 O 1S 0.00000 0.00000 2.07617 104 2S 0.00000 0.00009 -0.04172 0.50326 105 2PX 0.00000 0.00003 0.00000 0.00000 0.62836 106 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 3S -0.00001 0.00068 -0.04186 0.45924 0.00000 109 3PX -0.00005 0.00025 0.00000 0.00000 0.19521 110 3PY -0.00001 0.00051 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 4XX 0.00000 -0.00002 -0.00052 -0.00122 0.00000 113 4YY 0.00000 -0.00001 -0.00042 -0.00451 0.00000 114 4ZZ 0.00000 0.00000 -0.00044 -0.00397 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00004 119 2S 0.00000 0.00000 0.00000 -0.00007 0.00254 120 2PX 0.00000 0.00000 -0.00012 0.00246 0.00036 121 2PY 0.00000 0.00000 -0.00034 0.00699 0.01028 122 2PZ 0.00000 0.00000 -0.00008 0.00174 0.00200 123 3S 0.00000 -0.00002 0.00102 -0.01559 0.00190 124 3PX 0.00000 -0.00004 0.00012 -0.00147 -0.00010 125 3PY 0.00000 -0.00004 -0.00015 0.00074 0.00509 126 3PZ 0.00000 0.00000 0.00009 -0.00096 0.00243 127 4XX 0.00000 0.00000 0.00001 -0.00023 -0.00007 128 4YY 0.00000 0.00000 -0.00006 0.00172 0.00142 129 4ZZ 0.00000 0.00000 0.00001 -0.00019 0.00019 130 4XY 0.00000 0.00000 -0.00004 0.00096 -0.00010 131 4XZ 0.00000 0.00000 -0.00001 0.00020 0.00002 132 4YZ 0.00000 0.00000 -0.00003 0.00081 0.00123 133 15 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00021 134 2S 0.00000 0.00000 0.00005 -0.00099 -0.00515 135 16 H 1S 0.00000 0.00000 0.00000 -0.00004 0.00002 136 2S 0.00000 -0.00001 0.00004 -0.00057 0.00078 137 17 O 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 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 0.00033 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00006 144 3PY 0.00000 0.00000 0.00002 -0.00053 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 153 2S -0.00012 -0.00240 0.00000 0.00000 0.00000 154 2PX -0.00019 -0.00316 0.00000 0.00000 0.00000 155 2PY -0.00029 -0.00449 0.00000 0.00000 0.00000 156 2PZ -0.00008 -0.00120 0.00000 0.00000 0.00000 157 3S -0.00437 -0.01596 0.00000 0.00000 0.00001 158 3PX -0.00234 -0.00737 0.00000 0.00000 0.00000 159 3PY -0.00114 -0.00496 0.00000 0.00000 0.00000 160 3PZ -0.00094 -0.00275 0.00000 0.00000 0.00000 161 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 162 4YY 0.00005 0.00067 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00013 0.00000 0.00000 0.00000 164 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 166 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 168 2S -0.00018 -0.00059 0.00000 0.00000 0.00000 169 20 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 170 2S -0.00041 -0.00063 0.00000 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00007 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 176 3S 0.00008 0.00141 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 178 3PY 0.00025 0.00311 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.65651 107 2PZ 0.00000 0.73532 108 3S 0.00000 0.00000 0.77283 109 3PX 0.00000 0.00000 0.00000 0.25206 110 3PY 0.21213 0.00000 0.00000 0.00000 0.27433 111 3PZ 0.00000 0.24569 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00257 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.01264 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00592 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00016 -0.00003 0.00084 -0.00034 -0.00271 119 2S 0.01085 0.00184 -0.01345 0.00354 0.02748 120 2PX 0.01171 0.00192 0.00338 -0.00326 0.01710 121 2PY 0.02140 0.00839 0.00720 0.01071 0.02008 122 2PZ 0.00884 -0.00024 0.00229 0.00134 0.01292 123 3S 0.00984 0.00082 -0.05962 0.00217 0.02269 124 3PX 0.00497 0.00220 -0.00403 0.00069 0.00792 125 3PY 0.00112 0.00453 -0.00241 0.00650 0.00003 126 3PZ 0.00384 0.00258 -0.00393 0.00387 0.00606 127 4XX 0.00018 0.00035 -0.00136 -0.00115 0.00060 128 4YY -0.00034 0.00122 0.00569 0.00193 -0.00061 129 4ZZ -0.00002 0.00007 -0.00143 0.00105 -0.00002 130 4XY 0.00231 0.00125 0.00082 0.00032 0.00107 131 4XZ 0.00089 -0.00001 0.00011 -0.00004 0.00063 132 4YZ 0.00187 -0.00005 0.00066 0.00087 0.00086 133 15 H 1S -0.00004 0.00002 -0.00172 -0.00480 -0.00061 134 2S -0.00128 0.00057 -0.00258 -0.02013 -0.00400 135 16 H 1S -0.00003 -0.00024 -0.00168 0.00059 -0.00057 136 2S -0.00109 -0.00659 -0.00387 0.00383 -0.00369 137 17 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00002 138 2S -0.00001 0.00000 0.00033 0.00000 -0.00053 139 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 140 2PY -0.00007 0.00000 -0.00094 0.00000 -0.00573 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00094 0.00000 0.00578 0.00000 -0.00440 143 3PX 0.00000 0.00000 0.00000 -0.00040 0.00000 144 3PY -0.00573 0.00000 -0.00440 0.00000 -0.02410 145 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00008 147 4YY 0.00001 0.00000 -0.00025 0.00000 0.00004 148 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00005 149 4XY 0.00000 0.00000 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00007 0.00023 -0.00003 158 3PX 0.00000 0.00000 0.00023 0.00022 -0.00004 159 3PY 0.00000 0.00000 0.00002 0.00005 0.00001 160 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00004 0.00020 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00001 0.00010 0.00001 177 3PX 0.00000 0.00000 0.00001 0.00003 0.00004 178 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.33509 112 4XX 0.00000 0.00095 113 4YY 0.00000 -0.00008 0.00288 114 4ZZ 0.00000 0.00001 -0.00005 0.00071 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00152 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00022 0.00000 -0.00013 0.00000 -0.00006 119 2S 0.00226 -0.00006 0.00250 -0.00009 0.00079 120 2PX 0.00126 -0.00015 0.00198 -0.00002 -0.00002 121 2PY 0.00993 -0.00029 0.00177 -0.00018 0.00048 122 2PZ -0.00434 0.00001 0.00148 -0.00005 0.00039 123 3S -0.00085 0.00026 0.00288 0.00022 0.00029 124 3PX 0.00347 -0.00037 0.00097 -0.00001 0.00012 125 3PY 0.00653 -0.00011 0.00036 0.00006 0.00005 126 3PZ 0.00788 -0.00012 0.00079 -0.00016 0.00012 127 4XX 0.00139 0.00003 0.00002 -0.00003 -0.00001 128 4YY 0.00188 -0.00011 -0.00004 -0.00006 0.00010 129 4ZZ -0.00113 -0.00002 0.00000 0.00003 0.00000 130 4XY 0.00089 0.00000 0.00015 -0.00004 -0.00001 131 4XZ 0.00015 0.00000 0.00014 0.00000 0.00000 132 4YZ 0.00074 -0.00004 0.00014 0.00000 0.00007 133 15 H 1S 0.00046 0.00010 0.00000 -0.00001 0.00003 134 2S 0.00267 0.00073 -0.00033 -0.00020 -0.00008 135 16 H 1S -0.00580 -0.00001 0.00000 0.00008 0.00000 136 2S -0.02608 -0.00022 -0.00021 0.00070 0.00002 137 17 O 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 0.00001 0.00000 0.00000 141 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00025 0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00008 0.00004 -0.00005 0.00000 145 3PZ 0.00110 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00003 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00003 -0.00001 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00006 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00049 117 4YZ 0.00000 0.00141 118 14 C 1S -0.00001 -0.00005 2.05023 119 2S 0.00012 0.00069 -0.01456 0.34655 120 2PX -0.00001 0.00049 0.00000 0.00000 0.41473 121 2PY 0.00012 0.00060 0.00000 0.00000 0.00000 122 2PZ 0.00004 0.00006 0.00000 0.00000 0.00000 123 3S 0.00002 0.00024 -0.02843 0.21697 0.00000 124 3PX 0.00005 0.00011 0.00000 0.00000 0.08337 125 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 126 3PZ 0.00006 0.00024 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00001 -0.00139 0.00003 0.00000 128 4YY -0.00004 0.00008 -0.00101 -0.00785 0.00000 129 4ZZ 0.00000 0.00000 -0.00143 0.00061 0.00000 130 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00192 0.03397 0.09114 134 2S 0.00000 0.00001 -0.00110 0.01640 0.05370 135 16 H 1S 0.00002 0.00002 -0.00195 0.03445 0.00296 136 2S 0.00005 -0.00013 -0.00106 0.01663 0.00227 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 138 2S 0.00000 0.00000 -0.00001 -0.00007 0.00246 139 2PX 0.00000 0.00000 -0.00004 0.00254 0.00036 140 2PY 0.00000 0.00000 -0.00016 0.01085 0.01171 141 2PZ 0.00000 0.00000 -0.00003 0.00184 0.00192 142 3S 0.00000 0.00000 0.00084 -0.01345 0.00338 143 3PX 0.00000 0.00000 -0.00034 0.00354 -0.00326 144 3PY 0.00000 0.00000 -0.00271 0.02748 0.01710 145 3PZ 0.00000 0.00000 -0.00022 0.00226 0.00126 146 4XX 0.00000 0.00000 0.00000 -0.00006 -0.00015 147 4YY 0.00000 0.00000 -0.00013 0.00250 0.00198 148 4ZZ 0.00000 0.00000 0.00000 -0.00009 -0.00002 149 4XY 0.00000 0.00000 -0.00006 0.00079 -0.00002 150 4XZ 0.00000 0.00000 -0.00001 0.00012 -0.00001 151 4YZ 0.00000 0.00000 -0.00005 0.00069 0.00049 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.28591 122 2PZ 0.00000 0.42971 123 3S 0.00000 0.00000 0.24011 124 3PX 0.00000 0.00000 0.00000 0.06032 125 3PY 0.04349 0.00000 0.00000 0.00000 0.02914 126 3PZ 0.00000 0.08296 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00089 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00824 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00276 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.01048 0.03990 0.04339 0.00000 134 2S 0.00000 0.00749 0.01835 0.03337 0.00000 135 16 H 1S 0.00000 0.09814 0.04421 0.00014 0.00000 136 2S 0.00000 0.05797 0.02767 0.00013 0.00000 137 17 O 1S -0.00034 -0.00008 0.00102 0.00012 -0.00015 138 2S 0.00699 0.00174 -0.01559 -0.00147 0.00074 139 2PX 0.01028 0.00200 0.00190 -0.00010 0.00509 140 2PY 0.02140 0.00884 0.00984 0.00497 0.00112 141 2PZ 0.00839 -0.00024 0.00082 0.00220 0.00453 142 3S 0.00720 0.00229 -0.05962 -0.00403 -0.00241 143 3PX 0.01071 0.00134 0.00217 0.00069 0.00650 144 3PY 0.02008 0.01292 0.02269 0.00792 0.00003 145 3PZ 0.00993 -0.00434 -0.00084 0.00347 0.00653 146 4XX -0.00029 0.00001 0.00026 -0.00037 -0.00011 147 4YY 0.00177 0.00148 0.00288 0.00097 0.00036 148 4ZZ -0.00018 -0.00005 0.00022 -0.00001 0.00006 149 4XY 0.00048 0.00039 0.00029 0.00012 0.00005 150 4XZ 0.00012 0.00004 0.00002 0.00005 -0.00001 151 4YZ 0.00060 0.00006 0.00024 0.00011 0.00005 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00003 0.00002 0.00000 158 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00003 0.00002 0.00000 177 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.06328 127 4XX 0.00000 0.00296 128 4YY 0.00000 -0.00033 0.00328 129 4ZZ 0.00000 -0.00051 -0.00044 0.00318 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00247 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00197 0.00767 -0.00136 -0.00150 0.00000 134 2S 0.00096 0.00815 -0.00235 -0.00497 0.00000 135 16 H 1S 0.04337 -0.00144 -0.00143 0.00892 0.00000 136 2S 0.02908 -0.00511 -0.00293 0.00919 0.00000 137 17 O 1S 0.00009 0.00001 -0.00006 0.00001 -0.00004 138 2S -0.00096 -0.00023 0.00172 -0.00019 0.00096 139 2PX 0.00243 -0.00007 0.00142 0.00019 -0.00010 140 2PY 0.00384 0.00018 -0.00034 -0.00002 0.00231 141 2PZ 0.00258 0.00035 0.00122 0.00007 0.00125 142 3S -0.00393 -0.00136 0.00569 -0.00143 0.00082 143 3PX 0.00387 -0.00115 0.00193 0.00105 0.00032 144 3PY 0.00606 0.00060 -0.00061 -0.00002 0.00107 145 3PZ 0.00788 0.00139 0.00188 -0.00113 0.00089 146 4XX -0.00012 0.00003 -0.00011 -0.00002 0.00000 147 4YY 0.00079 0.00002 -0.00004 0.00000 0.00015 148 4ZZ -0.00016 -0.00003 -0.00006 0.00003 -0.00004 149 4XY 0.00012 -0.00001 0.00010 0.00000 -0.00001 150 4XZ 0.00006 0.00000 -0.00004 0.00000 0.00000 151 4YZ 0.00024 0.00001 0.00008 0.00000 0.00010 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00001 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00001 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00121 132 4YZ 0.00000 0.00240 133 15 H 1S 0.00161 0.00000 0.22324 134 2S 0.00032 0.00000 0.11443 0.16800 135 16 H 1S 0.00030 0.00000 -0.00058 -0.01052 0.22308 136 2S 0.00002 0.00000 -0.01033 -0.03824 0.11456 137 17 O 1S -0.00001 -0.00003 0.00000 0.00005 0.00000 138 2S 0.00020 0.00081 -0.00005 -0.00099 -0.00004 139 2PX 0.00002 0.00123 -0.00021 -0.00515 0.00002 140 2PY 0.00089 0.00187 -0.00004 -0.00128 -0.00003 141 2PZ -0.00001 -0.00005 0.00002 0.00057 -0.00024 142 3S 0.00011 0.00066 -0.00172 -0.00258 -0.00168 143 3PX -0.00004 0.00087 -0.00480 -0.02013 0.00059 144 3PY 0.00063 0.00086 -0.00061 -0.00400 -0.00057 145 3PZ 0.00015 0.00074 0.00046 0.00267 -0.00580 146 4XX 0.00000 -0.00004 0.00010 0.00073 -0.00001 147 4YY 0.00014 0.00014 0.00000 -0.00033 0.00000 148 4ZZ 0.00000 0.00000 -0.00001 -0.00020 0.00008 149 4XY 0.00000 0.00007 0.00003 -0.00008 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.17390 137 17 O 1S 0.00004 2.07617 138 2S -0.00057 -0.04172 0.50326 139 2PX 0.00078 0.00000 0.00000 0.62835 140 2PY -0.00108 0.00000 0.00000 0.00000 0.65651 141 2PZ -0.00659 0.00000 0.00000 0.00000 0.00000 142 3S -0.00387 -0.04186 0.45924 0.00000 0.00000 143 3PX 0.00383 0.00000 0.00000 0.19521 0.00000 144 3PY -0.00369 0.00000 0.00000 0.00000 0.21213 145 3PZ -0.02608 0.00000 0.00000 0.00000 0.00000 146 4XX -0.00022 -0.00052 -0.00122 0.00000 0.00000 147 4YY -0.00021 -0.00042 -0.00451 0.00000 0.00000 148 4ZZ 0.00070 -0.00044 -0.00397 0.00000 0.00000 149 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00002 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 0.00000 0.00000 0.00001 0.00000 177 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2PZ 0.73532 142 3S 0.00000 0.77283 143 3PX 0.00000 0.00000 0.25206 144 3PY 0.00000 0.00000 0.00000 0.27433 145 3PZ 0.24569 0.00000 0.00000 0.00000 0.33509 146 4XX 0.00000 -0.00257 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.01264 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00592 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00001 0.00010 0.00001 -0.00001 158 3PX 0.00000 0.00001 0.00003 0.00004 0.00000 159 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00001 0.00002 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00007 0.00023 -0.00003 -0.00003 177 3PX 0.00000 0.00023 0.00022 -0.00004 -0.00003 178 3PY 0.00000 0.00002 0.00005 0.00001 0.00000 179 3PZ 0.00000 0.00000 0.00005 0.00000 0.00010 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00004 0.00020 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 146 147 148 149 150 146 4XX 0.00095 147 4YY -0.00008 0.00288 148 4ZZ 0.00001 -0.00005 0.00071 149 4XY 0.00000 0.00000 0.00000 0.00152 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00141 152 18 C 1S 0.00000 2.05115 153 2S 0.00000 -0.01174 0.30652 154 2PX 0.00000 0.00000 0.00000 0.39666 155 2PY 0.00000 0.00000 0.00000 0.00000 0.38323 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03505 0.23273 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.10699 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.09883 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00132 -0.00179 0.00000 0.00000 162 4YY 0.00000 -0.00122 -0.00379 0.00000 0.00000 163 4ZZ 0.00000 -0.00138 -0.00076 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00154 0.02607 0.07268 0.00938 168 2S 0.00000 -0.00059 0.00979 0.04902 0.00578 169 20 H 1S 0.00000 -0.00159 0.02648 0.00050 0.01125 170 2S 0.00000 -0.00053 0.00943 0.00042 0.00731 171 21 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00115 172 2S 0.00000 -0.00015 0.00397 0.00000 0.02418 173 2PX 0.00000 0.00000 0.00000 0.00038 0.00000 174 2PY 0.00000 -0.00115 0.02418 0.00000 0.07982 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00035 0.00318 0.00000 0.02779 177 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 178 3PY 0.00000 -0.00135 0.01981 0.00000 0.03352 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 -0.00025 0.00000 -0.00065 181 4YY 0.00000 -0.00012 0.00268 0.00000 0.00261 182 4ZZ 0.00000 0.00000 -0.00024 0.00000 -0.00066 183 4XY 0.00000 0.00000 0.00000 0.00116 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 187 2S 0.00000 0.00011 -0.00196 -0.00005 -0.00512 188 23 H 1S 0.00000 0.00000 -0.00013 -0.00013 -0.00032 189 2S 0.00000 0.00015 -0.00246 -0.00141 -0.00469 156 157 158 159 160 156 2PZ 0.39949 157 3S 0.00000 0.32373 158 3PX 0.00000 0.00000 0.09297 159 3PY 0.00000 0.00000 0.00000 0.08647 160 3PZ 0.10111 0.00000 0.00000 0.00000 0.08271 161 4XX 0.00000 -0.00041 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00329 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00035 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.01241 0.03098 0.05086 0.00702 0.00699 168 2S 0.00830 0.00324 0.05233 0.00598 0.00682 169 20 H 1S 0.08407 0.03103 0.00035 0.00736 0.05359 170 2S 0.05745 0.00189 0.00051 0.00719 0.05451 171 21 C 1S 0.00000 0.00035 0.00000 -0.00135 0.00000 172 2S 0.00000 0.00318 0.00000 0.01981 0.00000 173 2PX 0.00000 0.00000 -0.00172 0.00000 0.00000 174 2PY 0.00000 0.02779 0.00000 0.03352 0.00000 175 2PZ 0.00030 0.00000 0.00000 0.00000 -0.00105 176 3S 0.00000 -0.00832 0.00000 0.01463 0.00000 177 3PX 0.00000 0.00000 -0.00511 0.00000 0.00000 178 3PY 0.00000 0.01463 0.00000 0.01389 0.00000 179 3PZ -0.00105 0.00000 0.00000 0.00000 -0.00253 180 4XX 0.00000 -0.00141 0.00000 -0.00148 0.00000 181 4YY 0.00000 0.00399 0.00000 0.00187 0.00000 182 4ZZ 0.00000 -0.00076 0.00000 -0.00133 0.00000 183 4XY 0.00000 0.00000 0.00080 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00118 0.00000 0.00000 0.00000 0.00073 186 22 H 1S -0.00014 -0.00157 -0.00001 -0.00259 -0.00140 187 2S -0.00187 -0.00363 -0.00009 -0.00800 -0.00435 188 23 H 1S -0.00003 -0.00221 -0.00151 -0.00178 -0.00010 189 2S -0.00047 -0.01003 -0.00401 -0.00596 -0.00085 161 162 163 164 165 161 4XX 0.00153 162 4YY -0.00013 0.00127 163 4ZZ -0.00019 -0.00011 0.00155 164 4XY 0.00000 0.00000 0.00000 0.00088 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00413 -0.00084 -0.00079 0.00152 0.00158 168 2S 0.00486 -0.00159 -0.00211 0.00034 0.00035 169 20 H 1S -0.00096 -0.00082 0.00563 0.00000 0.00005 170 2S -0.00314 -0.00129 0.00598 0.00000 0.00000 171 21 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 172 2S -0.00025 0.00268 -0.00024 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00116 0.00000 174 2PY -0.00065 0.00261 -0.00066 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00141 0.00399 -0.00076 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00080 0.00000 178 3PY -0.00148 0.00187 -0.00133 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00026 -0.00016 -0.00008 0.00000 0.00000 188 23 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 189 2S -0.00005 -0.00006 0.00020 0.00028 -0.00001 166 167 168 169 170 166 4YZ 0.00093 167 19 H 1S 0.00022 0.21404 168 2S 0.00006 0.11478 0.16534 169 20 H 1S 0.00190 -0.00049 -0.00773 0.21600 170 2S 0.00043 -0.00854 -0.02591 0.11848 0.17433 171 21 C 1S 0.00000 0.00000 0.00015 0.00000 0.00011 172 2S 0.00000 -0.00013 -0.00246 -0.00012 -0.00196 173 2PX 0.00000 -0.00013 -0.00140 0.00000 -0.00005 174 2PY 0.00000 -0.00032 -0.00469 -0.00035 -0.00512 175 2PZ 0.00118 -0.00003 -0.00047 -0.00014 -0.00187 176 3S 0.00000 -0.00221 -0.01003 -0.00157 -0.00362 177 3PX 0.00000 -0.00151 -0.00401 -0.00001 -0.00009 178 3PY 0.00000 -0.00178 -0.00596 -0.00259 -0.00800 179 3PZ 0.00073 -0.00010 -0.00085 -0.00140 -0.00435 180 4XX 0.00000 0.00000 -0.00005 0.00000 0.00026 181 4YY 0.00000 0.00003 -0.00006 0.00002 -0.00016 182 4ZZ 0.00000 0.00000 0.00020 0.00000 -0.00008 183 4XY 0.00000 0.00006 0.00028 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4YZ -0.00016 0.00001 0.00006 0.00007 0.00033 186 22 H 1S 0.00007 0.00000 0.00038 -0.00004 -0.00180 187 2S 0.00033 0.00044 0.00408 -0.00180 -0.00861 188 23 H 1S 0.00001 -0.00006 -0.00199 0.00000 0.00044 189 2S 0.00006 -0.00199 -0.00698 0.00038 0.00408 171 172 173 174 175 171 21 C 1S 2.05115 172 2S -0.01174 0.30652 173 2PX 0.00000 0.00000 0.39666 174 2PY 0.00000 0.00000 0.00000 0.38323 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.39949 176 3S -0.03505 0.23273 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10699 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09883 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10111 180 4XX -0.00132 -0.00179 0.00000 0.00000 0.00000 181 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00076 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00159 0.02648 0.00050 0.01125 0.08407 187 2S -0.00053 0.00943 0.00042 0.00731 0.05745 188 23 H 1S -0.00154 0.02607 0.07268 0.00938 0.01242 189 2S -0.00059 0.00979 0.04902 0.00577 0.00830 176 177 178 179 180 176 3S 0.32373 177 3PX 0.00000 0.09297 178 3PY 0.00000 0.00000 0.08647 179 3PZ 0.00000 0.00000 0.00000 0.08271 180 4XX -0.00041 0.00000 0.00000 0.00000 0.00153 181 4YY -0.00329 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00035 0.00000 0.00000 0.00000 -0.00019 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03103 0.00035 0.00736 0.05359 -0.00096 187 2S 0.00189 0.00051 0.00719 0.05451 -0.00314 188 23 H 1S 0.03099 0.05086 0.00702 0.00699 0.00413 189 2S 0.00324 0.05233 0.00598 0.00683 0.00486 181 182 183 184 185 181 4YY 0.00127 182 4ZZ -0.00011 0.00155 183 4XY 0.00000 0.00000 0.00088 184 4XZ 0.00000 0.00000 0.00000 0.00075 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 186 22 H 1S -0.00082 0.00563 0.00000 0.00005 0.00190 187 2S -0.00129 0.00598 0.00000 0.00000 0.00043 188 23 H 1S -0.00084 -0.00079 0.00152 0.00158 0.00022 189 2S -0.00160 -0.00211 0.00034 0.00035 0.00006 186 187 188 189 186 22 H 1S 0.21600 187 2S 0.11848 0.17432 188 23 H 1S -0.00049 -0.00854 0.21404 189 2S -0.00773 -0.02591 0.11478 0.16534 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70498 3 2PX 0.62053 4 2PY 0.74794 5 2PZ 0.71276 6 3S 0.50199 7 3PX 0.40156 8 3PY 0.19984 9 3PZ 0.21554 10 4XX -0.01877 11 4YY 0.00145 12 4ZZ 0.00195 13 4XY 0.00682 14 4XZ 0.00540 15 4YZ 0.01181 16 2 C 1S 1.99276 17 2S 0.70020 18 2PX 0.62542 19 2PY 0.72147 20 2PZ 0.68654 21 3S 0.59461 22 3PX 0.30064 23 3PY 0.25808 24 3PZ 0.26729 25 4XX -0.01312 26 4YY 0.01113 27 4ZZ -0.00681 28 4XY 0.00435 29 4XZ 0.00835 30 4YZ 0.00663 31 3 C 1S 1.99276 32 2S 0.70020 33 2PX 0.62543 34 2PY 0.72146 35 2PZ 0.68654 36 3S 0.59460 37 3PX 0.30064 38 3PY 0.25808 39 3PZ 0.26729 40 4XX -0.01311 41 4YY 0.01113 42 4ZZ -0.00681 43 4XY 0.00435 44 4XZ 0.00835 45 4YZ 0.00663 46 4 C 1S 1.99202 47 2S 0.70498 48 2PX 0.62053 49 2PY 0.74794 50 2PZ 0.71276 51 3S 0.50199 52 3PX 0.40156 53 3PY 0.19984 54 3PZ 0.21554 55 4XX -0.01877 56 4YY 0.00145 57 4ZZ 0.00194 58 4XY 0.00682 59 4XZ 0.00540 60 4YZ 0.01181 61 5 H 1S 0.53330 62 2S 0.34519 63 6 H 1S 0.53330 64 2S 0.34519 65 7 C 1S 1.99235 66 2S 0.70388 67 2PX 0.59064 68 2PY 0.75214 69 2PZ 0.65204 70 3S 0.49973 71 3PX 0.22993 72 3PY 0.17296 73 3PZ 0.28463 74 4XX -0.00429 75 4YY 0.00769 76 4ZZ -0.00639 77 4XY 0.01189 78 4XZ 0.01191 79 4YZ 0.01306 80 8 H 1S 0.53159 81 2S 0.30282 82 9 C 1S 1.99235 83 2S 0.70388 84 2PX 0.59064 85 2PY 0.75213 86 2PZ 0.65204 87 3S 0.49974 88 3PX 0.22993 89 3PY 0.17296 90 3PZ 0.28463 91 4XX -0.00429 92 4YY 0.00768 93 4ZZ -0.00639 94 4XY 0.01189 95 4XZ 0.01191 96 4YZ 0.01306 97 10 H 1S 0.53159 98 2S 0.30282 99 11 H 1S 0.53324 100 2S 0.33865 101 12 H 1S 0.53324 102 2S 0.33865 103 13 O 1S 1.99239 104 2S 0.89948 105 2PX 0.91390 106 2PY 0.95083 107 2PZ 1.03256 108 3S 1.02314 109 3PX 0.50562 110 3PY 0.56736 111 3PZ 0.59992 112 4XX 0.00218 113 4YY -0.00149 114 4ZZ -0.00786 115 4XY 0.00778 116 4XZ 0.00380 117 4YZ 0.00596 118 14 C 1S 1.99201 119 2S 0.71441 120 2PX 0.70980 121 2PY 0.51692 122 2PZ 0.73152 123 3S 0.46943 124 3PX 0.23153 125 3PY 0.10868 126 3PZ 0.24869 127 4XX 0.01212 128 4YY 0.00097 129 4ZZ 0.01387 130 4XY 0.01753 131 4XZ 0.00775 132 4YZ 0.01664 133 15 H 1S 0.53920 134 2S 0.31089 135 16 H 1S 0.53879 136 2S 0.31008 137 17 O 1S 1.99239 138 2S 0.89948 139 2PX 0.91389 140 2PY 0.95083 141 2PZ 1.03256 142 3S 1.02314 143 3PX 0.50561 144 3PY 0.56737 145 3PZ 0.59992 146 4XX 0.00219 147 4YY -0.00149 148 4ZZ -0.00786 149 4XY 0.00778 150 4XZ 0.00380 151 4YZ 0.00596 152 18 C 1S 1.99221 153 2S 0.68115 154 2PX 0.70430 155 2PY 0.68831 156 2PZ 0.70885 157 3S 0.58526 158 3PX 0.30526 159 3PY 0.26733 160 3PZ 0.31050 161 4XX 0.00285 162 4YY -0.00231 163 4ZZ 0.00533 164 4XY 0.00729 165 4XZ 0.00598 166 4YZ 0.00733 167 19 H 1S 0.52576 168 2S 0.32935 169 20 H 1S 0.53124 170 2S 0.34273 171 21 C 1S 1.99221 172 2S 0.68115 173 2PX 0.70430 174 2PY 0.68831 175 2PZ 0.70885 176 3S 0.58526 177 3PX 0.30526 178 3PY 0.26733 179 3PZ 0.31051 180 4XX 0.00285 181 4YY -0.00231 182 4ZZ 0.00533 183 4XY 0.00729 184 4XZ 0.00598 185 4YZ 0.00733 186 22 H 1S 0.53124 187 2S 0.34273 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882608 0.528007 -0.040478 0.551362 0.368951 -0.050671 2 C 0.528007 5.034200 -0.023546 -0.040476 -0.050519 0.005937 3 C -0.040478 -0.023546 5.034196 0.528009 0.005937 -0.050520 4 C 0.551362 -0.040476 0.528009 4.882606 -0.050670 0.368951 5 H 0.368951 -0.050519 0.005937 -0.050670 0.612712 -0.007235 6 H -0.050671 0.005937 -0.050520 0.368951 -0.007235 0.612715 7 C -0.021704 0.159089 -0.012645 -0.036078 0.000657 0.000524 8 H 0.000169 -0.034842 0.002269 0.001386 -0.000176 0.000013 9 C -0.036079 -0.012644 0.159088 -0.021702 0.000524 0.000658 10 H 0.001387 0.002269 -0.034842 0.000169 0.000013 -0.000176 11 H 0.006847 0.000278 0.361982 -0.036893 -0.000140 -0.007365 12 H -0.036893 0.361981 0.000278 0.006847 -0.007364 -0.000140 13 O 0.003097 -0.032973 -0.000166 0.002954 0.000094 -0.000046 14 C -0.000108 0.000364 0.000364 -0.000108 -0.000235 -0.000235 15 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 16 H -0.000764 0.001403 0.001403 -0.000763 0.001127 0.001128 17 O 0.002954 -0.000166 -0.032972 0.003096 -0.000046 0.000094 18 C -0.024937 0.365901 -0.038505 -0.029305 0.005177 -0.000131 19 H -0.006290 -0.033025 0.002073 0.002366 -0.000024 0.000005 20 H 0.004050 -0.039164 0.002019 0.000771 -0.000175 0.000015 21 C -0.029303 -0.038507 0.365901 -0.024938 -0.000131 0.005177 22 H 0.000771 0.002020 -0.039162 0.004050 0.000015 -0.000175 23 H 0.002366 0.002073 -0.033026 -0.006291 0.000005 -0.000024 7 8 9 10 11 12 1 C -0.021704 0.000169 -0.036079 0.001387 0.006847 -0.036893 2 C 0.159089 -0.034842 -0.012644 0.002269 0.000278 0.361981 3 C -0.012645 0.002269 0.159088 -0.034842 0.361982 0.000278 4 C -0.036078 0.001386 -0.021702 0.000169 -0.036893 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007364 6 H 0.000524 0.000013 0.000658 -0.000176 -0.007365 -0.000140 7 C 4.932002 0.367985 0.471503 -0.040673 0.001638 -0.014490 8 H 0.367985 0.562664 -0.040674 -0.001619 -0.000062 -0.000545 9 C 0.471503 -0.040674 4.932011 0.367983 -0.014490 0.001638 10 H -0.040673 -0.001619 0.367983 0.562667 -0.000545 -0.000062 11 H 0.001638 -0.000062 -0.014490 -0.000545 0.607344 -0.000004 12 H -0.014490 -0.000545 0.001638 -0.000062 -0.000004 0.607347 13 O 0.226596 -0.034809 -0.036304 0.002058 -0.000020 0.001669 14 C -0.053338 0.005552 -0.053338 0.005552 -0.000118 -0.000118 15 H 0.004158 0.000066 0.004158 0.000066 0.000001 0.000001 16 H 0.003750 -0.000345 0.003749 -0.000345 -0.000006 -0.000006 17 O -0.036304 0.002058 0.226595 -0.034808 0.001669 -0.000020 18 C -0.025145 -0.002550 -0.012983 0.000142 0.005493 -0.051169 19 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000898 20 H -0.006429 0.008631 0.000641 -0.000586 -0.000179 -0.001365 21 C -0.012982 0.000142 -0.025145 -0.002550 -0.051168 0.005493 22 H 0.000641 -0.000586 -0.006428 0.008630 -0.001365 -0.000179 23 H 0.000493 0.000025 0.002910 -0.000344 -0.000897 -0.000119 13 14 15 16 17 18 1 C 0.003097 -0.000108 0.000462 -0.000764 0.002954 -0.024937 2 C -0.032973 0.000364 -0.000134 0.001403 -0.000166 0.365901 3 C -0.000166 0.000364 -0.000134 0.001403 -0.032972 -0.038505 4 C 0.002954 -0.000108 0.000462 -0.000763 0.003096 -0.029305 5 H 0.000094 -0.000235 -0.000005 0.001127 -0.000046 0.005177 6 H -0.000046 -0.000235 -0.000005 0.001128 0.000094 -0.000131 7 C 0.226596 -0.053338 0.004158 0.003750 -0.036304 -0.025145 8 H -0.034809 0.005552 0.000066 -0.000345 0.002058 -0.002550 9 C -0.036304 -0.053338 0.004158 0.003749 0.226595 -0.012983 10 H 0.002058 0.005552 0.000066 -0.000345 -0.034808 0.000142 11 H -0.000020 -0.000118 0.000001 -0.000006 0.001669 0.005493 12 H 0.001669 -0.000118 0.000001 -0.000006 -0.000020 -0.051169 13 O 8.234600 0.250639 -0.037544 -0.044658 -0.040874 0.000865 14 C 0.250639 4.669250 0.355660 0.361532 0.250641 -0.000034 15 H -0.037544 0.355660 0.620094 -0.059682 -0.037545 0.000005 16 H -0.044658 0.361532 -0.059682 0.626086 -0.044658 -0.000039 17 O -0.040874 0.250641 -0.037545 -0.044658 8.234601 0.000257 18 C 0.000865 -0.000034 0.000005 -0.000039 0.000257 5.086075 19 H -0.000042 0.000001 0.000000 0.000002 -0.000001 0.363287 20 H 0.000187 -0.000011 0.000000 -0.000003 -0.000005 0.359014 21 C 0.000257 -0.000034 0.000005 -0.000039 0.000865 0.334345 22 H -0.000005 -0.000011 0.000000 -0.000003 0.000187 -0.030678 23 H -0.000001 0.000001 0.000000 0.000002 -0.000042 -0.035438 19 20 21 22 23 1 C -0.006290 0.004050 -0.029303 0.000771 0.002366 2 C -0.033025 -0.039164 -0.038507 0.002020 0.002073 3 C 0.002073 0.002019 0.365901 -0.039162 -0.033026 4 C 0.002366 0.000771 -0.024938 0.004050 -0.006291 5 H -0.000024 -0.000175 -0.000131 0.000015 0.000005 6 H 0.000005 0.000015 0.005177 -0.000175 -0.000024 7 C 0.002910 -0.006429 -0.012982 0.000641 0.000493 8 H -0.000344 0.008631 0.000142 -0.000586 0.000025 9 C 0.000493 0.000641 -0.025145 -0.006428 0.002910 10 H 0.000025 -0.000586 -0.002550 0.008630 -0.000344 11 H -0.000119 -0.000179 -0.051168 -0.001365 -0.000897 12 H -0.000898 -0.001365 0.005493 -0.000179 -0.000119 13 O -0.000042 0.000187 0.000257 -0.000005 -0.000001 14 C 0.000001 -0.000011 -0.000034 -0.000011 0.000001 15 H 0.000000 0.000000 0.000005 0.000000 0.000000 16 H 0.000002 -0.000003 -0.000039 -0.000003 0.000002 17 O -0.000001 -0.000005 0.000865 0.000187 -0.000042 18 C 0.363287 0.359014 0.334345 -0.030678 -0.035438 19 H 0.608934 -0.042683 -0.035438 0.004905 -0.011027 20 H -0.042683 0.627278 -0.030678 -0.012257 0.004905 21 C -0.035438 -0.030678 5.086071 0.359014 0.363288 22 H 0.004905 -0.012257 0.359014 0.627274 -0.042682 23 H -0.011027 0.004905 0.363288 -0.042682 0.608933 Mulliken charges: 1 1 C -0.105804 2 C -0.157526 3 C -0.157523 4 C -0.105805 5 H 0.121507 6 H 0.121506 7 C 0.087842 8 H 0.165590 9 C 0.087838 10 H 0.165589 11 H 0.128118 12 H 0.128117 13 O -0.495576 14 C 0.208130 15 H 0.149910 16 H 0.151127 17 O -0.495577 18 C -0.269645 19 H 0.144889 20 H 0.126024 21 C -0.269646 22 H 0.126025 23 H 0.144890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015703 2 C -0.029409 3 C -0.029405 4 C 0.015701 7 C 0.253432 9 C 0.253427 13 O -0.495576 14 C 0.509167 17 O -0.495577 18 C 0.001268 21 C 0.001269 APT charges: 1 1 C -0.497411 2 C -0.482173 3 C -0.482149 4 C -0.497422 5 H 0.489232 6 H 0.489225 7 C -0.353729 8 H 0.483209 9 C -0.353738 10 H 0.483202 11 H 0.466521 12 H 0.466527 13 O -0.332998 14 C -0.524157 15 H 0.634362 16 H 0.304466 17 O -0.333002 18 C -0.945885 19 H 0.558162 20 H 0.407743 21 C -0.945899 22 H 0.407757 23 H 0.558158 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008180 2 C -0.015646 3 C -0.015628 4 C -0.008197 7 C 0.129480 9 C 0.129464 13 O -0.332998 14 C 0.414671 17 O -0.333002 18 C 0.020020 21 C 0.020016 Electronic spatial extent (au): = 1410.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2820 ZZ= -62.7804 XY= -0.0001 XZ= 3.8734 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0625 YY= -1.7196 ZZ= 1.7820 XY= -0.0001 XZ= 3.8734 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3735 YYY= 0.0002 ZZZ= -3.1483 XYY= -4.3878 XXY= -0.0002 XXZ= 2.3018 XZZ= 9.8001 YZZ= 0.0000 YYZ= -2.9593 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7059 YYYY= -455.1779 ZZZZ= -374.2040 XXXY= -0.0012 XXXZ= 9.5878 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 10.5889 ZZZY= 0.0006 XXYY= -266.3808 XXZZ= -239.5894 YYZZ= -133.3009 XXYZ= -0.0003 YYXZ= 2.6224 ZZXY= 0.0003 N-N= 6.586034126805D+02 E-N=-2.482275915894D+03 KE= 4.957891869442D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027118 2 O -19.163903 29.027161 3 O -10.286459 15.889739 4 O -10.242681 15.882572 5 O -10.242145 15.893708 6 O -10.187131 15.881928 7 O -10.187125 15.889056 8 O -10.186833 15.885234 9 O -10.186668 15.891351 10 O -10.168967 15.876888 11 O -10.168459 15.886273 12 O -1.082302 2.281191 13 O -0.993388 2.765549 14 O -0.837185 1.387766 15 O -0.757765 1.701618 16 O -0.738128 1.479142 17 O -0.733939 1.508616 18 O -0.638595 1.878891 19 O -0.608260 1.658044 20 O -0.605051 1.474628 21 O -0.588936 1.404260 22 O -0.528068 1.220395 23 O -0.500990 1.094779 24 O -0.491875 1.131452 25 O -0.473672 1.379841 26 O -0.455841 1.073757 27 O -0.443116 1.579155 28 O -0.425376 1.499273 29 O -0.410447 1.463102 30 O -0.399144 1.225077 31 O -0.392704 1.412568 32 O -0.383717 1.619304 33 O -0.360426 1.477965 34 O -0.355803 1.406783 35 O -0.342290 2.176109 36 O -0.331821 1.831859 37 O -0.323119 1.599365 38 O -0.319422 1.390264 39 O -0.273358 1.543142 40 O -0.198837 1.477022 41 O -0.186866 1.722648 42 V 0.005916 1.530620 43 V 0.019108 1.559279 44 V 0.078060 0.905453 45 V 0.101099 1.301752 46 V 0.106973 1.765939 47 V 0.113311 0.959999 48 V 0.129692 1.412741 49 V 0.136532 1.020811 50 V 0.141428 1.650678 51 V 0.145591 1.326955 52 V 0.165784 1.506826 53 V 0.171157 1.265971 54 V 0.177467 2.081887 55 V 0.186042 1.325540 56 V 0.193995 1.257333 57 V 0.201053 1.189933 58 V 0.204920 1.857552 59 V 0.242647 1.294899 60 V 0.243552 1.344155 61 V 0.246196 1.479913 62 V 0.309020 1.659789 63 V 0.313272 1.479114 64 V 0.327753 1.969948 65 V 0.360825 2.360578 66 V 0.434735 1.985477 67 V 0.467521 1.773563 68 V 0.477478 1.914339 69 V 0.497647 1.773024 70 V 0.506207 2.037301 71 V 0.524941 2.185339 72 V 0.535787 2.539174 73 V 0.537510 1.838522 74 V 0.567297 1.920547 75 V 0.568551 2.043423 76 V 0.577414 1.970521 77 V 0.583391 2.334117 78 V 0.604436 2.045925 79 V 0.641476 2.022168 80 V 0.652261 2.614676 81 V 0.659473 2.489336 82 V 0.688220 2.482708 83 V 0.702203 2.264463 84 V 0.726609 2.406891 85 V 0.744901 2.523349 86 V 0.774378 2.630984 87 V 0.775892 2.354086 88 V 0.801065 2.693012 89 V 0.816252 2.476574 90 V 0.837222 2.554399 91 V 0.837932 2.585371 92 V 0.848575 2.554645 93 V 0.848779 2.770740 94 V 0.863252 2.746132 95 V 0.864888 2.527270 96 V 0.880505 2.371616 97 V 0.884234 2.798273 98 V 0.892385 2.699409 99 V 0.893260 2.452077 100 V 0.907812 2.747432 101 V 0.938226 2.572190 102 V 0.944826 2.524455 103 V 0.954401 2.755075 104 V 0.962561 2.530177 105 V 0.982518 2.441565 106 V 1.029854 2.690020 107 V 1.064490 2.450769 108 V 1.086251 2.994056 109 V 1.122036 2.877270 110 V 1.144936 2.503263 111 V 1.147213 2.553941 112 V 1.196590 2.585854 113 V 1.224660 2.451432 114 V 1.231753 2.877036 115 V 1.245493 2.478291 116 V 1.297426 2.511393 117 V 1.344883 2.607468 118 V 1.374640 3.124189 119 V 1.431256 2.578129 120 V 1.440109 2.656704 121 V 1.463595 2.576156 122 V 1.476318 2.705507 123 V 1.480437 2.654418 124 V 1.543893 2.793771 125 V 1.580749 2.915846 126 V 1.633084 2.802583 127 V 1.652827 2.866691 128 V 1.657422 2.802529 129 V 1.710525 2.860742 130 V 1.726721 2.975181 131 V 1.756308 2.871175 132 V 1.763781 3.101082 133 V 1.787082 3.000118 134 V 1.854160 3.079459 135 V 1.867189 3.244094 136 V 1.890521 3.359379 137 V 1.904240 3.244851 138 V 1.937032 3.850753 139 V 1.971089 3.351403 140 V 1.985203 3.390080 141 V 1.994307 3.626870 142 V 2.016995 3.348463 143 V 2.027828 3.710614 144 V 2.029068 3.573601 145 V 2.070531 3.515240 146 V 2.094934 3.415740 147 V 2.120233 3.509913 148 V 2.152116 3.660092 149 V 2.172383 3.668637 150 V 2.198750 3.524775 151 V 2.241595 3.550220 152 V 2.248872 3.642942 153 V 2.288168 3.666998 154 V 2.297465 3.636215 155 V 2.319310 3.622373 156 V 2.328096 3.671558 157 V 2.367140 3.732944 158 V 2.407002 3.698379 159 V 2.410553 3.830581 160 V 2.447953 3.862738 161 V 2.458520 3.838725 162 V 2.462211 3.861137 163 V 2.515031 3.921289 164 V 2.548413 4.010403 165 V 2.594698 4.321082 166 V 2.632903 4.380356 167 V 2.658533 4.255562 168 V 2.685536 4.264842 169 V 2.695457 4.394522 170 V 2.700889 4.328781 171 V 2.735175 4.248742 172 V 2.755514 4.280763 173 V 2.839765 4.447504 174 V 2.853382 4.627015 175 V 2.869586 4.634593 176 V 2.939315 4.756093 177 V 3.125340 4.954444 178 V 3.133006 4.821344 179 V 4.016005 10.859655 180 V 4.118481 10.602753 181 V 4.151373 10.153210 182 V 4.247212 10.260359 183 V 4.287170 10.375027 184 V 4.389988 10.568892 185 V 4.421300 10.507610 186 V 4.464732 10.424751 187 V 4.521898 10.546733 188 V 4.645702 10.712789 189 V 4.892649 11.636382 Total kinetic energy from orbitals= 4.957891869442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 0.001 173.592 -16.427 0.000 165.685 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004971457 0.015252615 0.013699462 2 6 -0.011006025 0.001653883 -0.018256037 3 6 -0.011005459 -0.001654938 -0.018262380 4 6 0.004968426 -0.015253224 0.013708274 5 1 -0.001479141 -0.000387849 -0.000142319 6 1 -0.001479161 0.000387448 -0.000141993 7 6 -0.004294022 -0.014628944 0.020482358 8 1 -0.000365292 0.003914922 -0.011773321 9 6 -0.004296938 0.014629490 0.020476589 10 1 -0.000366824 -0.003915037 -0.011771727 11 1 0.001648310 0.000154290 0.003609938 12 1 0.001646338 -0.000155580 0.003610369 13 8 -0.003991074 0.018075563 -0.000473197 14 6 0.022880095 -0.000000439 -0.021291819 15 1 -0.000565376 0.000000082 0.007630543 16 1 -0.008496969 0.000000274 -0.002826416 17 8 -0.003989934 -0.018074427 -0.000471844 18 6 0.014046818 -0.008922064 -0.000105394 19 1 -0.005671304 0.002517110 -0.003751951 20 1 -0.000763876 -0.000224659 0.004953601 21 6 0.014045954 0.008924010 -0.000103284 22 1 -0.000764244 0.000224592 0.004952876 23 1 -0.005671760 -0.002517116 -0.003752326 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880095 RMS 0.009296700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478680 RMS 0.003591499 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41547 0.41728 0.43887 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55185 -0.55185 -0.18635 0.18634 0.14235 D67 R13 D33 D3 D34 1 -0.14235 0.13194 -0.12185 0.12184 -0.12041 RFO step: Lambda0=4.216250691D-03 Lambda=-1.19720495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930175 RMS(Int)= 0.00049637 Iteration 2 RMS(Cart)= 0.00048846 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01191 0.00000 -0.00451 -0.00465 2.61894 R2 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04786 0.00084 0.00000 0.18361 0.18373 4.23159 R5 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R7 2.62357 0.01192 0.00000 -0.00450 -0.00464 2.61893 R8 4.04786 0.00084 0.00000 0.18360 0.18373 4.23159 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85368 0.00361 0.00000 0.00563 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R13 2.64439 0.00247 0.00000 -0.02292 -0.02276 2.62162 R14 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R15 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R16 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R17 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R20 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R23 2.91501 0.00339 0.00000 0.01878 0.01867 2.93368 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 A1 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06505 A2 2.10992 -0.00011 0.00000 -0.00751 -0.00760 2.10232 A3 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A4 1.70228 0.00252 0.00000 0.00320 0.00321 1.70549 A5 2.09656 -0.00077 0.00000 -0.00754 -0.00769 2.08888 A6 2.09448 0.00006 0.00000 0.00586 0.00601 2.10049 A7 1.71230 0.00001 0.00000 0.00307 0.00326 1.71556 A8 1.66230 0.00102 0.00000 -0.01266 -0.01282 1.64948 A9 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 A10 1.70226 0.00253 0.00000 0.00321 0.00322 1.70549 A11 2.09656 -0.00077 0.00000 -0.00754 -0.00768 2.08888 A12 2.09447 0.00006 0.00000 0.00586 0.00601 2.10048 A13 1.71229 0.00001 0.00000 0.00308 0.00326 1.71555 A14 1.66231 0.00102 0.00000 -0.01265 -0.01282 1.64949 A15 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02030 A16 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06505 A17 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A18 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.53309 0.00226 0.00000 0.00134 0.00051 1.53360 A20 1.88253 -0.00061 0.00000 -0.00884 -0.00863 1.87390 A21 1.77888 0.00558 0.00000 0.01672 0.01664 1.79552 A22 2.29956 -0.00319 0.00000 -0.03814 -0.03822 2.26134 A23 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A24 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A25 1.88257 -0.00061 0.00000 -0.00886 -0.00864 1.87392 A26 1.53310 0.00226 0.00000 0.00134 0.00051 1.53361 A27 1.77888 0.00558 0.00000 0.01672 0.01663 1.79551 A28 2.29953 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A29 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A30 1.94734 0.00302 0.00000 0.03834 0.03847 1.98581 A31 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A32 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A33 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A34 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A35 2.03078 -0.00764 0.00000 -0.07378 -0.07370 1.95708 A36 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A37 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A38 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A39 1.87873 0.00169 0.00000 0.00319 0.00325 1.88199 A40 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A41 1.96890 -0.00151 0.00000 -0.00031 -0.00052 1.96838 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A43 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A44 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A45 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A46 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A47 1.87873 0.00169 0.00000 0.00320 0.00325 1.88198 A48 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A49 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A50 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 D1 -1.13625 0.00079 0.00000 -0.00659 -0.00638 -1.14263 D2 -2.95066 -0.00061 0.00000 -0.01015 -0.01010 -2.96076 D3 0.61839 0.00355 0.00000 -0.01814 -0.01811 0.60027 D4 1.81395 -0.00074 0.00000 -0.03450 -0.03435 1.77960 D5 -0.00046 -0.00214 0.00000 -0.03806 -0.03806 -0.03852 D6 -2.71460 0.00202 0.00000 -0.04606 -0.04607 -2.76067 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.95167 -0.00154 0.00000 -0.02832 -0.02845 2.92322 D9 -2.95169 0.00154 0.00000 0.02832 0.02845 -2.92324 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.95431 -0.00331 0.00000 -0.04670 -0.04664 -3.00095 D12 0.99934 -0.00063 0.00000 -0.00378 -0.00368 0.99566 D13 -1.00654 0.00050 0.00000 -0.00646 -0.00622 -1.01276 D14 -0.82468 -0.00347 0.00000 -0.05298 -0.05302 -0.87770 D15 3.12897 -0.00079 0.00000 -0.01007 -0.01005 3.11891 D16 1.12309 0.00034 0.00000 -0.01274 -0.01260 1.11049 D17 1.21277 -0.00406 0.00000 -0.05065 -0.05071 1.16206 D18 -1.11677 -0.00138 0.00000 -0.00774 -0.00774 -1.12451 D19 -3.12264 -0.00025 0.00000 -0.01041 -0.01029 -3.13293 D20 1.51559 -0.00251 0.00000 0.01670 0.01671 1.53231 D21 -2.76307 -0.00298 0.00000 0.01343 0.01347 -2.74961 D22 -0.58841 -0.00301 0.00000 0.01887 0.01879 -0.56962 D23 -2.99031 0.00109 0.00000 0.01401 0.01390 -2.97642 D24 -0.98580 0.00062 0.00000 0.01074 0.01065 -0.97514 D25 1.18887 0.00059 0.00000 0.01617 0.01597 1.20484 D26 -1.21743 0.00147 0.00000 0.01189 0.01185 -1.20558 D27 0.78708 0.00100 0.00000 0.00861 0.00861 0.79569 D28 2.96175 0.00097 0.00000 0.01405 0.01393 2.97567 D29 1.13625 -0.00079 0.00000 0.00659 0.00639 1.14264 D30 -1.81396 0.00074 0.00000 0.03451 0.03435 -1.77961 D31 2.95063 0.00061 0.00000 0.01016 0.01011 2.96075 D32 0.00042 0.00214 0.00000 0.03808 0.03808 0.03850 D33 -0.61838 -0.00355 0.00000 0.01814 0.01811 -0.60027 D34 2.71460 -0.00202 0.00000 0.04606 0.04607 2.76067 D35 -0.99931 0.00063 0.00000 0.00379 0.00368 -0.99563 D36 2.95435 0.00331 0.00000 0.04669 0.04664 3.00098 D37 1.00657 -0.00050 0.00000 0.00646 0.00622 1.01279 D38 -3.12893 0.00079 0.00000 0.01006 0.01005 -3.11888 D39 0.82473 0.00347 0.00000 0.05296 0.05301 0.87774 D40 -1.12305 -0.00034 0.00000 0.01274 0.01259 -1.11046 D41 1.11678 0.00138 0.00000 0.00774 0.00775 1.12453 D42 -1.21274 0.00406 0.00000 0.05064 0.05071 -1.16203 D43 3.12266 0.00025 0.00000 0.01042 0.01030 3.13296 D44 0.58846 0.00301 0.00000 -0.01886 -0.01878 0.56967 D45 2.76312 0.00298 0.00000 -0.01343 -0.01347 2.74966 D46 -1.51555 0.00251 0.00000 -0.01670 -0.01671 -1.53225 D47 -1.18881 -0.00059 0.00000 -0.01618 -0.01598 -1.20479 D48 0.98586 -0.00062 0.00000 -0.01074 -0.01066 0.97520 D49 2.99038 -0.00109 0.00000 -0.01402 -0.01390 2.97647 D50 -2.96168 -0.00097 0.00000 -0.01406 -0.01394 -2.97561 D51 -0.78701 -0.00100 0.00000 -0.00862 -0.00862 -0.79563 D52 1.21751 -0.00147 0.00000 -0.01189 -0.01186 1.20564 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D54 1.80759 0.00091 0.00000 -0.02773 -0.02740 1.78019 D55 -1.92005 -0.00472 0.00000 -0.01441 -0.01436 -1.93441 D56 -1.80759 -0.00092 0.00000 0.02772 0.02739 -1.78020 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.55555 -0.00564 0.00000 0.01332 0.01304 2.56859 D59 1.92002 0.00473 0.00000 0.01441 0.01436 1.93438 D60 -2.55556 0.00564 0.00000 -0.01332 -0.01304 -2.56860 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D62 1.89192 0.00059 0.00000 0.01091 0.01099 1.90291 D63 -2.77840 0.00602 0.00000 0.02789 0.02798 -2.75042 D64 -0.09648 -0.00019 0.00000 0.01346 0.01336 -0.08311 D65 -1.89192 -0.00059 0.00000 -0.01091 -0.01099 -1.90290 D66 0.09651 0.00019 0.00000 -0.01347 -0.01338 0.08314 D67 2.77840 -0.00602 0.00000 -0.02789 -0.02798 2.75042 D68 2.17549 0.00393 0.00000 0.01703 0.01731 2.19279 D69 -1.88899 -0.00396 0.00000 -0.05222 -0.05244 -1.94143 D70 0.15263 0.00084 0.00000 -0.02007 -0.02008 0.13255 D71 -0.15265 -0.00084 0.00000 0.02008 0.02008 -0.13256 D72 -2.17550 -0.00393 0.00000 -0.01703 -0.01730 -2.19280 D73 1.88897 0.00396 0.00000 0.05223 0.05245 1.94142 D74 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D75 -2.18115 0.00176 0.00000 0.00412 0.00420 -2.17695 D76 2.08826 0.00132 0.00000 0.00157 0.00161 2.08987 D77 -2.08834 -0.00132 0.00000 -0.00157 -0.00161 -2.08995 D78 2.01373 0.00044 0.00000 0.00256 0.00259 2.01632 D79 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D80 2.18107 -0.00176 0.00000 -0.00412 -0.00420 2.17688 D81 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D82 -2.01381 -0.00044 0.00000 -0.00256 -0.00259 -2.01640 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190865 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.006361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656737 -0.704632 1.485656 2 6 0 1.032246 -1.362065 0.324862 3 6 0 1.032251 1.362064 0.324845 4 6 0 0.656733 0.704646 1.485642 5 1 0 0.179912 -1.248413 2.297183 6 1 0 0.179899 1.248440 2.297156 7 6 0 -0.672440 -0.693667 -0.964162 8 1 0 -0.319978 -1.380273 -1.716668 9 6 0 -0.672422 0.693635 -0.964179 10 1 0 -0.319943 1.380203 -1.716714 11 1 0 0.880604 2.437003 0.240825 12 1 0 0.880617 -2.437007 0.240863 13 8 0 -1.789331 -1.150950 -0.264284 14 6 0 -2.441756 0.000023 0.278543 15 1 0 -3.493585 0.000025 -0.037823 16 1 0 -2.338677 0.000041 1.370516 17 8 0 -1.789314 1.150963 -0.264329 18 6 0 2.098453 -0.776226 -0.574776 19 1 0 3.076837 -1.135530 -0.216744 20 1 0 2.001218 -1.169489 -1.597800 21 6 0 2.098474 0.776210 -0.574764 22 1 0 2.001289 1.169491 -1.597786 23 1 0 3.076855 1.135482 -0.216688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385881 0.000000 3 C 2.399942 2.724128 0.000000 4 C 1.409278 2.399940 1.385879 0.000000 5 H 1.087031 2.151613 3.381004 2.168040 0.000000 6 H 2.168040 3.381002 2.151610 1.087032 2.496853 7 C 2.787192 2.239262 2.965390 3.118256 3.416228 8 H 3.415457 2.448814 3.676508 3.944064 4.047009 9 C 3.118254 2.965371 2.239261 2.787185 3.890310 10 H 3.944060 3.676476 2.448820 3.415459 4.823987 11 H 3.386678 3.803021 1.088829 2.144936 4.278069 12 H 2.144937 1.088829 3.803023 3.386677 2.476327 13 O 3.040516 2.890149 3.824086 3.533936 3.232418 14 C 3.399164 3.731771 3.731758 3.399149 3.536473 15 H 4.476908 4.740250 4.740239 4.476893 4.528292 16 H 3.079339 3.783100 3.783079 3.079319 2.959838 17 O 3.533957 3.824089 2.890142 3.040517 4.024451 18 C 2.515760 1.513060 2.553113 2.918366 3.485958 19 H 2.990104 2.127207 3.272862 3.484432 3.837284 20 H 3.395795 2.161625 3.323285 3.850667 4.300498 21 C 2.918361 2.553114 1.513061 2.515753 4.003507 22 H 3.850684 3.323311 2.161627 3.395798 4.932997 23 H 3.484388 3.272834 2.127206 2.990073 4.516058 6 7 8 9 10 6 H 0.000000 7 C 3.890303 0.000000 8 H 4.823981 1.077926 0.000000 9 C 3.416222 1.387302 2.234178 0.000000 10 H 4.047019 2.234172 2.760475 1.077926 0.000000 11 H 2.476322 3.696625 4.454747 2.627405 2.527864 12 H 4.278068 2.627415 2.527854 3.696618 4.454722 13 O 4.024415 1.395128 2.078704 2.267121 3.267322 14 C 3.536442 2.270682 3.223046 2.270682 3.223048 15 H 4.528261 3.049290 3.846495 3.049294 3.846501 16 H 2.959795 2.950982 3.938416 2.950980 3.938416 17 O 3.232416 2.267120 3.267322 1.395130 2.078708 18 C 4.003512 2.799337 2.741824 3.160676 3.435527 19 H 4.516111 3.848501 3.721294 4.238095 4.485191 20 H 4.932977 2.788611 2.333775 3.319797 3.450051 21 C 3.485952 3.160718 3.435589 2.799345 2.741824 22 H 4.300497 3.319889 3.450175 2.788660 2.333808 23 H 3.837255 4.238127 4.485246 3.848513 3.721317 11 12 13 14 15 11 H 0.000000 12 H 4.874010 0.000000 13 O 4.500788 3.006284 0.000000 14 C 4.120482 4.120522 1.430055 0.000000 15 H 5.014981 5.015021 2.068939 1.098377 0.000000 16 H 4.192703 4.192753 2.073435 1.096828 1.821326 17 O 3.006251 4.500810 2.301913 1.430054 2.068937 18 C 3.531741 2.215081 3.918123 4.684464 5.671135 19 H 4.218506 2.593575 4.866425 5.655940 6.670228 20 H 4.200369 2.498606 4.018317 4.962704 5.830450 21 C 2.215090 3.531741 4.350331 4.684473 5.671146 22 H 2.498602 4.200401 4.640202 4.962752 5.830504 23 H 2.593606 4.218470 5.376784 5.655934 6.670227 16 17 18 19 20 16 H 0.000000 17 O 2.073437 0.000000 18 C 4.906615 4.350307 0.000000 19 H 5.756450 5.376778 1.102054 0.000000 20 H 5.386408 4.640126 1.100314 1.750837 0.000000 21 C 4.906615 3.918126 1.552436 2.177182 2.200410 22 H 5.386440 4.018348 2.200410 2.894340 2.338979 23 H 5.756425 4.866427 2.177183 2.271012 2.894366 21 22 23 21 C 0.000000 22 H 1.100313 0.000000 23 H 1.102054 1.750837 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 -0.700283 0.704640 1.465560 2 6 0 -1.042292 1.362063 0.294453 3 6 0 -1.042287 -1.362065 0.294454 4 6 0 -0.700274 -0.704638 1.465556 5 1 0 -0.246970 1.248428 2.290447 6 1 0 -0.246949 -1.248425 2.290437 7 6 0 0.698724 0.693663 -0.945061 8 1 0 0.368023 1.380262 -1.707388 9 6 0 0.698711 -0.693639 -0.945070 10 1 0 0.367998 -1.380213 -1.707416 11 1 0 -0.888287 -2.437004 0.214833 12 1 0 -0.888316 2.437006 0.214838 13 8 0 1.795047 1.150954 -0.213389 14 6 0 2.431611 -0.000013 0.347964 15 1 0 3.492095 -0.000014 0.061946 16 1 0 2.297205 -0.000024 1.436525 17 8 0 1.795038 -1.150959 -0.213420 18 6 0 -2.082212 0.776215 -0.635439 19 1 0 -3.070479 1.135518 -0.305665 20 1 0 -1.955628 1.169471 -1.655251 21 6 0 -2.082229 -0.776221 -0.635418 22 1 0 -1.955693 -1.169508 -1.655223 23 1 0 -3.070491 -1.135494 -0.305594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376491 1.0404435 0.9659699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9161367301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000003 0.013852 -0.000001 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121351 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002929073 0.004707828 0.004935161 2 6 -0.004613695 0.000729355 -0.006803876 3 6 -0.004614336 -0.000730349 -0.006805755 4 6 0.002928396 -0.004707731 0.004937778 5 1 -0.000908465 -0.000056851 -0.000293230 6 1 -0.000908489 0.000056688 -0.000293138 7 6 -0.000436164 -0.006638065 0.006957104 8 1 -0.000161520 0.002436326 -0.004638859 9 6 -0.000437305 0.006638408 0.006954412 10 1 -0.000162019 -0.002436229 -0.004638233 11 1 0.000905132 0.000171917 0.001927078 12 1 0.000904195 -0.000172182 0.001927164 13 8 -0.001789797 0.004431726 -0.000189539 14 6 0.005965598 -0.000000229 -0.006586577 15 1 -0.000466809 0.000000015 0.002491260 16 1 -0.002965082 0.000000104 -0.000671178 17 8 -0.001789182 -0.004431391 -0.000189099 18 6 0.004722863 -0.002881054 0.000218204 19 1 -0.001480006 0.000607242 -0.001112304 20 1 -0.000432361 -0.000035901 0.001383715 21 6 0.004722612 0.002881756 0.000218856 22 1 -0.000432520 0.000035803 0.001383486 23 1 -0.001480118 -0.000607185 -0.001112430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957104 RMS 0.003210399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892338 RMS 0.001175184 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41544 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55902 -0.55902 -0.17960 0.17960 0.14574 D67 R13 D33 D3 D34 1 -0.14574 0.12718 -0.11962 0.11962 -0.11606 RFO step: Lambda0=5.910556929D-04 Lambda=-2.37043811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505249 RMS(Int)= 0.00048805 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R2 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23159 0.00085 0.00000 0.11066 0.11069 4.34228 R5 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R7 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R8 4.23159 0.00085 0.00000 0.11065 0.11069 4.34228 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R13 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R14 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R15 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63641 -0.00146 0.00000 -0.01139 -0.01140 2.62501 R17 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R20 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 A1 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A3 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A4 1.70549 0.00112 0.00000 0.00242 0.00245 1.70794 A5 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A6 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A7 1.71556 0.00007 0.00000 0.01322 0.01330 1.72887 A8 1.64948 0.00032 0.00000 -0.00911 -0.00920 1.64028 A9 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A10 1.70549 0.00112 0.00000 0.00242 0.00245 1.70794 A11 2.08888 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A12 2.10048 -0.00011 0.00000 0.00311 0.00317 2.10366 A13 1.71555 0.00007 0.00000 0.01322 0.01331 1.72886 A14 1.64949 0.00032 0.00000 -0.00911 -0.00920 1.64029 A15 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02441 A16 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A17 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.53360 0.00095 0.00000 0.01029 0.00993 1.54353 A20 1.87390 -0.00034 0.00000 -0.00521 -0.00514 1.86876 A21 1.79552 0.00236 0.00000 0.01204 0.01204 1.80756 A22 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A23 1.98581 0.00117 0.00000 0.02802 0.02795 2.01376 A24 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A25 1.87392 -0.00034 0.00000 -0.00523 -0.00515 1.86877 A26 1.53361 0.00095 0.00000 0.01029 0.00993 1.54354 A27 1.79551 0.00236 0.00000 0.01204 0.01204 1.80755 A28 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22345 A29 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A30 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A31 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A32 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A33 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A34 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A35 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A36 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A37 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A38 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A39 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A40 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A41 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A44 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A46 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A47 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A48 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A49 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A50 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 D1 -1.14263 0.00029 0.00000 -0.00344 -0.00336 -1.14599 D2 -2.96076 -0.00040 0.00000 -0.01786 -0.01779 -2.97855 D3 0.60027 0.00134 0.00000 -0.01199 -0.01198 0.58830 D4 1.77960 -0.00043 0.00000 -0.03389 -0.03383 1.74578 D5 -0.03852 -0.00112 0.00000 -0.04831 -0.04826 -0.08679 D6 -2.76067 0.00062 0.00000 -0.04244 -0.04245 -2.80312 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.92322 -0.00073 0.00000 -0.03063 -0.03069 2.89253 D9 -2.92324 0.00073 0.00000 0.03064 0.03070 -2.89254 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.00095 -0.00161 0.00000 -0.04058 -0.04058 -3.04153 D12 0.99566 -0.00027 0.00000 -0.00274 -0.00270 0.99296 D13 -1.01276 -0.00004 0.00000 -0.00866 -0.00848 -1.02124 D14 -0.87770 -0.00164 0.00000 -0.04677 -0.04678 -0.92448 D15 3.11891 -0.00031 0.00000 -0.00892 -0.00890 3.11001 D16 1.11049 -0.00007 0.00000 -0.01484 -0.01468 1.09581 D17 1.16206 -0.00176 0.00000 -0.04230 -0.04235 1.11971 D18 -1.12451 -0.00043 0.00000 -0.00446 -0.00447 -1.12898 D19 -3.13293 -0.00020 0.00000 -0.01038 -0.01025 3.14000 D20 1.53231 -0.00098 0.00000 0.01520 0.01520 1.54750 D21 -2.74961 -0.00111 0.00000 0.01419 0.01419 -2.73542 D22 -0.56962 -0.00117 0.00000 0.01223 0.01221 -0.55742 D23 -2.97642 0.00052 0.00000 0.01308 0.01304 -2.96338 D24 -0.97514 0.00039 0.00000 0.01206 0.01203 -0.96311 D25 1.20484 0.00033 0.00000 0.01010 0.01005 1.21489 D26 -1.20558 0.00072 0.00000 0.02403 0.02404 -1.18154 D27 0.79569 0.00059 0.00000 0.02301 0.02303 0.81872 D28 2.97567 0.00053 0.00000 0.02106 0.02105 2.99673 D29 1.14264 -0.00029 0.00000 0.00344 0.00336 1.14600 D30 -1.77961 0.00043 0.00000 0.03390 0.03383 -1.74577 D31 2.96075 0.00040 0.00000 0.01787 0.01781 2.97855 D32 0.03850 0.00112 0.00000 0.04833 0.04828 0.08678 D33 -0.60027 -0.00134 0.00000 0.01198 0.01197 -0.58830 D34 2.76067 -0.00062 0.00000 0.04244 0.04245 2.80312 D35 -0.99563 0.00027 0.00000 0.00273 0.00270 -0.99294 D36 3.00098 0.00161 0.00000 0.04057 0.04057 3.04155 D37 1.01279 0.00004 0.00000 0.00865 0.00848 1.02127 D38 -3.11888 0.00031 0.00000 0.00891 0.00889 -3.10999 D39 0.87774 0.00164 0.00000 0.04675 0.04676 0.92450 D40 -1.11046 0.00007 0.00000 0.01483 0.01467 -1.09578 D41 1.12453 0.00043 0.00000 0.00446 0.00447 1.12900 D42 -1.16203 0.00176 0.00000 0.04230 0.04234 -1.11969 D43 3.13296 0.00020 0.00000 0.01038 0.01025 -3.13998 D44 0.56967 0.00117 0.00000 -0.01224 -0.01222 0.55746 D45 2.74966 0.00111 0.00000 -0.01419 -0.01419 2.73546 D46 -1.53225 0.00098 0.00000 -0.01521 -0.01521 -1.54746 D47 -1.20479 -0.00033 0.00000 -0.01012 -0.01007 -1.21485 D48 0.97520 -0.00039 0.00000 -0.01208 -0.01205 0.96315 D49 2.97647 -0.00052 0.00000 -0.01309 -0.01306 2.96341 D50 -2.97561 -0.00053 0.00000 -0.02108 -0.02108 -2.99669 D51 -0.79563 -0.00059 0.00000 -0.02304 -0.02305 -0.81869 D52 1.20564 -0.00072 0.00000 -0.02406 -0.02407 1.18158 D53 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 1.78019 0.00026 0.00000 -0.00925 -0.00920 1.77099 D55 -1.93441 -0.00208 0.00000 -0.01243 -0.01239 -1.94680 D56 -1.78020 -0.00026 0.00000 0.00924 0.00919 -1.77101 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.56859 -0.00234 0.00000 -0.00319 -0.00321 2.56539 D59 1.93438 0.00208 0.00000 0.01244 0.01241 1.94678 D60 -2.56860 0.00234 0.00000 0.00319 0.00321 -2.56540 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 1.90291 0.00032 0.00000 0.03271 0.03268 1.93559 D63 -2.75042 0.00275 0.00000 0.05688 0.05714 -2.69327 D64 -0.08311 -0.00001 0.00000 0.03191 0.03180 -0.05131 D65 -1.90290 -0.00032 0.00000 -0.03271 -0.03268 -1.93558 D66 0.08314 0.00001 0.00000 -0.03192 -0.03182 0.05132 D67 2.75042 -0.00275 0.00000 -0.05688 -0.05714 2.69328 D68 2.19279 0.00124 0.00000 -0.02875 -0.02871 2.16408 D69 -1.94143 -0.00147 0.00000 -0.06285 -0.06284 -2.00427 D70 0.13255 0.00015 0.00000 -0.05045 -0.05044 0.08211 D71 -0.13256 -0.00015 0.00000 0.05045 0.05045 -0.08212 D72 -2.19280 -0.00124 0.00000 0.02876 0.02872 -2.16408 D73 1.94142 0.00147 0.00000 0.06286 0.06285 2.00426 D74 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D75 -2.17695 0.00067 0.00000 0.00610 0.00612 -2.17083 D76 2.08987 0.00050 0.00000 0.00438 0.00439 2.09426 D77 -2.08995 -0.00050 0.00000 -0.00437 -0.00438 -2.09432 D78 2.01632 0.00017 0.00000 0.00172 0.00174 2.01806 D79 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D80 2.17688 -0.00068 0.00000 -0.00609 -0.00611 2.17077 D81 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D82 -2.01640 -0.00017 0.00000 -0.00171 -0.00172 -2.01812 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217476 0.001800 NO RMS Displacement 0.035028 0.001200 NO Predicted change in Energy=-9.747514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705978 -0.705552 1.509663 2 6 0 1.065616 -1.365634 0.348216 3 6 0 1.065616 1.365628 0.348196 4 6 0 0.705974 0.705564 1.509651 5 1 0 0.213352 -1.246238 2.314362 6 1 0 0.213341 1.246261 2.314339 7 6 0 -0.701474 -0.691043 -0.956535 8 1 0 -0.339148 -1.347161 -1.734613 9 6 0 -0.701462 0.691019 -0.956556 10 1 0 -0.339122 1.347105 -1.734654 11 1 0 0.923426 2.443284 0.285415 12 1 0 0.923429 -2.443291 0.285455 13 8 0 -1.813384 -1.149169 -0.261294 14 6 0 -2.486559 0.000022 0.242051 15 1 0 -3.530015 0.000023 -0.105394 16 1 0 -2.453760 0.000041 1.338769 17 8 0 -1.813369 1.149186 -0.261335 18 6 0 2.110398 -0.778933 -0.578237 19 1 0 3.095533 -1.137828 -0.249747 20 1 0 1.982147 -1.173296 -1.595224 21 6 0 2.110413 0.778914 -0.578231 22 1 0 1.982201 1.173286 -1.595219 23 1 0 3.095545 1.137787 -0.249707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.401693 2.731262 0.000000 4 C 1.411115 2.401694 1.383476 0.000000 5 H 1.087457 2.146238 3.378462 2.167894 0.000000 6 H 2.167894 3.378462 2.146239 1.087457 2.492499 7 C 2.839589 2.297837 3.009124 3.164411 3.441499 8 H 3.468325 2.512346 3.697388 3.978845 4.087742 9 C 3.164416 3.009122 2.297834 2.839589 3.910083 10 H 3.978847 3.697376 2.512349 3.468331 4.839957 11 H 3.385444 3.812088 1.088807 2.136752 4.270059 12 H 2.136752 1.088807 3.812088 3.385444 2.460408 13 O 3.111313 2.950763 3.870959 3.594919 3.278884 14 C 3.506703 3.807130 3.807111 3.506689 3.624522 15 H 4.588015 4.815662 4.815646 4.588002 4.628302 16 H 3.242069 3.902854 3.902829 3.242049 3.101368 17 O 3.594940 3.870972 2.950751 3.111315 4.059540 18 C 2.517361 1.514630 2.559100 2.921544 3.490599 19 H 2.998727 2.128384 3.278017 3.493361 3.859194 20 H 3.389353 2.157309 3.326116 3.846944 4.291715 21 C 2.921537 2.559100 1.514629 2.517357 4.008388 22 H 3.846956 3.326136 2.157310 3.389357 4.926230 23 H 3.493323 3.277993 2.128382 2.998701 4.534871 6 7 8 9 10 6 H 0.000000 7 C 3.910071 0.000000 8 H 4.839948 1.080359 0.000000 9 C 3.441498 1.382062 2.211520 0.000000 10 H 4.087753 2.211519 2.694266 1.080359 0.000000 11 H 2.460410 3.742559 4.476838 2.693174 2.622273 12 H 4.270057 2.693181 2.622266 3.742561 4.476827 13 O 4.059505 1.389095 2.093619 2.259658 3.252018 14 C 3.624493 2.258475 3.214572 2.258474 3.214573 15 H 4.628275 3.033588 3.827648 3.033589 3.827651 16 H 3.101327 2.969264 3.966386 2.969262 3.966384 17 O 3.278883 2.259659 3.252018 1.389096 2.093620 18 C 4.008395 2.838567 2.767737 3.195378 3.443471 19 H 4.534915 3.887986 3.747757 4.273340 4.491848 20 H 4.926217 2.800413 2.331967 3.329463 3.429308 21 C 3.490596 3.195403 3.443510 2.838573 2.767739 22 H 4.291717 3.329527 3.429394 2.800450 2.331994 23 H 3.859171 4.273357 4.491884 3.887994 3.747775 11 12 13 14 15 11 H 0.000000 12 H 4.886575 0.000000 13 O 4.549147 3.076334 0.000000 14 C 4.195165 4.195198 1.423784 0.000000 15 H 5.094643 5.094675 2.071659 1.099781 0.000000 16 H 4.299346 4.299390 2.071465 1.097209 1.801092 17 O 3.076308 4.549169 2.298356 1.423784 2.071658 18 C 3.540830 2.219222 3.953934 4.734096 5.713547 19 H 4.222418 2.590118 4.908944 5.718070 6.724094 20 H 4.211572 2.504141 4.023184 4.972081 5.829254 21 C 2.219223 3.540832 4.383393 4.734099 5.713552 22 H 2.504134 4.211598 4.645387 4.972115 5.829292 23 H 2.590131 4.222393 5.415523 5.718061 6.724089 16 17 18 19 20 16 H 0.000000 17 O 2.071465 0.000000 18 C 5.011313 4.383380 0.000000 19 H 5.883264 5.415523 1.098728 0.000000 20 H 5.446311 4.645334 1.098286 1.746767 0.000000 21 C 5.011309 3.953934 1.557847 2.179969 2.204960 22 H 5.446333 4.023205 2.204960 2.896731 2.346582 23 H 5.883240 4.908941 2.179968 2.275615 2.896752 21 22 23 21 C 0.000000 22 H 1.098286 0.000000 23 H 1.098728 1.746768 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 -0.771892 0.705566 1.471780 2 6 0 -1.079767 1.365632 0.295543 3 6 0 -1.079751 -1.365630 0.295557 4 6 0 -0.771880 -0.705549 1.471786 5 1 0 -0.315374 1.246266 2.297490 6 1 0 -0.315349 -1.246233 2.297500 7 6 0 0.743353 0.691036 -0.929696 8 1 0 0.415823 1.347141 -1.723058 9 6 0 0.743349 -0.691026 -0.929699 10 1 0 0.415813 -1.347124 -1.723066 11 1 0 -0.934916 -2.443285 0.239146 12 1 0 -0.934947 2.443289 0.239124 13 8 0 1.823394 1.149177 -0.185920 14 6 0 2.473633 -0.000004 0.346746 15 1 0 3.531447 -0.000003 0.045833 16 1 0 2.392317 -0.000010 1.440937 17 8 0 1.823393 -1.149179 -0.185932 18 6 0 -2.082510 0.778914 -0.676245 19 1 0 -3.081222 1.137807 -0.391691 20 1 0 -1.909367 1.173265 -1.686562 21 6 0 -2.082516 -0.778933 -0.676220 22 1 0 -1.909408 -1.173317 -1.686530 23 1 0 -3.081224 -1.137808 -0.391623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282067 1.0116595 0.9431953 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1570424716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000003 0.008543 -0.000001 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149277 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000393530 0.000458965 0.000594262 2 6 -0.000535850 0.000003448 -0.000934013 3 6 -0.000536054 -0.000003650 -0.000933954 4 6 0.000393631 -0.000458926 0.000594232 5 1 0.000031216 0.000000584 0.000052808 6 1 0.000031238 -0.000000584 0.000052839 7 6 0.000666867 -0.001225601 0.000489134 8 1 -0.000239813 0.000255043 -0.000524430 9 6 0.000666861 0.001225892 0.000488880 10 1 -0.000239902 -0.000255050 -0.000524406 11 1 0.000220146 0.000046323 0.000260934 12 1 0.000220072 -0.000046302 0.000260929 13 8 -0.000623432 0.000157157 0.000094635 14 6 -0.000492126 0.000000012 0.000082355 15 1 -0.000063402 0.000000002 -0.000240723 16 1 -0.000191610 -0.000000002 -0.000208400 17 8 -0.000623351 -0.000157299 0.000094566 18 6 0.000501555 -0.000109483 0.000202502 19 1 0.000050043 -0.000021806 -0.000075022 20 1 -0.000090591 0.000019445 0.000022722 21 6 0.000501570 0.000109466 0.000202525 22 1 -0.000090656 -0.000019496 0.000022716 23 1 0.000050056 0.000021862 -0.000075092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225892 RMS 0.000400170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850943 RMS 0.000235537 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41539 0.41739 0.43852 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56207 -0.56207 -0.17462 0.17462 0.15434 D67 R13 D33 D3 D22 1 -0.15434 0.12449 -0.11764 0.11763 -0.11193 RFO step: Lambda0=7.320609040D-06 Lambda=-1.89305362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395832 RMS(Int)= 0.00047485 Iteration 2 RMS(Cart)= 0.00056917 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61401 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34228 0.00051 0.00000 0.02132 0.02131 4.36359 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86224 0.00019 0.00000 0.00064 0.00066 2.86290 R7 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61400 R8 4.34228 0.00051 0.00000 0.02134 0.02133 4.36361 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R16 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R17 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R20 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69053 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A2 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A4 1.70794 0.00034 0.00000 -0.00025 -0.00022 1.70772 A5 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A6 2.10366 -0.00013 0.00000 0.00023 0.00022 2.10388 A7 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A8 1.64028 -0.00002 0.00000 -0.00100 -0.00104 1.63924 A9 2.02440 0.00000 0.00000 -0.00024 -0.00020 2.02420 A10 1.70794 0.00034 0.00000 -0.00025 -0.00022 1.70772 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A12 2.10366 -0.00013 0.00000 0.00023 0.00023 2.10388 A13 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73456 A14 1.64029 -0.00002 0.00000 -0.00101 -0.00105 1.63924 A15 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02420 A16 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A18 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A19 1.54353 -0.00001 0.00000 0.00364 0.00361 1.54714 A20 1.86876 -0.00012 0.00000 -0.00115 -0.00114 1.86762 A21 1.80756 0.00078 0.00000 0.00152 0.00164 1.80920 A22 2.22345 -0.00006 0.00000 -0.00601 -0.00594 2.21751 A23 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A24 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A25 1.86877 -0.00012 0.00000 -0.00116 -0.00115 1.86762 A26 1.54354 -0.00001 0.00000 0.00363 0.00360 1.54713 A27 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A28 2.22345 -0.00006 0.00000 -0.00600 -0.00594 2.21752 A29 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A30 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A31 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A32 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A33 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A34 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A35 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A36 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A37 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A38 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A39 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A40 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A41 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A43 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A44 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A45 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A46 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A47 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A48 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A49 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A50 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 D1 -1.14599 0.00008 0.00000 -0.00130 -0.00126 -1.14725 D2 -2.97855 -0.00011 0.00000 -0.00735 -0.00733 -2.98588 D3 0.58830 0.00023 0.00000 -0.00259 -0.00258 0.58572 D4 1.74578 0.00005 0.00000 0.00105 0.00107 1.74684 D5 -0.08679 -0.00014 0.00000 -0.00500 -0.00499 -0.09178 D6 -2.80312 0.00020 0.00000 -0.00024 -0.00025 -2.80337 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89253 -0.00002 0.00000 0.00246 0.00245 2.89498 D9 -2.89254 0.00002 0.00000 -0.00245 -0.00244 -2.89498 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04153 -0.00020 0.00000 -0.00550 -0.00548 -3.04701 D12 0.99296 -0.00011 0.00000 -0.00020 -0.00024 0.99273 D13 -1.02124 -0.00009 0.00000 -0.00074 -0.00060 -1.02184 D14 -0.92448 -0.00012 0.00000 -0.00593 -0.00593 -0.93041 D15 3.11001 -0.00003 0.00000 -0.00064 -0.00069 3.10932 D16 1.09581 -0.00001 0.00000 -0.00118 -0.00105 1.09475 D17 1.11971 -0.00012 0.00000 -0.00548 -0.00545 1.11426 D18 -1.12898 -0.00003 0.00000 -0.00018 -0.00021 -1.12919 D19 3.14000 -0.00001 0.00000 -0.00073 -0.00057 3.13942 D20 1.54750 -0.00020 0.00000 0.00492 0.00492 1.55242 D21 -2.73542 -0.00020 0.00000 0.00462 0.00462 -2.73080 D22 -0.55742 -0.00022 0.00000 0.00250 0.00251 -0.55491 D23 -2.96338 0.00016 0.00000 0.00406 0.00406 -2.95932 D24 -0.96311 0.00016 0.00000 0.00376 0.00376 -0.95935 D25 1.21489 0.00014 0.00000 0.00164 0.00165 1.21654 D26 -1.18154 0.00013 0.00000 0.00990 0.00990 -1.17164 D27 0.81872 0.00014 0.00000 0.00960 0.00960 0.82832 D28 2.99673 0.00011 0.00000 0.00748 0.00749 3.00422 D29 1.14600 -0.00008 0.00000 0.00130 0.00126 1.14725 D30 -1.74577 -0.00005 0.00000 -0.00105 -0.00107 -1.74684 D31 2.97855 0.00011 0.00000 0.00734 0.00732 2.98587 D32 0.08678 0.00014 0.00000 0.00500 0.00499 0.09177 D33 -0.58830 -0.00023 0.00000 0.00260 0.00259 -0.58571 D34 2.80312 -0.00020 0.00000 0.00025 0.00026 2.80338 D35 -0.99294 0.00011 0.00000 0.00017 0.00021 -0.99273 D36 3.04155 0.00020 0.00000 0.00547 0.00545 3.04701 D37 1.02127 0.00009 0.00000 0.00072 0.00058 1.02184 D38 -3.10999 0.00003 0.00000 0.00061 0.00067 -3.10933 D39 0.92450 0.00012 0.00000 0.00591 0.00591 0.93041 D40 -1.09578 0.00001 0.00000 0.00116 0.00103 -1.09476 D41 1.12900 0.00003 0.00000 0.00016 0.00019 1.12919 D42 -1.11969 0.00012 0.00000 0.00546 0.00543 -1.11426 D43 -3.13998 0.00001 0.00000 0.00071 0.00055 -3.13943 D44 0.55746 0.00022 0.00000 -0.00256 -0.00256 0.55489 D45 2.73546 0.00020 0.00000 -0.00468 -0.00468 2.73079 D46 -1.54746 0.00020 0.00000 -0.00498 -0.00497 -1.55243 D47 -1.21485 -0.00014 0.00000 -0.00168 -0.00169 -1.21655 D48 0.96315 -0.00016 0.00000 -0.00380 -0.00381 0.95935 D49 2.96341 -0.00016 0.00000 -0.00410 -0.00410 2.95931 D50 -2.99669 -0.00011 0.00000 -0.00752 -0.00753 -3.00422 D51 -0.81869 -0.00014 0.00000 -0.00964 -0.00964 -0.82833 D52 1.18158 -0.00013 0.00000 -0.00994 -0.00994 1.17164 D53 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D54 1.77099 -0.00014 0.00000 0.00110 0.00109 1.77209 D55 -1.94680 -0.00071 0.00000 -0.00131 -0.00136 -1.94816 D56 -1.77101 0.00014 0.00000 -0.00110 -0.00109 -1.77209 D57 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 2.56539 -0.00058 0.00000 -0.00242 -0.00246 2.56293 D59 1.94678 0.00071 0.00000 0.00134 0.00139 1.94817 D60 -2.56540 0.00058 0.00000 0.00243 0.00247 -2.56293 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D62 1.93559 0.00018 0.00000 0.04150 0.04148 1.97707 D63 -2.69327 0.00058 0.00000 0.04742 0.04747 -2.64580 D64 -0.05131 0.00006 0.00000 0.04194 0.04194 -0.00937 D65 -1.93558 -0.00018 0.00000 -0.04151 -0.04149 -1.97707 D66 0.05132 -0.00006 0.00000 -0.04196 -0.04196 0.00936 D67 2.69328 -0.00058 0.00000 -0.04742 -0.04748 2.64580 D68 2.16408 -0.00022 0.00000 -0.06458 -0.06467 2.09941 D69 -2.00427 -0.00016 0.00000 -0.06486 -0.06476 -2.06903 D70 0.08211 -0.00009 0.00000 -0.06714 -0.06713 0.01498 D71 -0.08212 0.00009 0.00000 0.06715 0.06714 -0.01498 D72 -2.16408 0.00022 0.00000 0.06459 0.06468 -2.09940 D73 2.00426 0.00016 0.00000 0.06487 0.06477 2.06903 D74 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D75 -2.17083 0.00007 0.00000 0.00233 0.00233 -2.16850 D76 2.09426 0.00007 0.00000 0.00222 0.00221 2.09647 D77 -2.09432 -0.00007 0.00000 -0.00214 -0.00214 -2.09646 D78 2.01806 0.00000 0.00000 0.00015 0.00015 2.01822 D79 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D80 2.17077 -0.00007 0.00000 -0.00225 -0.00225 2.16852 D81 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D82 -2.01812 0.00000 0.00000 -0.00007 -0.00008 -2.01820 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178914 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.474417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729072 -0.705737 1.517889 2 6 0 1.079252 -1.366537 0.354205 3 6 0 1.079270 1.366534 0.354188 4 6 0 0.729080 0.705753 1.517879 5 1 0 0.244716 -1.245973 2.327900 6 1 0 0.244730 1.246006 2.327882 7 6 0 -0.708456 -0.691159 -0.941933 8 1 0 -0.351995 -1.342438 -1.727398 9 6 0 -0.708452 0.691153 -0.941943 10 1 0 -0.351983 1.342420 -1.727414 11 1 0 0.942106 2.445255 0.297540 12 1 0 0.942077 -2.445257 0.297573 13 8 0 -1.815539 -1.149534 -0.238402 14 6 0 -2.517599 0.000012 0.222856 15 1 0 -3.540078 0.000016 -0.185122 16 1 0 -2.548438 0.000019 1.319478 17 8 0 -1.815526 1.149547 -0.238414 18 6 0 2.114506 -0.779127 -0.583006 19 1 0 3.103284 -1.139350 -0.266927 20 1 0 1.973420 -1.172438 -1.598731 21 6 0 2.114512 0.779099 -0.583019 22 1 0 1.973423 1.172394 -1.598751 23 1 0 3.103297 1.139318 -0.266955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383272 0.000000 3 C 2.402321 2.733071 0.000000 4 C 1.411490 2.402320 1.383272 0.000000 5 H 1.087462 2.146265 3.378937 2.167944 0.000000 6 H 2.167943 3.378936 2.146265 1.087462 2.491980 7 C 2.849108 2.309114 3.018277 3.173097 3.450820 8 H 3.479365 2.526286 3.704059 3.986933 4.100098 9 C 3.173098 3.018273 2.309123 2.849112 3.918273 10 H 3.986931 3.704055 2.526289 3.479363 4.847824 11 H 3.385761 3.814679 1.088881 2.135526 4.270114 12 H 2.135526 1.088881 3.814680 3.385761 2.459028 13 O 3.123549 2.962784 3.880938 3.605787 3.292394 14 C 3.565958 3.849940 3.849947 3.565961 3.689725 15 H 4.650158 4.847324 4.847330 4.650160 4.710884 16 H 3.358501 3.994916 3.994923 3.358504 3.220422 17 O 3.605781 3.880930 2.962787 3.123546 4.070514 18 C 2.517652 1.514981 2.560060 2.921984 3.491050 19 H 3.001745 2.129349 3.280529 3.496682 3.862112 20 H 3.388146 2.156658 3.325625 3.845679 4.290951 21 C 2.921985 2.560061 1.514980 2.517653 4.008804 22 H 3.845677 3.325621 2.156657 3.388145 4.924989 23 H 3.496690 3.280535 2.129350 3.001752 4.538102 6 7 8 9 10 6 H 0.000000 7 C 3.918272 0.000000 8 H 4.847826 1.080826 0.000000 9 C 3.450822 1.382312 2.208957 0.000000 10 H 4.100096 2.208959 2.684858 1.080825 0.000000 11 H 2.459027 3.754696 4.485720 2.708789 2.644117 12 H 4.270114 2.708781 2.644115 3.754692 4.485718 13 O 4.070520 1.389495 2.096731 2.260252 3.250998 14 C 3.689728 2.259966 3.208660 2.259966 3.208661 15 H 4.710886 3.011407 3.787436 3.011404 3.787435 16 H 3.220426 2.996204 3.988735 2.996204 3.988735 17 O 3.292391 2.260252 3.250997 1.389493 2.096731 18 C 4.008802 2.847047 2.776793 3.203069 3.448797 19 H 4.538093 3.896905 3.756751 4.282023 4.497897 20 H 4.924991 2.802762 2.335169 3.331183 3.427619 21 C 3.491051 3.203065 3.448794 2.847049 2.776791 22 H 4.290949 3.331173 3.427609 2.802757 2.335161 23 H 3.862120 4.282021 4.497894 3.896908 3.756748 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 O 4.562274 3.093641 0.000000 14 C 4.237257 4.237249 1.423764 0.000000 15 H 5.128560 5.128554 2.073243 1.100868 0.000000 16 H 4.382628 4.382620 2.070170 1.097056 1.801991 17 O 3.093645 4.562266 2.299081 1.423765 2.073244 18 C 3.542107 2.219459 3.962475 4.765801 5.721861 19 H 4.223589 2.587445 4.918917 5.756071 6.740854 20 H 4.212738 2.505935 4.025821 4.986188 5.811334 21 C 2.219459 3.542107 4.391320 4.765802 5.721861 22 H 2.505935 4.212733 4.647380 4.986182 5.811327 23 H 2.587445 4.223594 5.425367 5.756075 6.740856 16 17 18 19 20 16 H 0.000000 17 O 2.070170 0.000000 18 C 5.096033 4.391319 0.000000 19 H 5.979699 5.425363 1.098794 0.000000 20 H 5.507976 4.647386 1.098316 1.746823 0.000000 21 C 5.096034 3.962473 1.558226 2.181291 2.204558 22 H 5.507972 4.025814 2.204558 2.897326 2.344833 23 H 5.979706 4.918917 2.181291 2.278668 2.897321 21 22 23 21 C 0.000000 22 H 1.098316 0.000000 23 H 1.098794 1.746823 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 -0.795393 0.705742 1.472218 2 6 0 -1.091970 1.366535 0.293729 3 6 0 -1.091979 -1.366536 0.293725 4 6 0 -0.795397 -0.705748 1.472215 5 1 0 -0.348604 1.245984 2.303537 6 1 0 -0.348609 -1.245995 2.303531 7 6 0 0.753166 0.691157 -0.919261 8 1 0 0.433011 1.342431 -1.720216 9 6 0 0.753167 -0.691155 -0.919265 10 1 0 0.433009 -1.342427 -1.720219 11 1 0 -0.952363 -2.445256 0.243417 12 1 0 -0.952352 2.445256 0.243426 13 8 0 1.826902 1.149540 -0.165821 14 6 0 2.507128 -0.000002 0.327079 15 1 0 3.547201 -0.000003 -0.033693 16 1 0 2.487764 -0.000003 1.423964 17 8 0 1.826898 -1.149541 -0.165822 18 6 0 -2.083261 0.779117 -0.689861 19 1 0 -3.085466 1.139337 -0.419352 20 1 0 -1.895856 1.172423 -1.698070 21 6 0 -2.083262 -0.779110 -0.689867 22 1 0 -1.895850 -1.172409 -1.698078 23 1 0 -3.085470 -1.139331 -0.419368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294160 1.0021288 0.9342794 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8477367437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 0.002196 0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276912 A.U. after 12 cycles NFock= 12 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 0.000114058 -0.000066645 -0.000098825 2 6 0.000053503 -0.000023177 0.000090446 3 6 0.000053239 0.000023372 0.000090319 4 6 0.000114139 0.000066571 -0.000098725 5 1 -0.000005653 -0.000015947 -0.000026733 6 1 -0.000005568 0.000015980 -0.000026699 7 6 -0.000092821 0.000198176 -0.000088104 8 1 0.000048423 -0.000072397 0.000104853 9 6 -0.000092165 -0.000198236 -0.000087717 10 1 0.000048432 0.000072387 0.000104777 11 1 -0.000002499 -0.000012738 -0.000034478 12 1 -0.000002551 0.000012746 -0.000034516 13 8 0.000055328 0.000158540 0.000188333 14 6 -0.000012614 0.000000172 0.000305910 15 1 0.000007693 0.000000000 -0.000180878 16 1 -0.000162807 -0.000000014 -0.000376451 17 8 0.000054610 -0.000158654 0.000188354 18 6 -0.000069344 0.000079791 -0.000036065 19 1 -0.000041893 0.000015330 0.000016442 20 1 0.000024746 0.000015257 0.000009665 21 6 -0.000069095 -0.000079918 -0.000036052 22 1 0.000024758 -0.000015276 0.000009698 23 1 -0.000041918 -0.000015321 0.000016446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376451 RMS 0.000099558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371327 RMS 0.000069738 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41537 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56183 -0.56183 -0.17439 0.17439 0.15275 D67 R13 D33 D3 D22 1 -0.15274 0.12458 -0.11761 0.11761 -0.11189 RFO step: Lambda0=2.235135478D-07 Lambda=-1.56514482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943666 RMS(Int)= 0.00176101 Iteration 2 RMS(Cart)= 0.00212348 RMS(Int)= 0.00049915 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00015 0.00000 -0.00001 -0.00009 2.61392 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 4.36359 0.00002 0.00000 -0.00290 -0.00294 4.36065 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R6 2.86290 -0.00005 0.00000 -0.00015 -0.00003 2.86287 R7 2.61400 -0.00015 0.00000 0.00000 -0.00008 2.61393 R8 4.36361 0.00002 0.00000 -0.00316 -0.00320 4.36041 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R11 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R12 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62577 0.00005 0.00000 0.00001 0.00005 2.62581 R15 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R16 2.62576 0.00005 0.00000 0.00005 0.00008 2.62584 R17 2.69052 -0.00011 0.00000 -0.00271 -0.00279 2.68773 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R20 2.69053 -0.00011 0.00000 -0.00273 -0.00281 2.68771 R21 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R22 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R25 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 A1 2.06883 0.00000 0.00000 -0.00015 -0.00007 2.06876 A2 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A3 2.09070 0.00002 0.00000 0.00047 0.00042 2.09111 A4 1.70772 0.00006 0.00000 -0.00300 -0.00288 1.70484 A5 2.07729 0.00002 0.00000 -0.00008 -0.00019 2.07710 A6 2.10388 -0.00002 0.00000 0.00070 0.00067 2.10455 A7 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A8 1.63924 -0.00007 0.00000 0.00215 0.00198 1.64122 A9 2.02420 0.00000 0.00000 -0.00091 -0.00076 2.02344 A10 1.70772 0.00006 0.00000 -0.00294 -0.00281 1.70490 A11 2.07729 0.00002 0.00000 -0.00009 -0.00020 2.07709 A12 2.10388 -0.00002 0.00000 0.00067 0.00063 2.10452 A13 1.73456 0.00000 0.00000 0.00169 0.00172 1.73627 A14 1.63924 -0.00007 0.00000 0.00221 0.00204 1.64128 A15 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A16 2.06883 0.00000 0.00000 -0.00017 -0.00009 2.06874 A17 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A18 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A19 1.54714 -0.00014 0.00000 -0.00104 -0.00115 1.54599 A20 1.86762 0.00000 0.00000 0.00007 0.00009 1.86771 A21 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A22 2.21751 0.00009 0.00000 0.00088 0.00112 2.21863 A23 2.01745 -0.00004 0.00000 0.00407 0.00454 2.02199 A24 1.90699 -0.00006 0.00000 -0.00071 -0.00160 1.90538 A25 1.86762 0.00000 0.00000 0.00013 0.00015 1.86777 A26 1.54713 -0.00014 0.00000 -0.00095 -0.00106 1.54607 A27 1.80920 0.00017 0.00000 -0.00681 -0.00628 1.80292 A28 2.21752 0.00009 0.00000 0.00083 0.00107 2.21858 A29 1.90699 -0.00006 0.00000 -0.00073 -0.00162 1.90536 A30 2.01745 -0.00004 0.00000 0.00405 0.00451 2.02196 A31 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A32 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A33 1.91528 0.00006 0.00000 -0.00200 -0.00129 1.91399 A34 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A35 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A36 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A37 1.91528 0.00006 0.00000 -0.00198 -0.00127 1.91401 A38 1.86561 0.00010 0.00000 0.00170 -0.00174 1.86387 A39 1.88584 -0.00003 0.00000 0.00004 0.00006 1.88590 A40 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A41 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A42 1.83820 0.00001 0.00000 -0.00009 -0.00010 1.83810 A43 1.90481 0.00000 0.00000 0.00031 0.00029 1.90510 A44 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A45 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A46 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A47 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88588 A48 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A49 1.90480 0.00000 0.00000 0.00031 0.00030 1.90510 A50 1.83819 0.00001 0.00000 -0.00008 -0.00009 1.83811 D1 -1.14725 0.00004 0.00000 -0.00189 -0.00175 -1.14900 D2 -2.98588 0.00000 0.00000 -0.00203 -0.00196 -2.98784 D3 0.58572 0.00000 0.00000 -0.00104 -0.00103 0.58468 D4 1.74684 0.00003 0.00000 0.00137 0.00146 1.74830 D5 -0.09178 -0.00001 0.00000 0.00123 0.00124 -0.09054 D6 -2.80337 -0.00002 0.00000 0.00222 0.00217 -2.80120 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D8 2.89498 -0.00002 0.00000 0.00324 0.00319 2.89817 D9 -2.89498 0.00002 0.00000 -0.00322 -0.00317 -2.89815 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04701 0.00001 0.00000 0.00209 0.00215 -3.04485 D12 0.99273 -0.00003 0.00000 0.00153 0.00137 0.99410 D13 -1.02184 -0.00005 0.00000 0.00540 0.00598 -1.01587 D14 -0.93041 0.00004 0.00000 0.00162 0.00161 -0.92880 D15 3.10932 0.00000 0.00000 0.00105 0.00083 3.11015 D16 1.09475 -0.00002 0.00000 0.00493 0.00543 1.10018 D17 1.11426 0.00003 0.00000 0.00143 0.00154 1.11580 D18 -1.12919 -0.00001 0.00000 0.00087 0.00076 -1.12843 D19 3.13942 -0.00003 0.00000 0.00474 0.00537 -3.13839 D20 1.55242 -0.00001 0.00000 0.00139 0.00138 1.55380 D21 -2.73080 -0.00001 0.00000 0.00119 0.00119 -2.72961 D22 -0.55491 0.00000 0.00000 0.00097 0.00100 -0.55391 D23 -2.95932 0.00001 0.00000 -0.00068 -0.00066 -2.95997 D24 -0.95935 0.00002 0.00000 -0.00088 -0.00084 -0.96019 D25 1.21654 0.00003 0.00000 -0.00110 -0.00104 1.21550 D26 -1.17164 -0.00002 0.00000 0.00216 0.00216 -1.16948 D27 0.82832 -0.00002 0.00000 0.00197 0.00198 0.83030 D28 3.00422 -0.00001 0.00000 0.00174 0.00178 3.00600 D29 1.14725 -0.00004 0.00000 0.00191 0.00177 1.14902 D30 -1.74684 -0.00003 0.00000 -0.00133 -0.00142 -1.74827 D31 2.98587 0.00000 0.00000 0.00207 0.00201 2.98788 D32 0.09177 0.00001 0.00000 -0.00117 -0.00118 0.09060 D33 -0.58571 0.00000 0.00000 0.00096 0.00095 -0.58476 D34 2.80338 0.00002 0.00000 -0.00228 -0.00224 2.80114 D35 -0.99273 0.00003 0.00000 -0.00146 -0.00130 -0.99403 D36 3.04701 -0.00001 0.00000 -0.00202 -0.00208 3.04493 D37 1.02184 0.00005 0.00000 -0.00532 -0.00590 1.01594 D38 -3.10933 0.00000 0.00000 -0.00099 -0.00076 -3.11009 D39 0.93041 -0.00004 0.00000 -0.00155 -0.00154 0.92887 D40 -1.09476 0.00002 0.00000 -0.00485 -0.00536 -1.10012 D41 1.12919 0.00001 0.00000 -0.00081 -0.00070 1.12849 D42 -1.11426 -0.00003 0.00000 -0.00137 -0.00148 -1.11574 D43 -3.13943 0.00003 0.00000 -0.00467 -0.00530 3.13846 D44 0.55489 0.00000 0.00000 -0.00079 -0.00082 0.55408 D45 2.73079 0.00001 0.00000 -0.00101 -0.00101 2.72977 D46 -1.55243 0.00001 0.00000 -0.00120 -0.00120 -1.55363 D47 -1.21655 -0.00003 0.00000 0.00118 0.00112 -1.21543 D48 0.95935 -0.00002 0.00000 0.00096 0.00092 0.96027 D49 2.95931 -0.00001 0.00000 0.00076 0.00074 2.96005 D50 -3.00422 0.00001 0.00000 -0.00169 -0.00173 -3.00594 D51 -0.82833 0.00002 0.00000 -0.00192 -0.00192 -0.83025 D52 1.17164 0.00002 0.00000 -0.00211 -0.00211 1.16953 D53 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D54 1.77209 -0.00014 0.00000 -0.00082 -0.00084 1.77125 D55 -1.94816 -0.00018 0.00000 0.00812 0.00790 -1.94026 D56 -1.77209 0.00014 0.00000 0.00088 0.00090 -1.77119 D57 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 D58 2.56293 -0.00003 0.00000 0.00905 0.00884 2.57177 D59 1.94817 0.00018 0.00000 -0.00824 -0.00802 1.94015 D60 -2.56293 0.00003 0.00000 -0.00902 -0.00882 -2.57174 D61 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D62 1.97707 0.00013 0.00000 0.08270 0.08253 2.05960 D63 -2.64580 0.00005 0.00000 0.07925 0.07933 -2.56647 D64 -0.00937 0.00007 0.00000 0.08626 0.08615 0.07679 D65 -1.97707 -0.00013 0.00000 -0.08265 -0.08248 -2.05955 D66 0.00936 -0.00006 0.00000 -0.08614 -0.08603 -0.07668 D67 2.64580 -0.00005 0.00000 -0.07929 -0.07937 2.56643 D68 2.09941 -0.00019 0.00000 -0.13395 -0.13433 1.96508 D69 -2.06903 -0.00016 0.00000 -0.13473 -0.13431 -2.20333 D70 0.01498 -0.00010 0.00000 -0.13794 -0.13785 -0.12287 D71 -0.01498 0.00010 0.00000 0.13790 0.13780 0.12282 D72 -2.09940 0.00019 0.00000 0.13391 0.13429 -1.96512 D73 2.06903 0.00016 0.00000 0.13467 0.13425 2.20328 D74 0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00010 D75 -2.16850 -0.00003 0.00000 0.00020 0.00018 -2.16832 D76 2.09647 -0.00002 0.00000 0.00015 0.00013 2.09660 D77 -2.09646 0.00002 0.00000 -0.00038 -0.00036 -2.09681 D78 2.01822 0.00000 0.00000 -0.00007 -0.00006 2.01815 D79 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D80 2.16852 0.00003 0.00000 -0.00042 -0.00040 2.16812 D81 0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00010 D82 -2.01820 0.00000 0.00000 -0.00016 -0.00017 -2.01837 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301014 0.001800 NO RMS Displacement 0.039322 0.001200 NO Predicted change in Energy=-9.009429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758276 -0.705655 1.524729 2 6 0 1.094195 -1.366339 0.356839 3 6 0 1.094113 1.366303 0.356790 4 6 0 0.758242 0.705642 1.524715 5 1 0 0.286688 -1.246206 2.341792 6 1 0 0.286632 1.246191 2.341765 7 6 0 -0.712468 -0.691162 -0.910018 8 1 0 -0.367930 -1.343594 -1.700233 9 6 0 -0.712416 0.691139 -0.910034 10 1 0 -0.367894 1.343490 -1.700326 11 1 0 0.957957 2.445323 0.302591 12 1 0 0.958050 -2.445361 0.302655 13 8 0 -1.803163 -1.147400 -0.179951 14 6 0 -2.554214 0.000054 0.197099 15 1 0 -3.526698 0.000042 -0.323356 16 1 0 -2.707727 0.000088 1.282010 17 8 0 -1.803148 1.147458 -0.180040 18 6 0 2.116751 -0.778964 -0.594206 19 1 0 3.109583 -1.139473 -0.291774 20 1 0 1.961704 -1.172249 -1.607952 21 6 0 2.116761 0.778947 -0.594177 22 1 0 1.961823 1.172267 -1.607925 23 1 0 3.109561 1.139435 -0.291619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383225 0.000000 3 C 2.402057 2.732643 0.000000 4 C 1.411297 2.402063 1.383232 0.000000 5 H 1.087282 2.146284 3.378960 2.167877 0.000000 6 H 2.167879 3.378965 2.146295 1.087282 2.492396 7 C 2.844519 2.307557 3.016903 3.168907 3.446832 8 H 3.475009 2.523861 3.703033 3.983456 4.095849 9 C 3.168918 3.016957 2.307431 2.844477 3.914829 10 H 3.983496 3.703081 2.523829 3.475043 4.844969 11 H 3.385581 3.814483 1.088926 2.135407 4.270402 12 H 2.135405 1.088926 3.814477 3.385584 2.459021 13 O 3.108383 2.954786 3.873113 3.591719 3.276649 14 C 3.637749 3.899158 3.899029 3.637689 3.771418 15 H 4.719579 4.866448 4.866330 4.719529 4.816436 16 H 3.545443 4.144596 4.144462 3.545372 3.412171 17 O 3.591818 3.873243 2.954691 3.108393 4.056683 18 C 2.518077 1.514964 2.559757 2.922230 3.491064 19 H 3.002753 2.129309 3.280498 3.497554 3.862098 20 H 3.388162 2.156536 3.325233 3.845569 4.290877 21 C 2.922206 2.559751 1.514970 2.518064 4.008781 22 H 3.845600 3.325297 2.156543 3.388182 4.924973 23 H 3.497431 3.280413 2.129304 3.002656 4.538144 6 7 8 9 10 6 H 0.000000 7 C 3.914796 0.000000 8 H 4.844913 1.081117 0.000000 9 C 3.446792 1.382302 2.209802 0.000000 10 H 4.095897 2.209781 2.687084 1.081119 0.000000 11 H 2.459030 3.754768 4.486109 2.708831 2.642649 12 H 4.270402 2.708952 2.642664 3.754825 4.486141 13 O 4.056547 1.389520 2.099915 2.258977 3.252088 14 C 3.771320 2.257325 3.191410 2.257335 3.191401 15 H 4.816351 2.956658 3.698508 2.956686 3.698506 16 H 3.412043 3.043661 4.021680 3.043662 4.021676 17 O 3.276649 2.258976 3.252103 1.389537 2.099917 18 C 4.008805 2.848144 2.777722 3.203925 3.449895 19 H 4.538279 3.897600 3.757462 4.282647 4.499108 20 H 4.924936 2.805308 2.337749 3.333200 3.429943 21 C 3.491052 3.203984 3.449961 2.848108 2.777730 22 H 4.290896 3.333358 3.430135 2.805368 2.337828 23 H 3.862000 4.282687 4.499174 3.897552 3.757498 11 12 13 14 15 11 H 0.000000 12 H 4.890685 0.000000 13 O 4.556785 3.088998 0.000000 14 C 4.280866 4.281028 1.422285 0.000000 15 H 5.146197 5.146344 2.075514 1.102995 0.000000 16 H 4.513943 4.514121 2.066953 1.095718 1.802197 17 O 3.088865 4.556924 2.294858 1.422276 2.075507 18 C 3.541621 2.218969 3.958924 4.801140 5.703396 19 H 4.222976 2.586075 4.914025 5.797941 6.733477 20 H 4.212424 2.505704 4.026665 5.002601 5.757344 21 C 2.218970 3.541621 4.387277 4.801125 5.703391 22 H 2.505692 4.212495 4.647052 5.002678 5.757438 23 H 2.586084 4.222905 5.420050 5.797877 6.733436 16 17 18 19 20 16 H 0.000000 17 O 2.066958 0.000000 18 C 5.234759 4.387281 0.000000 19 H 6.133229 5.420098 1.098703 0.000000 20 H 5.615144 4.646943 1.098360 1.746719 0.000000 21 C 5.234729 3.958913 1.557912 2.181164 2.204303 22 H 5.615197 4.026720 2.204299 2.897196 2.344516 23 H 6.133129 4.913982 2.181167 2.278908 2.897274 21 22 23 21 C 0.000000 22 H 1.098359 0.000000 23 H 1.098701 1.746723 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 -0.810744 0.705720 1.470590 2 6 0 -1.099781 1.366333 0.290183 3 6 0 -1.099634 -1.366310 0.290288 4 6 0 -0.810677 -0.705577 1.470655 5 1 0 -0.372166 1.246328 2.305800 6 1 0 -0.372051 -1.246069 2.305914 7 6 0 0.756037 0.691132 -0.903495 8 1 0 0.443309 1.343512 -1.706872 9 6 0 0.756018 -0.691170 -0.903436 10 1 0 0.443338 -1.343572 -1.706817 11 1 0 -0.961397 -2.445330 0.241628 12 1 0 -0.961607 2.445355 0.241417 13 8 0 1.816703 1.147438 -0.130488 14 6 0 2.552128 0.000023 0.276311 15 1 0 3.544616 0.000032 -0.204902 16 1 0 2.662203 0.000052 1.366486 17 8 0 1.816745 -1.147420 -0.130451 18 6 0 -2.083537 0.778880 -0.700898 19 1 0 -3.087661 1.139379 -0.438367 20 1 0 -1.888148 1.172113 -1.707668 21 6 0 -2.083512 -0.779032 -0.700783 22 1 0 -1.888214 -1.172403 -1.707515 23 1 0 -3.087592 -1.139529 -0.438085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399608 0.9975055 0.9284103 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648535652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000518 -0.000009 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424465 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000107804 -0.000187045 -0.000136539 2 6 0.000017937 -0.000051183 0.000140643 3 6 0.000020503 0.000050096 0.000142847 4 6 0.000107273 0.000187771 -0.000138518 5 1 -0.000133855 0.000004287 -0.000061754 6 1 -0.000134310 -0.000004413 -0.000061918 7 6 0.000126007 -0.000040781 -0.000588477 8 1 0.000193492 0.000017701 0.000081019 9 6 0.000119309 0.000040901 -0.000591735 10 1 0.000194253 -0.000017452 0.000081949 11 1 -0.000036181 -0.000012764 -0.000012565 12 1 -0.000035348 0.000012568 -0.000012030 13 8 -0.000184073 -0.000468659 0.000788236 14 6 -0.000053261 -0.000001320 0.000166173 15 1 0.000221800 -0.000000192 -0.000314054 16 1 0.000088535 0.000000171 -0.000217104 17 8 -0.000178821 0.000469774 0.000788510 18 6 -0.000205595 0.000072206 -0.000066352 19 1 -0.000005925 -0.000024001 0.000033220 20 1 -0.000008074 0.000021493 0.000005919 21 6 -0.000207672 -0.000071678 -0.000066468 22 1 -0.000008098 -0.000021423 0.000005761 23 1 -0.000005700 0.000023944 0.000033237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788510 RMS 0.000213143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440588 RMS 0.000106693 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41535 0.41663 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56173 0.56172 0.17479 -0.17478 -0.15236 D67 R13 D33 D3 D22 1 0.15236 -0.12434 0.11766 -0.11766 0.11195 RFO step: Lambda0=5.410760263D-09 Lambda=-4.49545537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897172 RMS(Int)= 0.03249797 Iteration 2 RMS(Cart)= 0.04401503 RMS(Int)= 0.00454938 Iteration 3 RMS(Cart)= 0.00269500 RMS(Int)= 0.00386308 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61392 -0.00016 0.00000 -0.00114 -0.00160 2.61232 R2 2.66697 0.00020 0.00000 -0.00035 -0.00132 2.66565 R3 2.05467 0.00001 0.00000 -0.00085 -0.00085 2.05382 R4 4.36065 -0.00028 0.00000 -0.02146 -0.02185 4.33880 R5 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R6 2.86287 -0.00010 0.00000 -0.00077 0.00012 2.86299 R7 2.61393 -0.00016 0.00000 -0.00126 -0.00172 2.61221 R8 4.36041 -0.00028 0.00000 -0.01936 -0.01975 4.34066 R9 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 R10 2.86288 -0.00010 0.00000 -0.00085 0.00003 2.86291 R11 2.05466 0.00001 0.00000 -0.00084 -0.00084 2.05383 R12 2.04301 -0.00001 0.00000 0.00131 0.00131 2.04433 R13 2.61217 0.00020 0.00000 0.00171 0.00119 2.61337 R14 2.62581 0.00044 0.00000 0.00730 0.00756 2.63338 R15 2.04302 -0.00001 0.00000 0.00126 0.00126 2.04428 R16 2.62584 0.00044 0.00000 0.00702 0.00726 2.63310 R17 2.68773 0.00007 0.00000 -0.00504 -0.00568 2.68205 R18 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R19 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R20 2.68771 0.00007 0.00000 -0.00488 -0.00553 2.68218 R21 2.07625 0.00001 0.00000 0.00012 0.00012 2.07636 R22 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R23 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R24 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R25 2.07624 0.00001 0.00000 0.00014 0.00014 2.07638 A1 2.06876 0.00002 0.00000 -0.00016 0.00046 2.06922 A2 2.09712 -0.00003 0.00000 -0.00005 -0.00035 2.09677 A3 2.09111 0.00001 0.00000 -0.00051 -0.00093 2.09019 A4 1.70484 -0.00004 0.00000 -0.01111 -0.01031 1.69453 A5 2.07710 0.00001 0.00000 -0.00080 -0.00152 2.07558 A6 2.10455 -0.00001 0.00000 0.00302 0.00268 2.10723 A7 1.73628 0.00000 0.00000 0.00070 0.00098 1.73726 A8 1.64122 -0.00005 0.00000 0.00633 0.00510 1.64632 A9 2.02344 0.00004 0.00000 -0.00031 0.00079 2.02423 A10 1.70490 -0.00004 0.00000 -0.01159 -0.01079 1.69411 A11 2.07709 0.00001 0.00000 -0.00073 -0.00145 2.07564 A12 2.10452 -0.00001 0.00000 0.00326 0.00291 2.10743 A13 1.73627 0.00000 0.00000 0.00069 0.00097 1.73725 A14 1.64128 -0.00005 0.00000 0.00592 0.00469 1.64596 A15 2.02343 0.00004 0.00000 -0.00023 0.00087 2.02430 A16 2.06874 0.00002 0.00000 -0.00003 0.00059 2.06934 A17 2.09112 0.00001 0.00000 -0.00055 -0.00096 2.09016 A18 2.09713 -0.00003 0.00000 -0.00011 -0.00040 2.09673 A19 1.54599 -0.00002 0.00000 -0.00161 -0.00210 1.54388 A20 1.86771 0.00001 0.00000 0.00126 0.00153 1.86924 A21 1.80291 -0.00019 0.00000 -0.03039 -0.02597 1.77694 A22 2.21863 -0.00001 0.00000 0.00361 0.00501 2.22364 A23 2.02199 0.00006 0.00000 0.01820 0.02176 2.04375 A24 1.90538 0.00005 0.00000 -0.00540 -0.01238 1.89300 A25 1.86777 0.00001 0.00000 0.00072 0.00100 1.86877 A26 1.54607 -0.00002 0.00000 -0.00232 -0.00281 1.54326 A27 1.80292 -0.00019 0.00000 -0.03050 -0.02609 1.77683 A28 2.21858 -0.00001 0.00000 0.00400 0.00539 2.22398 A29 1.90536 0.00005 0.00000 -0.00521 -0.01222 1.89315 A30 2.02196 0.00006 0.00000 0.01841 0.02196 2.04392 A31 1.86386 -0.00027 0.00000 -0.01870 -0.04452 1.81934 A32 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A33 1.91399 -0.00014 0.00000 -0.00588 0.00011 1.91409 A34 1.87727 0.00041 0.00000 -0.00749 -0.02886 1.84841 A35 1.92163 0.00022 0.00000 0.00793 0.00763 1.92925 A36 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A37 1.91401 -0.00014 0.00000 -0.00604 -0.00005 1.91395 A38 1.86387 -0.00027 0.00000 -0.01875 -0.04461 1.81925 A39 1.88590 -0.00004 0.00000 0.00069 0.00077 1.88667 A40 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A41 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96849 A42 1.83810 0.00001 0.00000 0.00002 -0.00002 1.83808 A43 1.90510 0.00000 0.00000 0.00082 0.00073 1.90583 A44 1.93701 -0.00001 0.00000 -0.00020 0.00005 1.93707 A45 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A46 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A47 1.88588 -0.00004 0.00000 0.00076 0.00084 1.88673 A48 1.93701 -0.00001 0.00000 -0.00016 0.00009 1.93710 A49 1.90510 0.00000 0.00000 0.00078 0.00069 1.90580 A50 1.83811 0.00001 0.00000 -0.00004 -0.00009 1.83802 D1 -1.14900 -0.00001 0.00000 -0.00634 -0.00521 -1.15422 D2 -2.98784 0.00002 0.00000 -0.00013 0.00033 -2.98750 D3 0.58468 -0.00009 0.00000 -0.00503 -0.00498 0.57971 D4 1.74830 -0.00005 0.00000 -0.00975 -0.00902 1.73928 D5 -0.09054 -0.00003 0.00000 -0.00354 -0.00347 -0.09401 D6 -2.80120 -0.00013 0.00000 -0.00844 -0.00878 -2.80998 D7 0.00002 0.00000 0.00000 -0.00021 -0.00021 -0.00019 D8 2.89817 -0.00005 0.00000 -0.00336 -0.00373 2.89443 D9 -2.89815 0.00005 0.00000 0.00312 0.00350 -2.89465 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 -3.04485 -0.00002 0.00000 0.00818 0.00837 -3.03648 D12 0.99410 0.00000 0.00000 0.00466 0.00348 0.99758 D13 -1.01587 0.00002 0.00000 0.02385 0.02807 -0.98780 D14 -0.92880 -0.00002 0.00000 0.00444 0.00421 -0.92460 D15 3.11015 -0.00001 0.00000 0.00092 -0.00069 3.10946 D16 1.10018 0.00002 0.00000 0.02011 0.02391 1.12409 D17 1.11580 0.00000 0.00000 0.00566 0.00634 1.12214 D18 -1.12843 0.00002 0.00000 0.00214 0.00145 -1.12698 D19 -3.13839 0.00004 0.00000 0.02132 0.02604 -3.11235 D20 1.55380 0.00007 0.00000 0.00584 0.00584 1.55964 D21 -2.72961 0.00007 0.00000 0.00566 0.00571 -2.72390 D22 -0.55391 0.00008 0.00000 0.00444 0.00467 -0.54924 D23 -2.95997 -0.00001 0.00000 -0.00276 -0.00264 -2.96261 D24 -0.96019 -0.00001 0.00000 -0.00293 -0.00277 -0.96297 D25 1.21550 0.00001 0.00000 -0.00416 -0.00381 1.21170 D26 -1.16948 -0.00003 0.00000 0.00123 0.00124 -1.16823 D27 0.83030 -0.00003 0.00000 0.00106 0.00111 0.83141 D28 3.00600 -0.00002 0.00000 -0.00017 0.00007 3.00607 D29 1.14902 0.00001 0.00000 0.00625 0.00513 1.15414 D30 -1.74827 0.00005 0.00000 0.00947 0.00874 -1.73953 D31 2.98788 -0.00002 0.00000 -0.00024 -0.00071 2.98717 D32 0.09060 0.00003 0.00000 0.00297 0.00290 0.09350 D33 -0.58476 0.00009 0.00000 0.00567 0.00562 -0.57914 D34 2.80114 0.00013 0.00000 0.00889 0.00924 2.81037 D35 -0.99403 0.00000 0.00000 -0.00512 -0.00394 -0.99797 D36 3.04493 0.00002 0.00000 -0.00868 -0.00887 3.03606 D37 1.01594 -0.00002 0.00000 -0.02437 -0.02860 0.98734 D38 -3.11009 0.00001 0.00000 -0.00132 0.00028 -3.10980 D39 0.92887 0.00002 0.00000 -0.00488 -0.00464 0.92423 D40 -1.10012 -0.00001 0.00000 -0.02057 -0.02437 -1.12449 D41 1.12849 -0.00002 0.00000 -0.00252 -0.00183 1.12665 D42 -1.11574 0.00000 0.00000 -0.00608 -0.00675 -1.12250 D43 3.13846 -0.00004 0.00000 -0.02177 -0.02649 3.11197 D44 0.55408 -0.00008 0.00000 -0.00558 -0.00582 0.54826 D45 2.72977 -0.00007 0.00000 -0.00676 -0.00681 2.72297 D46 -1.55363 -0.00007 0.00000 -0.00698 -0.00698 -1.56061 D47 -1.21543 -0.00001 0.00000 0.00379 0.00344 -1.21199 D48 0.96027 0.00001 0.00000 0.00261 0.00245 0.96272 D49 2.96005 0.00001 0.00000 0.00239 0.00228 2.96233 D50 -3.00594 0.00002 0.00000 0.00001 -0.00023 -3.00617 D51 -0.83025 0.00003 0.00000 -0.00117 -0.00122 -0.83147 D52 1.16953 0.00003 0.00000 -0.00139 -0.00140 1.16814 D53 -0.00004 0.00000 0.00000 0.00027 0.00027 0.00023 D54 1.77125 -0.00002 0.00000 -0.00037 -0.00014 1.77111 D55 -1.94026 0.00019 0.00000 0.03756 0.03529 -1.90497 D56 -1.77119 0.00002 0.00000 -0.00031 -0.00054 -1.77173 D57 0.00010 0.00000 0.00000 -0.00095 -0.00095 -0.00085 D58 2.57177 0.00021 0.00000 0.03698 0.03448 2.60625 D59 1.94015 -0.00019 0.00000 -0.03672 -0.03444 1.90571 D60 -2.57174 -0.00021 0.00000 -0.03736 -0.03485 -2.60660 D61 -0.00007 0.00000 0.00000 0.00057 0.00058 0.00051 D62 2.05960 0.00001 0.00000 0.21928 0.21590 2.27551 D63 -2.56647 -0.00009 0.00000 0.20712 0.20578 -2.36069 D64 0.07679 0.00007 0.00000 0.23473 0.23109 0.30787 D65 -2.05955 -0.00001 0.00000 -0.21960 -0.21620 -2.27576 D66 -0.07668 -0.00007 0.00000 -0.23563 -0.23198 -0.30865 D67 2.56643 0.00009 0.00000 -0.20662 -0.20526 2.36117 D68 1.96508 -0.00021 0.00000 -0.37176 -0.37452 1.59056 D69 -2.20333 -0.00014 0.00000 -0.36216 -0.35846 -2.56180 D70 -0.12287 -0.00014 0.00000 -0.37711 -0.37499 -0.49785 D71 0.12282 0.00015 0.00000 0.37745 0.37533 0.49815 D72 -1.96512 0.00021 0.00000 0.37210 0.37486 -1.59026 D73 2.20328 0.00014 0.00000 0.36260 0.35890 2.56218 D74 -0.00010 0.00000 0.00000 0.00065 0.00065 0.00055 D75 -2.16832 -0.00002 0.00000 0.00236 0.00227 -2.16605 D76 2.09660 -0.00003 0.00000 0.00204 0.00191 2.09851 D77 -2.09681 0.00003 0.00000 -0.00067 -0.00054 -2.09735 D78 2.01815 0.00001 0.00000 0.00103 0.00107 2.01922 D79 -0.00011 0.00000 0.00000 0.00072 0.00072 0.00060 D80 2.16812 0.00002 0.00000 -0.00108 -0.00098 2.16713 D81 -0.00010 0.00000 0.00000 0.00063 0.00063 0.00053 D82 -2.01837 -0.00001 0.00000 0.00031 0.00027 -2.01809 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684194 0.001800 NO RMS Displacement 0.100236 0.001200 NO Predicted change in Energy=-4.771211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822679 -0.705193 1.539259 2 6 0 1.122706 -1.366080 0.362746 3 6 0 1.123354 1.366308 0.362930 4 6 0 0.822912 0.705406 1.539260 5 1 0 0.372805 -1.244571 2.368653 6 1 0 0.373190 1.244904 2.368662 7 6 0 -0.725640 -0.691471 -0.820520 8 1 0 -0.416075 -1.348559 -1.622218 9 6 0 -0.725987 0.691462 -0.820557 10 1 0 -0.416156 1.348938 -1.621804 11 1 0 0.984527 2.445342 0.314762 12 1 0 0.983820 -2.445113 0.314645 13 8 0 -1.764346 -1.132985 -0.003170 14 6 0 -2.608930 -0.000233 0.130657 15 1 0 -3.385483 -0.000122 -0.659659 16 1 0 -3.069788 -0.000303 1.120539 17 8 0 -1.764342 1.132643 -0.002827 18 6 0 2.110847 -0.779462 -0.624556 19 1 0 3.113967 -1.140736 -0.359010 20 1 0 1.917991 -1.172973 -1.631805 21 6 0 2.110890 0.779406 -0.624746 22 1 0 1.917526 1.172715 -1.631982 23 1 0 3.114211 1.140654 -0.359886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382379 0.000000 3 C 2.401098 2.732387 0.000000 4 C 1.410599 2.401065 1.382320 0.000000 5 H 1.086834 2.144943 3.376823 2.166310 0.000000 6 H 2.166294 3.376790 2.144865 1.086838 2.489475 7 C 2.822417 2.295995 3.008951 3.149260 3.418088 8 H 3.455918 2.511620 3.698805 3.968476 4.069422 9 C 3.149245 3.008546 2.296981 2.822767 3.889296 10 H 3.968184 3.698358 2.511884 3.455683 4.824157 11 H 3.384001 3.814227 1.088994 2.133750 4.267098 12 H 2.133768 1.088998 3.814280 3.383983 2.456337 13 O 3.042169 2.919468 3.836575 3.528835 3.194590 14 C 3.775853 3.980516 3.981372 3.776192 3.930362 15 H 4.800103 4.820261 4.821040 4.800375 4.984380 16 H 3.977875 4.473991 4.474822 3.978248 3.867484 17 O 3.528221 3.835661 2.920131 3.042111 3.980258 18 C 2.519323 1.515027 2.560195 2.923304 3.492337 19 H 3.007179 2.129984 3.281616 3.501514 3.868449 20 H 3.387356 2.155922 3.325412 3.844887 4.289101 21 C 2.923430 2.560226 1.514987 2.519382 4.009721 22 H 3.844737 3.325080 2.155890 3.387231 4.922856 23 H 3.502146 3.282073 2.129999 3.007698 4.544176 6 7 8 9 10 6 H 0.000000 7 C 3.889455 0.000000 8 H 4.824533 1.081810 0.000000 9 C 3.418422 1.382933 2.213683 0.000000 10 H 4.069116 2.213844 2.697497 1.081789 0.000000 11 H 2.456276 3.748751 4.484112 2.700167 2.629506 12 H 4.267093 2.699280 2.629368 3.748363 4.483814 13 O 3.981081 1.393523 2.117929 2.252758 3.255385 14 C 3.930912 2.220209 3.114348 2.220072 3.114424 15 H 4.984821 2.752926 3.400321 2.752652 3.400380 16 H 3.868132 3.120970 4.047555 3.120864 4.047549 17 O 3.194621 2.252757 3.255244 1.393378 2.117894 18 C 4.009597 2.844610 2.775705 3.201509 3.451135 19 H 4.543493 3.893252 3.755008 4.279629 4.500544 20 H 4.923036 2.806922 2.340681 3.335395 3.436332 21 C 3.492390 3.201205 3.450904 2.844987 2.775689 22 H 4.288979 3.334665 3.435493 2.806809 2.340348 23 H 3.868985 4.279407 4.500287 3.893728 3.754905 11 12 13 14 15 11 H 0.000000 12 H 4.890455 0.000000 13 O 4.523473 3.061879 0.000000 14 C 4.350593 4.349614 1.419281 0.000000 15 H 5.101644 5.100790 2.083852 1.107986 0.000000 16 H 4.802907 4.801906 2.061521 1.091905 1.807973 17 O 3.062731 4.522557 2.265628 1.419350 2.083910 18 C 3.542637 2.219613 3.940587 4.842916 5.551418 19 H 4.224741 2.587032 4.891280 5.855943 6.605622 20 H 4.213394 2.505929 4.026619 4.997460 5.517923 21 C 2.219620 3.542635 4.365897 4.843054 5.551486 22 H 2.505969 4.213056 4.639554 4.997150 5.517505 23 H 2.587067 4.225078 5.394164 5.856330 6.605850 16 17 18 19 20 16 H 0.000000 17 O 2.061481 0.000000 18 C 5.521904 4.365751 0.000000 19 H 6.459758 5.393794 1.098765 0.000000 20 H 5.816226 4.639936 1.098452 1.746828 0.000000 21 C 5.522082 3.940683 1.558868 2.182596 2.205258 22 H 5.815981 4.026401 2.205283 2.898962 2.345688 23 H 6.460285 4.891608 2.182575 2.281390 2.898551 21 22 23 21 C 0.000000 22 H 1.098456 0.000000 23 H 1.098774 1.746800 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 -0.835039 0.704839 1.463050 2 6 0 -1.109571 1.366121 0.280548 3 6 0 -1.110585 -1.366266 0.279889 4 6 0 -0.835459 -0.705760 1.462616 5 1 0 -0.403059 1.243904 2.302103 6 1 0 -0.403774 -1.245570 2.301348 7 6 0 0.763740 0.691611 -0.862842 8 1 0 0.471599 1.348983 -1.670821 9 6 0 0.763904 -0.691322 -0.863291 10 1 0 0.471313 -1.348514 -1.671224 11 1 0 -0.970896 -2.445305 0.234394 12 1 0 -0.969539 2.445149 0.235777 13 8 0 1.784661 1.132735 -0.023178 14 6 0 2.626016 -0.000175 0.128463 15 1 0 3.419409 -0.000156 -0.644945 16 1 0 3.065449 -0.000467 1.128041 17 8 0 1.784349 -1.132893 -0.023522 18 6 0 -2.076298 0.779937 -0.727983 19 1 0 -3.084857 1.141271 -0.483992 20 1 0 -1.861742 1.173725 -1.730726 21 6 0 -2.076544 -0.778930 -0.728648 22 1 0 -1.861585 -1.171963 -1.731605 23 1 0 -3.085384 -1.140119 -0.485566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696318 0.9967829 0.9246185 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6409371851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000173 0.000906 0.000068 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489948100 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000239774 -0.000150889 0.000336811 2 6 -0.000041894 -0.000221893 -0.000227181 3 6 -0.000061202 0.000229756 -0.000247514 4 6 0.000244412 0.000145041 0.000357981 5 1 -0.000138915 0.000009722 -0.000041060 6 1 -0.000136154 -0.000009175 -0.000040300 7 6 0.002563231 -0.001534325 -0.000552279 8 1 -0.000039753 -0.000020099 -0.000051087 9 6 0.002638460 0.001531887 -0.000532807 10 1 -0.000046310 0.000016944 -0.000058370 11 1 0.000119839 -0.000017390 -0.000085614 12 1 0.000111785 0.000019222 -0.000089946 13 8 -0.004647409 -0.001903108 -0.001662702 14 6 0.001612550 0.000012693 0.003249834 15 1 0.002254709 0.000004223 0.000284569 16 1 0.000702587 -0.000005719 0.000668537 17 8 -0.004705985 0.001895592 -0.001666532 18 6 -0.000207371 0.000438709 0.000000361 19 1 -0.000106484 0.000012347 0.000086468 20 1 -0.000028025 0.000121037 0.000091746 21 6 -0.000190277 -0.000441467 0.000000675 22 1 -0.000029157 -0.000121293 0.000092707 23 1 -0.000108409 -0.000011814 0.000085703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705985 RMS 0.001178680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370730 RMS 0.000552221 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25888 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36062 0.36918 0.38791 0.39041 Eigenvalues --- 0.41434 0.41521 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56188 -0.56183 0.17494 -0.17492 0.15532 D67 R13 D33 D3 D22 1 -0.15527 0.12354 -0.11777 0.11776 -0.11200 RFO step: Lambda0=9.544429116D-06 Lambda=-1.68707274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528733 RMS(Int)= 0.00370184 Iteration 2 RMS(Cart)= 0.00444930 RMS(Int)= 0.00122869 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00122867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61232 0.00042 0.00000 0.00083 0.00066 2.61298 R2 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R3 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R4 4.33880 -0.00021 0.00000 0.01351 0.01340 4.35220 R5 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R6 2.86299 -0.00021 0.00000 -0.00122 -0.00094 2.86205 R7 2.61221 0.00043 0.00000 0.00094 0.00077 2.61298 R8 4.34066 -0.00020 0.00000 0.01203 0.01192 4.35258 R9 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R10 2.86291 -0.00020 0.00000 -0.00115 -0.00086 2.86205 R11 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R12 2.04433 0.00004 0.00000 -0.00082 -0.00082 2.04351 R13 2.61337 0.00202 0.00000 0.00145 0.00125 2.61461 R14 2.63338 0.00234 0.00000 0.00080 0.00087 2.63424 R15 2.04428 0.00004 0.00000 -0.00079 -0.00079 2.04350 R16 2.63310 0.00237 0.00000 0.00108 0.00113 2.63424 R17 2.68205 -0.00043 0.00000 0.00291 0.00276 2.68481 R18 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R19 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R20 2.68218 -0.00045 0.00000 0.00277 0.00261 2.68479 R21 2.07636 -0.00008 0.00000 -0.00007 -0.00007 2.07629 R22 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R23 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R24 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R25 2.07638 -0.00008 0.00000 -0.00009 -0.00009 2.07629 A1 2.06922 0.00001 0.00000 -0.00034 -0.00014 2.06909 A2 2.09677 -0.00002 0.00000 -0.00009 -0.00018 2.09659 A3 2.09019 0.00000 0.00000 0.00005 -0.00009 2.09010 A4 1.69453 0.00019 0.00000 0.00412 0.00440 1.69893 A5 2.07558 0.00012 0.00000 0.00228 0.00203 2.07761 A6 2.10723 -0.00025 0.00000 -0.00127 -0.00137 2.10585 A7 1.73726 -0.00006 0.00000 -0.00128 -0.00120 1.73606 A8 1.64632 -0.00013 0.00000 -0.00283 -0.00325 1.64307 A9 2.02423 0.00012 0.00000 -0.00111 -0.00075 2.02348 A10 1.69411 0.00019 0.00000 0.00445 0.00473 1.69884 A11 2.07564 0.00012 0.00000 0.00222 0.00198 2.07762 A12 2.10743 -0.00025 0.00000 -0.00139 -0.00149 2.10594 A13 1.73725 -0.00005 0.00000 -0.00122 -0.00113 1.73611 A14 1.64596 -0.00013 0.00000 -0.00263 -0.00305 1.64292 A15 2.02430 0.00012 0.00000 -0.00119 -0.00083 2.02347 A16 2.06934 0.00000 0.00000 -0.00044 -0.00023 2.06911 A17 2.09016 0.00001 0.00000 0.00008 -0.00006 2.09010 A18 2.09673 -0.00001 0.00000 -0.00006 -0.00016 2.09657 A19 1.54388 0.00030 0.00000 0.00230 0.00209 1.54597 A20 1.86924 -0.00011 0.00000 -0.00107 -0.00099 1.86826 A21 1.77694 0.00024 0.00000 0.00926 0.01063 1.78757 A22 2.22364 -0.00022 0.00000 -0.00318 -0.00267 2.22097 A23 2.04375 0.00008 0.00000 -0.01362 -0.01243 2.03131 A24 1.89300 -0.00008 0.00000 0.01076 0.00853 1.90153 A25 1.86877 -0.00011 0.00000 -0.00067 -0.00059 1.86818 A26 1.54326 0.00031 0.00000 0.00278 0.00258 1.54584 A27 1.77683 0.00025 0.00000 0.00947 0.01084 1.78767 A28 2.22398 -0.00022 0.00000 -0.00345 -0.00295 2.22103 A29 1.89315 -0.00009 0.00000 0.01062 0.00838 1.90153 A30 2.04392 0.00009 0.00000 -0.01378 -0.01259 2.03133 A31 1.81934 -0.00055 0.00000 0.03740 0.02906 1.84841 A32 1.92825 -0.00163 0.00000 -0.01555 -0.01389 1.91436 A33 1.91409 -0.00013 0.00000 -0.00117 0.00044 1.91453 A34 1.84841 0.00236 0.00000 0.03150 0.02480 1.87321 A35 1.92925 0.00119 0.00000 0.00282 0.00267 1.93192 A36 1.92825 -0.00164 0.00000 -0.01557 -0.01391 1.91434 A37 1.91395 -0.00012 0.00000 -0.00100 0.00060 1.91456 A38 1.81925 -0.00055 0.00000 0.03752 0.02916 1.84842 A39 1.88667 -0.00015 0.00000 -0.00117 -0.00114 1.88553 A40 1.92233 -0.00004 0.00000 0.00052 0.00055 1.92289 A41 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A42 1.83808 0.00009 0.00000 0.00022 0.00021 1.83828 A43 1.90583 -0.00008 0.00000 -0.00028 -0.00031 1.90552 A44 1.93707 -0.00009 0.00000 -0.00054 -0.00045 1.93662 A45 1.96850 0.00025 0.00000 0.00114 0.00104 1.96954 A46 1.92233 -0.00004 0.00000 0.00049 0.00052 1.92285 A47 1.88673 -0.00014 0.00000 -0.00118 -0.00115 1.88558 A48 1.93710 -0.00009 0.00000 -0.00056 -0.00047 1.93663 A49 1.90580 -0.00007 0.00000 -0.00024 -0.00027 1.90553 A50 1.83802 0.00008 0.00000 0.00026 0.00024 1.83826 D1 -1.15422 -0.00001 0.00000 0.00159 0.00196 -1.15226 D2 -2.98750 -0.00009 0.00000 -0.00002 0.00013 -2.98738 D3 0.57971 -0.00010 0.00000 0.00052 0.00054 0.58025 D4 1.73928 -0.00002 0.00000 -0.00013 0.00011 1.73939 D5 -0.09401 -0.00010 0.00000 -0.00175 -0.00172 -0.09573 D6 -2.80998 -0.00011 0.00000 -0.00120 -0.00131 -2.81129 D7 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00001 D8 2.89443 -0.00001 0.00000 -0.00168 -0.00181 2.89263 D9 -2.89465 0.00002 0.00000 0.00194 0.00207 -2.89258 D10 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D11 -3.03648 -0.00019 0.00000 -0.00385 -0.00375 -3.04023 D12 0.99758 -0.00005 0.00000 -0.00108 -0.00146 0.99612 D13 -0.98780 -0.00002 0.00000 -0.01657 -0.01517 -1.00297 D14 -0.92460 -0.00003 0.00000 -0.00067 -0.00073 -0.92532 D15 3.10946 0.00011 0.00000 0.00210 0.00156 3.11103 D16 1.12409 0.00014 0.00000 -0.01339 -0.01215 1.11194 D17 1.12214 0.00006 0.00000 -0.00268 -0.00244 1.11970 D18 -1.12698 0.00020 0.00000 0.00009 -0.00015 -1.12713 D19 -3.11235 0.00023 0.00000 -0.01540 -0.01386 -3.12622 D20 1.55964 0.00000 0.00000 -0.00131 -0.00131 1.55833 D21 -2.72390 0.00000 0.00000 -0.00142 -0.00141 -2.72531 D22 -0.54924 0.00003 0.00000 -0.00088 -0.00081 -0.55004 D23 -2.96261 0.00009 0.00000 0.00155 0.00160 -2.96101 D24 -0.96297 0.00009 0.00000 0.00144 0.00151 -0.96146 D25 1.21170 0.00013 0.00000 0.00198 0.00211 1.21380 D26 -1.16823 -0.00002 0.00000 -0.00157 -0.00157 -1.16980 D27 0.83141 -0.00002 0.00000 -0.00168 -0.00166 0.82975 D28 3.00607 0.00002 0.00000 -0.00114 -0.00106 3.00501 D29 1.15414 0.00001 0.00000 -0.00160 -0.00196 1.15218 D30 -1.73953 0.00002 0.00000 0.00028 0.00005 -1.73948 D31 2.98717 0.00009 0.00000 0.00028 0.00013 2.98730 D32 0.09350 0.00010 0.00000 0.00216 0.00214 0.09564 D33 -0.57914 0.00010 0.00000 -0.00094 -0.00096 -0.58010 D34 2.81037 0.00011 0.00000 0.00094 0.00105 2.81142 D35 -0.99797 0.00005 0.00000 0.00129 0.00167 -0.99630 D36 3.03606 0.00020 0.00000 0.00408 0.00398 3.04005 D37 0.98734 0.00002 0.00000 0.01685 0.01544 1.00279 D38 -3.10980 -0.00011 0.00000 -0.00194 -0.00140 -3.11121 D39 0.92423 0.00003 0.00000 0.00085 0.00091 0.92514 D40 -1.12449 -0.00014 0.00000 0.01362 0.01237 -1.11212 D41 1.12665 -0.00020 0.00000 0.00010 0.00033 1.12699 D42 -1.12250 -0.00006 0.00000 0.00289 0.00264 -1.11985 D43 3.11197 -0.00023 0.00000 0.01565 0.01411 3.12608 D44 0.54826 -0.00003 0.00000 0.00133 0.00126 0.54952 D45 2.72297 0.00000 0.00000 0.00182 0.00180 2.72477 D46 -1.56061 0.00000 0.00000 0.00172 0.00173 -1.55888 D47 -1.21199 -0.00012 0.00000 -0.00202 -0.00214 -1.21413 D48 0.96272 -0.00009 0.00000 -0.00154 -0.00160 0.96112 D49 2.96233 -0.00009 0.00000 -0.00163 -0.00167 2.96065 D50 -3.00617 -0.00002 0.00000 0.00094 0.00086 -3.00531 D51 -0.83147 0.00001 0.00000 0.00142 0.00141 -0.83006 D52 1.16814 0.00001 0.00000 0.00133 0.00133 1.16947 D53 0.00023 0.00000 0.00000 -0.00012 -0.00012 0.00011 D54 1.77111 0.00021 0.00000 0.00143 0.00147 1.77257 D55 -1.90497 -0.00020 0.00000 -0.01531 -0.01601 -1.92099 D56 -1.77173 -0.00021 0.00000 -0.00081 -0.00084 -1.77257 D57 -0.00085 0.00001 0.00000 0.00075 0.00075 -0.00010 D58 2.60625 -0.00040 0.00000 -0.01600 -0.01673 2.58952 D59 1.90571 0.00019 0.00000 0.01472 0.01542 1.92113 D60 -2.60660 0.00040 0.00000 0.01627 0.01701 -2.58959 D61 0.00051 -0.00001 0.00000 -0.00048 -0.00047 0.00004 D62 2.27551 -0.00138 0.00000 -0.11797 -0.11882 2.15669 D63 -2.36069 -0.00088 0.00000 -0.11382 -0.11403 -2.47472 D64 0.30787 -0.00133 0.00000 -0.12488 -0.12580 0.18208 D65 -2.27576 0.00139 0.00000 0.11820 0.11905 -2.15671 D66 -0.30865 0.00134 0.00000 0.12559 0.12652 -0.18214 D67 2.36117 0.00088 0.00000 0.11341 0.11363 2.47480 D68 1.59056 -0.00003 0.00000 0.19592 0.19490 1.78545 D69 -2.56180 0.00031 0.00000 0.18849 0.18949 -2.37231 D70 -0.49785 0.00142 0.00000 0.20431 0.20460 -0.29325 D71 0.49815 -0.00142 0.00000 -0.20458 -0.20487 0.29328 D72 -1.59026 0.00002 0.00000 -0.19621 -0.19518 -1.78544 D73 2.56218 -0.00032 0.00000 -0.18887 -0.18987 2.37232 D74 0.00055 0.00000 0.00000 -0.00022 -0.00022 0.00033 D75 -2.16605 -0.00006 0.00000 -0.00129 -0.00133 -2.16738 D76 2.09851 -0.00007 0.00000 -0.00114 -0.00119 2.09732 D77 -2.09735 0.00007 0.00000 0.00070 0.00075 -2.09660 D78 2.01922 0.00001 0.00000 -0.00037 -0.00035 2.01887 D79 0.00060 0.00000 0.00000 -0.00021 -0.00021 0.00039 D80 2.16713 0.00006 0.00000 0.00091 0.00094 2.16808 D81 0.00053 0.00000 0.00000 -0.00016 -0.00016 0.00037 D82 -2.01809 -0.00001 0.00000 -0.00001 -0.00002 -2.01812 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360938 0.001800 NO RMS Displacement 0.055212 0.001200 NO Predicted change in Energy=-1.109641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786844 -0.705883 1.530009 2 6 0 1.108999 -1.366739 0.358928 3 6 0 1.109219 1.366785 0.358971 4 6 0 0.786969 0.705936 1.530025 5 1 0 0.319909 -1.245342 2.350194 6 1 0 0.320156 1.245460 2.350236 7 6 0 -0.716921 -0.691750 -0.871770 8 1 0 -0.388681 -1.346284 -1.667520 9 6 0 -0.716980 0.691845 -0.871715 10 1 0 -0.388729 1.346522 -1.667337 11 1 0 0.972146 2.445718 0.306024 12 1 0 0.971804 -2.445655 0.305967 13 8 0 -1.784185 -1.144509 -0.097728 14 6 0 -2.580851 -0.000066 0.174449 15 1 0 -3.468329 -0.000039 -0.482182 16 1 0 -2.878787 -0.000150 1.226901 17 8 0 -1.784253 1.144441 -0.097597 18 6 0 2.115831 -0.778770 -0.607710 19 1 0 3.113272 -1.139649 -0.321215 20 1 0 1.944312 -1.171754 -1.618828 21 6 0 2.115776 0.778692 -0.607874 22 1 0 1.943857 1.171461 -1.619012 23 1 0 3.113301 1.139705 -0.321842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382730 0.000000 3 C 2.402334 2.733524 0.000000 4 C 1.411819 2.402322 1.382727 0.000000 5 H 1.087082 2.145353 3.378045 2.167558 0.000000 6 H 2.167559 3.378041 2.145339 1.087082 2.490802 7 C 2.833734 2.303087 3.014478 3.159719 3.429655 8 H 3.466434 2.519912 3.702852 3.977191 4.080970 9 C 3.159652 3.014373 2.303287 2.833798 3.899811 10 H 3.977104 3.702799 2.519957 3.466372 4.833268 11 H 3.386010 3.815279 1.088893 2.135254 4.269422 12 H 2.135251 1.088893 3.815284 3.386002 2.458574 13 O 3.074428 2.937419 3.858362 3.561539 3.229505 14 C 3.698255 3.939139 3.939409 3.698409 3.833926 15 H 4.759582 4.850491 4.850741 4.759720 4.891204 16 H 3.745235 4.303880 4.304185 3.745425 3.611641 17 O 3.561368 3.858153 2.937699 3.074512 4.016248 18 C 2.518206 1.514533 2.559521 2.922351 3.491736 19 H 3.004572 2.128680 3.280411 3.499280 3.866584 20 H 3.387025 2.155757 3.324642 3.844533 4.289200 21 C 2.922425 2.559527 1.514530 2.518260 4.008992 22 H 3.844402 3.324409 2.155734 3.386965 4.922676 23 H 3.499707 3.280691 2.128712 3.004893 4.542164 6 7 8 9 10 6 H 0.000000 7 C 3.899953 0.000000 8 H 4.833421 1.081377 0.000000 9 C 3.429739 1.383594 2.212477 0.000000 10 H 4.080886 2.212508 2.692807 1.081373 0.000000 11 H 2.458559 3.752845 4.486202 2.704863 2.637113 12 H 4.269428 2.704633 2.637079 3.752709 4.486155 13 O 4.016558 1.393981 2.110069 2.260570 3.258253 14 C 3.834218 2.246605 3.163979 2.246600 3.163997 15 H 4.891470 2.863649 3.563935 2.863627 3.563953 16 H 3.612017 3.091342 4.048504 3.091352 4.048522 17 O 3.229649 2.260561 3.258219 1.393978 2.110073 18 C 4.008916 2.846364 2.778102 3.202690 3.451449 19 H 4.541684 3.895396 3.757514 4.281151 4.500789 20 H 4.922832 2.805470 2.340019 3.333714 3.433241 21 C 3.491782 3.202501 3.451185 2.846341 2.778027 22 H 4.289151 3.333117 3.432511 2.805092 2.339645 23 H 3.866891 4.281033 4.500541 3.895380 3.757305 11 12 13 14 15 11 H 0.000000 12 H 4.891373 0.000000 13 O 4.544239 3.074316 0.000000 14 C 4.315432 4.315038 1.420742 0.000000 15 H 5.130381 5.130009 2.072187 1.103985 0.000000 16 H 4.654027 4.653565 2.064548 1.093811 1.807906 17 O 3.074730 4.543953 2.288951 1.420730 2.072161 18 C 3.541222 2.218583 3.950186 4.824622 5.639594 19 H 4.222879 2.585516 4.902556 5.828153 6.681474 20 H 4.211444 2.504682 4.026931 5.006575 5.653455 21 C 2.218575 3.541213 4.378201 4.824603 5.639543 22 H 2.504739 4.211171 4.645032 5.006192 5.653013 23 H 2.585427 4.223146 5.408625 5.828271 6.681510 16 17 18 19 20 16 H 0.000000 17 O 2.064556 0.000000 18 C 5.377570 4.378312 0.000000 19 H 6.292845 5.408589 1.098727 0.000000 20 H 5.721286 4.645546 1.098278 1.746797 0.000000 21 C 5.377607 3.950238 1.557462 2.181102 2.203557 22 H 5.720996 4.026691 2.203567 2.897074 2.343215 23 H 6.293091 4.902687 2.181103 2.279354 2.896817 21 22 23 21 C 0.000000 22 H 1.098281 0.000000 23 H 1.098727 1.746784 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 -0.817204 0.705818 1.467127 2 6 0 -1.104725 1.366745 0.287106 3 6 0 -1.105010 -1.366778 0.286992 4 6 0 -0.817362 -0.706001 1.467062 5 1 0 -0.374607 1.245221 2.300734 6 1 0 -0.374912 -1.245581 2.300632 7 6 0 0.756621 0.691778 -0.889337 8 1 0 0.451966 1.346364 -1.694371 9 6 0 0.756646 -0.691816 -0.889357 10 1 0 0.451946 -1.346443 -1.694334 11 1 0 -0.966462 -2.445712 0.238044 12 1 0 -0.966006 2.445661 0.238266 13 8 0 1.800643 1.144469 -0.084185 14 6 0 2.588924 -0.000009 0.211267 15 1 0 3.495350 -0.000022 -0.418951 16 1 0 2.855746 0.000011 1.272034 17 8 0 1.800655 -1.144481 -0.084178 18 6 0 -2.082676 0.778854 -0.708788 19 1 0 -3.088111 1.139742 -0.451764 20 1 0 -1.881452 1.171888 -1.714397 21 6 0 -2.082652 -0.778608 -0.709036 22 1 0 -1.881047 -1.171326 -1.714695 23 1 0 -3.088174 -1.139612 -0.452516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521506 0.9973245 0.9260069 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8385338183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000123 -0.001341 -0.000048 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577271 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060845 0.000087305 -0.000109492 2 6 -0.000034612 0.000086927 0.000104427 3 6 -0.000039070 -0.000088437 0.000103617 4 6 -0.000058076 -0.000086452 -0.000112231 5 1 0.000011990 0.000005682 0.000012055 6 1 0.000012198 -0.000005613 0.000012307 7 6 -0.000873182 0.000323041 0.000322451 8 1 0.000074251 -0.000009090 0.000055567 9 6 -0.000881656 -0.000323587 0.000327082 10 1 0.000072420 0.000008663 0.000054307 11 1 -0.000030602 0.000007270 0.000045830 12 1 -0.000030929 -0.000007327 0.000044985 13 8 0.000926537 0.000138095 0.000150646 14 6 0.000268029 -0.000006002 -0.001211971 15 1 -0.000594431 -0.000001578 0.000268192 16 1 0.000221095 0.000001582 -0.000127890 17 8 0.000938401 -0.000130648 0.000150985 18 6 0.000033647 -0.000069774 -0.000004238 19 1 0.000008379 -0.000006315 -0.000023568 20 1 -0.000003212 -0.000019001 -0.000018379 21 6 0.000033321 0.000070092 -0.000004104 22 1 -0.000001933 0.000018877 -0.000018402 23 1 0.000008283 0.000006290 -0.000022177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211971 RMS 0.000293325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906748 RMS 0.000148122 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00411 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41529 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56189 0.56183 0.17448 -0.17447 -0.15636 D67 R13 D3 D33 D22 1 0.15633 -0.12390 -0.11766 0.11766 0.11196 RFO step: Lambda0=5.397416179D-07 Lambda=-1.91069460D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154328 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00010 0.00000 0.00007 0.00007 2.61305 R2 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R3 2.05429 0.00000 0.00000 0.00002 0.00002 2.05430 R4 4.35220 -0.00004 0.00000 -0.00247 -0.00247 4.34973 R5 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R6 2.86205 0.00002 0.00000 0.00018 0.00018 2.86224 R7 2.61298 -0.00010 0.00000 0.00013 0.00013 2.61311 R8 4.35258 -0.00004 0.00000 -0.00389 -0.00389 4.34869 R9 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R10 2.86205 0.00002 0.00000 0.00024 0.00024 2.86228 R11 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R12 2.04351 -0.00001 0.00000 0.00000 0.00000 2.04351 R13 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R14 2.63424 -0.00090 0.00000 -0.00278 -0.00279 2.63146 R15 2.04350 -0.00001 0.00000 0.00004 0.00004 2.04353 R16 2.63424 -0.00091 0.00000 -0.00263 -0.00263 2.63161 R17 2.68481 -0.00015 0.00000 -0.00028 -0.00028 2.68454 R18 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R19 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R20 2.68479 -0.00014 0.00000 -0.00031 -0.00031 2.68448 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07544 0.00002 0.00000 0.00010 0.00010 2.07555 R23 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R24 2.07545 0.00002 0.00000 0.00009 0.00009 2.07554 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A1 2.06909 0.00000 0.00000 -0.00014 -0.00014 2.06895 A2 2.09659 0.00001 0.00000 0.00017 0.00017 2.09676 A3 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09029 A4 1.69893 -0.00006 0.00000 0.00001 0.00001 1.69894 A5 2.07761 -0.00002 0.00000 -0.00053 -0.00053 2.07708 A6 2.10585 0.00005 0.00000 0.00016 0.00016 2.10601 A7 1.73606 0.00001 0.00000 -0.00009 -0.00009 1.73597 A8 1.64307 0.00004 0.00000 0.00051 0.00051 1.64358 A9 2.02348 -0.00002 0.00000 0.00021 0.00021 2.02368 A10 1.69884 -0.00006 0.00000 0.00036 0.00036 1.69920 A11 2.07762 -0.00002 0.00000 -0.00057 -0.00057 2.07705 A12 2.10594 0.00005 0.00000 -0.00009 -0.00009 2.10585 A13 1.73611 0.00001 0.00000 -0.00014 -0.00014 1.73597 A14 1.64292 0.00004 0.00000 0.00093 0.00093 1.64385 A15 2.02347 -0.00002 0.00000 0.00019 0.00019 2.02366 A16 2.06911 0.00000 0.00000 -0.00023 -0.00023 2.06887 A17 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A18 2.09657 0.00001 0.00000 0.00022 0.00022 2.09679 A19 1.54597 0.00000 0.00000 -0.00079 -0.00079 1.54518 A20 1.86826 0.00001 0.00000 -0.00008 -0.00008 1.86818 A21 1.78757 -0.00024 0.00000 -0.00135 -0.00135 1.78623 A22 2.22097 0.00001 0.00000 -0.00008 -0.00008 2.22088 A23 2.03131 -0.00004 0.00000 0.00087 0.00087 2.03219 A24 1.90153 0.00013 0.00000 0.00037 0.00037 1.90191 A25 1.86818 0.00001 0.00000 0.00026 0.00026 1.86845 A26 1.54584 0.00000 0.00000 -0.00027 -0.00027 1.54557 A27 1.78767 -0.00024 0.00000 -0.00142 -0.00142 1.78625 A28 2.22103 0.00001 0.00000 -0.00035 -0.00035 2.22068 A29 1.90153 0.00014 0.00000 0.00031 0.00031 1.90183 A30 2.03133 -0.00005 0.00000 0.00075 0.00075 2.03208 A31 1.84841 -0.00020 0.00000 -0.00074 -0.00074 1.84767 A32 1.91436 0.00036 0.00000 0.00368 0.00367 1.91803 A33 1.91453 -0.00027 0.00000 -0.00254 -0.00254 1.91199 A34 1.87321 0.00002 0.00000 0.00001 0.00000 1.87321 A35 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A36 1.91434 0.00036 0.00000 0.00370 0.00369 1.91803 A37 1.91456 -0.00027 0.00000 -0.00249 -0.00249 1.91206 A38 1.84842 -0.00020 0.00000 -0.00072 -0.00072 1.84770 A39 1.88553 0.00003 0.00000 0.00043 0.00043 1.88597 A40 1.92289 0.00001 0.00000 -0.00009 -0.00009 1.92280 A41 1.96954 -0.00005 0.00000 -0.00038 -0.00038 1.96916 A42 1.83828 -0.00002 0.00000 -0.00007 -0.00007 1.83821 A43 1.90552 0.00001 0.00000 0.00002 0.00002 1.90555 A44 1.93662 0.00002 0.00000 0.00012 0.00012 1.93673 A45 1.96954 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A46 1.92285 0.00001 0.00000 -0.00003 -0.00003 1.92282 A47 1.88558 0.00003 0.00000 0.00032 0.00032 1.88590 A48 1.93663 0.00002 0.00000 0.00009 0.00009 1.93671 A49 1.90553 0.00001 0.00000 0.00004 0.00004 1.90556 A50 1.83826 -0.00002 0.00000 0.00000 0.00000 1.83826 D1 -1.15226 -0.00003 0.00000 0.00023 0.00023 -1.15203 D2 -2.98738 0.00001 0.00000 0.00048 0.00048 -2.98690 D3 0.58025 0.00000 0.00000 0.00088 0.00088 0.58113 D4 1.73939 -0.00002 0.00000 0.00124 0.00124 1.74063 D5 -0.09573 0.00002 0.00000 0.00149 0.00149 -0.09424 D6 -2.81129 0.00001 0.00000 0.00189 0.00189 -2.80940 D7 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D8 2.89263 0.00001 0.00000 0.00097 0.00097 2.89360 D9 -2.89258 -0.00001 0.00000 -0.00094 -0.00094 -2.89353 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.04023 0.00003 0.00000 -0.00004 -0.00004 -3.04027 D12 0.99612 0.00002 0.00000 0.00036 0.00036 0.99647 D13 -1.00297 -0.00003 0.00000 0.00056 0.00056 -1.00240 D14 -0.92532 -0.00001 0.00000 -0.00061 -0.00062 -0.92594 D15 3.11103 -0.00002 0.00000 -0.00022 -0.00022 3.11081 D16 1.11194 -0.00007 0.00000 -0.00001 -0.00001 1.11193 D17 1.11970 -0.00002 0.00000 -0.00030 -0.00030 1.11940 D18 -1.12713 -0.00004 0.00000 0.00010 0.00010 -1.12704 D19 -3.12622 -0.00009 0.00000 0.00030 0.00030 -3.12592 D20 1.55833 0.00002 0.00000 -0.00026 -0.00026 1.55807 D21 -2.72531 0.00002 0.00000 -0.00015 -0.00015 -2.72545 D22 -0.55004 0.00002 0.00000 -0.00034 -0.00034 -0.55038 D23 -2.96101 -0.00002 0.00000 0.00009 0.00009 -2.96092 D24 -0.96146 -0.00002 0.00000 0.00021 0.00021 -0.96126 D25 1.21380 -0.00002 0.00000 0.00001 0.00001 1.21381 D26 -1.16980 0.00001 0.00000 0.00030 0.00030 -1.16951 D27 0.82975 0.00001 0.00000 0.00041 0.00041 0.83016 D28 3.00501 0.00000 0.00000 0.00021 0.00021 3.00523 D29 1.15218 0.00003 0.00000 -0.00009 -0.00009 1.15209 D30 -1.73948 0.00002 0.00000 -0.00100 -0.00100 -1.74049 D31 2.98730 -0.00001 0.00000 -0.00020 -0.00020 2.98710 D32 0.09564 -0.00002 0.00000 -0.00112 -0.00112 0.09452 D33 -0.58010 0.00000 0.00000 -0.00140 -0.00140 -0.58150 D34 2.81142 -0.00001 0.00000 -0.00231 -0.00231 2.80911 D35 -0.99630 -0.00002 0.00000 0.00017 0.00017 -0.99613 D36 3.04005 -0.00003 0.00000 0.00059 0.00059 3.04063 D37 1.00279 0.00003 0.00000 0.00000 0.00000 1.00278 D38 -3.11121 0.00002 0.00000 0.00070 0.00070 -3.11050 D39 0.92514 0.00001 0.00000 0.00112 0.00112 0.92626 D40 -1.11212 0.00007 0.00000 0.00053 0.00053 -1.11159 D41 1.12699 0.00003 0.00000 0.00033 0.00033 1.12731 D42 -1.11985 0.00002 0.00000 0.00074 0.00074 -1.11911 D43 3.12608 0.00009 0.00000 0.00015 0.00015 3.12622 D44 0.54952 -0.00001 0.00000 0.00171 0.00171 0.55123 D45 2.72477 -0.00002 0.00000 0.00152 0.00152 2.72630 D46 -1.55888 -0.00002 0.00000 0.00168 0.00168 -1.55720 D47 -1.21413 0.00002 0.00000 0.00073 0.00073 -1.21340 D48 0.96112 0.00002 0.00000 0.00054 0.00054 0.96166 D49 2.96065 0.00002 0.00000 0.00070 0.00070 2.96135 D50 -3.00531 0.00000 0.00000 0.00038 0.00038 -3.00494 D51 -0.83006 -0.00001 0.00000 0.00019 0.00019 -0.82987 D52 1.16947 -0.00001 0.00000 0.00035 0.00035 1.16982 D53 0.00011 0.00000 0.00000 -0.00031 -0.00031 -0.00020 D54 1.77257 0.00001 0.00000 -0.00061 -0.00061 1.77196 D55 -1.92099 0.00021 0.00000 0.00106 0.00106 -1.91993 D56 -1.77257 -0.00001 0.00000 0.00085 0.00085 -1.77172 D57 -0.00010 0.00000 0.00000 0.00055 0.00055 0.00044 D58 2.58952 0.00019 0.00000 0.00222 0.00222 2.59174 D59 1.92113 -0.00020 0.00000 -0.00173 -0.00173 1.91940 D60 -2.58959 -0.00019 0.00000 -0.00203 -0.00203 -2.59162 D61 0.00004 0.00000 0.00000 -0.00036 -0.00036 -0.00032 D62 2.15669 0.00015 0.00000 0.00104 0.00105 2.15774 D63 -2.47472 0.00001 0.00000 -0.00033 -0.00033 -2.47505 D64 0.18208 0.00019 0.00000 0.00162 0.00162 0.18369 D65 -2.15671 -0.00015 0.00000 -0.00080 -0.00080 -2.15751 D66 -0.18214 -0.00019 0.00000 -0.00105 -0.00105 -0.18319 D67 2.47480 -0.00001 0.00000 0.00004 0.00004 2.47485 D68 1.78545 0.00034 0.00000 0.00422 0.00423 1.78968 D69 -2.37231 0.00016 0.00000 0.00214 0.00213 -2.37018 D70 -0.29325 -0.00031 0.00000 -0.00226 -0.00226 -0.29551 D71 0.29328 0.00031 0.00000 0.00205 0.00205 0.29532 D72 -1.78544 -0.00034 0.00000 -0.00443 -0.00443 -1.78987 D73 2.37232 -0.00015 0.00000 -0.00238 -0.00238 2.36994 D74 0.00033 0.00000 0.00000 -0.00084 -0.00084 -0.00051 D75 -2.16738 0.00001 0.00000 -0.00058 -0.00058 -2.16796 D76 2.09732 0.00001 0.00000 -0.00065 -0.00065 2.09667 D77 -2.09660 -0.00001 0.00000 -0.00115 -0.00115 -2.09776 D78 2.01887 0.00000 0.00000 -0.00089 -0.00089 2.01798 D79 0.00039 0.00000 0.00000 -0.00096 -0.00096 -0.00058 D80 2.16808 -0.00001 0.00000 -0.00115 -0.00115 2.16693 D81 0.00037 0.00000 0.00000 -0.00089 -0.00089 -0.00052 D82 -2.01812 0.00000 0.00000 -0.00096 -0.00096 -2.01908 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011302 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-9.283715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785314 -0.705760 1.529466 2 6 0 1.107791 -1.366432 0.358328 3 6 0 1.107374 1.366307 0.358171 4 6 0 0.785134 0.705676 1.529435 5 1 0 0.319266 -1.245477 2.349997 6 1 0 0.318954 1.245328 2.349932 7 6 0 -0.716835 -0.691745 -0.872008 8 1 0 -0.387670 -1.346344 -1.667326 9 6 0 -0.716624 0.691638 -0.872073 10 1 0 -0.387557 1.345896 -1.667729 11 1 0 0.969748 2.445213 0.305453 12 1 0 0.970250 -2.445349 0.305629 13 8 0 -1.781930 -1.144240 -0.097477 14 6 0 -2.578790 0.000180 0.173459 15 1 0 -3.470551 0.000080 -0.478185 16 1 0 -2.872807 0.000318 1.226775 17 8 0 -1.781918 1.144462 -0.097867 18 6 0 2.115473 -0.778808 -0.607788 19 1 0 3.112798 -1.139842 -0.321092 20 1 0 1.944219 -1.171687 -1.619050 21 6 0 2.115523 0.778841 -0.607593 22 1 0 1.944824 1.171962 -1.618850 23 1 0 3.112695 1.139757 -0.320234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401898 2.732739 0.000000 4 C 1.411436 2.401923 1.382798 0.000000 5 H 1.087091 2.145495 3.377855 2.167339 0.000000 6 H 2.167348 3.377875 2.145543 1.087089 2.490805 7 C 2.832619 2.301780 3.012749 3.158421 3.429496 8 H 3.464927 2.517951 3.700847 3.975617 4.080296 9 C 3.158469 3.012977 2.301227 2.832439 3.899643 10 H 3.975799 3.701040 2.517838 3.465103 4.832902 11 H 3.385389 3.814511 1.088926 2.134995 4.269014 12 H 2.134983 1.088925 3.814484 3.385400 2.458234 13 O 3.070823 2.933874 3.854677 3.557928 3.227290 14 C 3.695173 3.936075 3.935508 3.694913 3.832454 15 H 4.758283 4.850600 4.850099 4.758072 4.890065 16 H 3.737916 4.297367 4.296770 3.737601 3.605962 17 O 3.558401 3.855272 2.933461 3.070895 4.014825 18 C 2.518434 1.514630 2.559465 2.922536 3.491795 19 H 3.005025 2.129086 3.280839 3.499773 3.866484 20 H 3.387227 2.155821 3.324324 3.844597 4.289435 21 C 2.922416 2.559439 1.514655 2.518367 4.008958 22 H 3.844762 3.324651 2.155854 3.387329 4.923230 23 H 3.499146 3.280407 2.129054 3.004537 4.541225 6 7 8 9 10 6 H 0.000000 7 C 3.899488 0.000000 8 H 4.832643 1.081379 0.000000 9 C 3.429331 1.383383 2.212241 0.000000 10 H 4.080548 2.212143 2.692241 1.081391 0.000000 11 H 2.458282 3.751198 4.484456 2.702858 2.635189 12 H 4.269011 2.703371 2.635205 3.751428 4.484565 13 O 4.014170 1.392507 2.109320 2.259497 3.257414 14 C 3.832016 2.244691 3.162693 2.244753 3.162662 15 H 4.889707 2.866473 3.568062 2.866620 3.568064 16 H 3.605394 3.087402 4.045395 3.087428 4.045392 17 O 3.227314 2.259503 3.257491 1.392586 2.109333 18 C 4.009079 2.845938 2.776768 3.202005 3.450073 19 H 4.541913 3.894918 3.756096 4.280464 4.499424 20 H 4.923034 2.805285 2.338918 3.333173 3.431876 21 C 3.491736 3.202311 3.450423 2.845806 2.776842 22 H 4.289530 3.334007 3.432891 2.805654 2.339368 23 H 3.865995 4.280672 4.499767 3.894743 3.756328 11 12 13 14 15 11 H 0.000000 12 H 4.890562 0.000000 13 O 4.540733 3.070810 0.000000 14 C 4.311349 4.312049 1.420595 0.000000 15 H 5.129231 5.129834 2.075054 1.104480 0.000000 16 H 4.646673 4.647460 2.062443 1.093582 1.806706 17 O 3.070225 4.541363 2.288703 1.420565 2.075026 18 C 3.541329 2.218834 3.947621 4.822165 5.641554 19 H 4.223487 2.586047 4.899835 5.825668 6.683156 20 H 4.211327 2.505039 4.024937 5.004395 5.656354 21 C 2.218839 3.541331 4.375911 4.822129 5.641581 22 H 2.504972 4.211692 4.644143 5.004851 5.656916 23 H 2.586102 4.223122 5.405887 5.825407 6.683033 16 17 18 19 20 16 H 0.000000 17 O 2.062470 0.000000 18 C 5.371740 4.375917 0.000000 19 H 6.286757 5.406119 1.098725 0.000000 20 H 5.716297 4.643559 1.098333 1.746793 0.000000 21 C 5.371633 3.947600 1.557650 2.181281 2.203850 22 H 5.716633 4.025264 2.203831 2.897029 2.343649 23 H 6.286317 4.899663 2.181291 2.279599 2.897418 21 22 23 21 C 0.000000 22 H 1.098328 0.000000 23 H 1.098720 1.746815 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 -0.815290 0.706026 1.466867 2 6 0 -1.103470 1.366416 0.286663 3 6 0 -1.102824 -1.366322 0.287116 4 6 0 -0.814992 -0.705410 1.467149 5 1 0 -0.373455 1.245962 2.300544 6 1 0 -0.372936 -1.244843 2.301033 7 6 0 0.756375 0.691625 -0.889697 8 1 0 0.450530 1.346023 -1.694434 9 6 0 0.756280 -0.691758 -0.889465 10 1 0 0.450651 -1.346218 -1.694251 11 1 0 -0.963628 -2.445228 0.238678 12 1 0 -0.964537 2.445334 0.237768 13 8 0 1.798351 1.144382 -0.084481 14 6 0 2.587051 0.000092 0.209869 15 1 0 3.497467 0.000129 -0.415445 16 1 0 2.850170 0.000207 1.271325 17 8 0 1.798539 -1.144320 -0.084369 18 6 0 -2.082451 0.778494 -0.708349 19 1 0 -3.087755 1.139502 -0.450990 20 1 0 -1.881759 1.171169 -1.714264 21 6 0 -2.082378 -0.779155 -0.707815 22 1 0 -1.882177 -1.172479 -1.713568 23 1 0 -3.087489 -1.140097 -0.449631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528250 0.9986177 0.9271235 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0793068156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000180 -0.000048 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585935 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000006193 -0.000018398 0.000002414 2 6 -0.000011946 -0.000015558 0.000008308 3 6 0.000000306 0.000010149 0.000018350 4 6 0.000002062 0.000021356 -0.000007127 5 1 -0.000019224 0.000002300 -0.000012542 6 1 -0.000021332 -0.000002821 -0.000013374 7 6 0.000120420 0.000034980 -0.000137033 8 1 0.000012221 0.000010790 -0.000011105 9 6 0.000086620 -0.000032703 -0.000152168 10 1 0.000015679 -0.000008953 -0.000006736 11 1 0.000007391 0.000001484 0.000012046 12 1 0.000011713 -0.000002394 0.000014649 13 8 -0.000024407 0.000046678 0.000093392 14 6 -0.000130307 -0.000004118 0.000116229 15 1 0.000016986 -0.000001327 -0.000028921 16 1 -0.000031277 0.000001765 0.000027686 17 8 0.000002402 -0.000045667 0.000095639 18 6 -0.000010556 -0.000006066 -0.000009904 19 1 -0.000003733 -0.000005389 -0.000001076 20 1 -0.000002974 0.000004425 0.000001749 21 6 -0.000020406 0.000008501 -0.000009808 22 1 -0.000003295 -0.000004158 0.000000962 23 1 -0.000002538 0.000005124 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152168 RMS 0.000043003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144277 RMS 0.000025643 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 -0.00022 0.00190 0.00410 0.00503 Eigenvalues --- 0.01344 0.01457 0.01498 0.01623 0.02276 Eigenvalues --- 0.02369 0.02528 0.02896 0.03183 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05171 Eigenvalues --- 0.05189 0.05478 0.06987 0.07200 0.07487 Eigenvalues --- 0.07503 0.07954 0.08524 0.09092 0.09436 Eigenvalues --- 0.09620 0.10309 0.10657 0.10958 0.11810 Eigenvalues --- 0.11868 0.12628 0.14564 0.18600 0.18974 Eigenvalues --- 0.23121 0.25500 0.25801 0.25890 0.28659 Eigenvalues --- 0.29151 0.29885 0.30414 0.31510 0.31908 Eigenvalues --- 0.31953 0.32781 0.34003 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.38034 0.38792 0.39349 Eigenvalues --- 0.41529 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56728 0.56564 -0.16905 0.16868 0.15474 D63 R13 D33 D3 D56 1 -0.15452 -0.12127 0.11656 -0.11631 0.11446 RFO step: Lambda0=2.335703575D-10 Lambda=-2.15740517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05884697 RMS(Int)= 0.00216175 Iteration 2 RMS(Cart)= 0.00257169 RMS(Int)= 0.00068251 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00068250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00001 0.00000 -0.00619 -0.00585 2.60720 R2 2.66723 0.00001 0.00000 0.00076 0.00146 2.66869 R3 2.05430 0.00000 0.00000 0.00015 0.00015 2.05445 R4 4.34973 -0.00002 0.00000 0.10944 0.10932 4.45906 R5 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R6 2.86224 0.00000 0.00000 -0.00471 -0.00491 2.85732 R7 2.61311 -0.00002 0.00000 0.00439 0.00471 2.61782 R8 4.34869 -0.00002 0.00000 -0.11759 -0.11759 4.23110 R9 2.05777 0.00000 0.00000 0.00007 0.00007 2.05785 R10 2.86228 0.00000 0.00000 0.00411 0.00394 2.86622 R11 2.05430 0.00000 0.00000 -0.00045 -0.00045 2.05385 R12 2.04351 0.00001 0.00000 -0.00236 -0.00236 2.04115 R13 2.61422 -0.00007 0.00000 -0.00251 -0.00297 2.61124 R14 2.63146 0.00014 0.00000 -0.00930 -0.00940 2.62206 R15 2.04353 0.00000 0.00000 0.00215 0.00215 2.04568 R16 2.63161 0.00013 0.00000 0.02103 0.02096 2.65256 R17 2.68454 0.00004 0.00000 0.00721 0.00742 2.69195 R18 2.08717 0.00000 0.00000 0.00064 0.00064 2.08780 R19 2.06657 0.00003 0.00000 0.00091 0.00091 2.06748 R20 2.68448 0.00004 0.00000 -0.00709 -0.00688 2.67760 R21 2.07629 0.00000 0.00000 0.00056 0.00056 2.07685 R22 2.07555 0.00000 0.00000 0.00137 0.00137 2.07692 R23 2.94353 0.00003 0.00000 0.00121 0.00072 2.94425 R24 2.07554 0.00000 0.00000 -0.00161 -0.00161 2.07393 R25 2.07628 0.00000 0.00000 -0.00065 -0.00065 2.07563 A1 2.06895 0.00000 0.00000 0.00815 0.00758 2.07652 A2 2.09676 -0.00001 0.00000 -0.00552 -0.00526 2.09150 A3 2.09029 0.00000 0.00000 -0.00161 -0.00127 2.08902 A4 1.69894 -0.00002 0.00000 -0.03291 -0.03238 1.66656 A5 2.07708 -0.00001 0.00000 -0.00001 -0.00016 2.07692 A6 2.10601 0.00001 0.00000 0.02237 0.02028 2.12629 A7 1.73597 0.00001 0.00000 0.00826 0.00851 1.74449 A8 1.64358 -0.00001 0.00000 -0.03354 -0.03364 1.60994 A9 2.02368 0.00001 0.00000 0.00218 0.00235 2.02603 A10 1.69920 -0.00002 0.00000 0.02711 0.02759 1.72679 A11 2.07705 -0.00001 0.00000 -0.00351 -0.00361 2.07344 A12 2.10585 0.00001 0.00000 -0.02124 -0.02321 2.08263 A13 1.73597 0.00001 0.00000 -0.00731 -0.00715 1.72882 A14 1.64385 -0.00001 0.00000 0.03688 0.03692 1.68076 A15 2.02366 0.00001 0.00000 0.00096 0.00107 2.02473 A16 2.06887 0.00000 0.00000 -0.00805 -0.00864 2.06023 A17 2.09031 0.00000 0.00000 0.00216 0.00249 2.09279 A18 2.09679 -0.00001 0.00000 0.00475 0.00503 2.10182 A19 1.54518 0.00001 0.00000 -0.04259 -0.04152 1.50366 A20 1.86818 0.00001 0.00000 -0.02751 -0.02866 1.83952 A21 1.78623 -0.00003 0.00000 -0.00492 -0.00406 1.78217 A22 2.22088 0.00000 0.00000 0.02230 0.02076 2.24165 A23 2.03219 0.00003 0.00000 0.01548 0.01447 2.04666 A24 1.90191 -0.00003 0.00000 0.00441 0.00343 1.90533 A25 1.86845 0.00001 0.00000 0.02871 0.02747 1.89592 A26 1.54557 0.00001 0.00000 0.04297 0.04374 1.58931 A27 1.78625 -0.00004 0.00000 -0.01880 -0.01792 1.76833 A28 2.22068 0.00000 0.00000 -0.01679 -0.01808 2.20260 A29 1.90183 -0.00002 0.00000 -0.00834 -0.00868 1.89315 A30 2.03208 0.00003 0.00000 -0.00594 -0.00621 2.02587 A31 1.84767 0.00007 0.00000 -0.00185 -0.00262 1.84505 A32 1.91803 0.00000 0.00000 0.00175 0.00179 1.91982 A33 1.91199 0.00004 0.00000 -0.00718 -0.00709 1.90490 A34 1.87321 -0.00010 0.00000 -0.00536 -0.00560 1.86762 A35 1.92965 0.00000 0.00000 0.00013 0.00011 1.92976 A36 1.91803 0.00001 0.00000 0.00162 0.00168 1.91971 A37 1.91206 0.00004 0.00000 0.00889 0.00892 1.92098 A38 1.84770 0.00008 0.00000 0.00406 0.00340 1.85109 A39 1.88597 0.00000 0.00000 0.01054 0.01156 1.89753 A40 1.92280 0.00000 0.00000 -0.00468 -0.00363 1.91917 A41 1.96916 0.00000 0.00000 -0.00147 -0.00480 1.96436 A42 1.83821 0.00000 0.00000 -0.00560 -0.00610 1.83211 A43 1.90555 0.00000 0.00000 -0.00135 -0.00014 1.90541 A44 1.93673 0.00000 0.00000 0.00256 0.00334 1.94007 A45 1.96916 0.00000 0.00000 0.00111 -0.00238 1.96678 A46 1.92282 0.00000 0.00000 0.00485 0.00604 1.92886 A47 1.88590 0.00000 0.00000 -0.01025 -0.00927 1.87662 A48 1.93671 0.00000 0.00000 -0.00260 -0.00168 1.93504 A49 1.90556 0.00000 0.00000 0.00082 0.00194 1.90750 A50 1.83826 0.00000 0.00000 0.00613 0.00561 1.84387 D1 -1.15203 0.00001 0.00000 0.01325 0.01362 -1.13840 D2 -2.98690 0.00000 0.00000 0.02358 0.02321 -2.96368 D3 0.58113 -0.00001 0.00000 -0.04186 -0.04264 0.53849 D4 1.74063 0.00000 0.00000 0.01766 0.01820 1.75883 D5 -0.09424 -0.00001 0.00000 0.02799 0.02779 -0.06645 D6 -2.80940 -0.00002 0.00000 -0.03745 -0.03806 -2.84747 D7 0.00007 0.00000 0.00000 0.00063 0.00061 0.00069 D8 2.89360 -0.00001 0.00000 -0.00382 -0.00367 2.88993 D9 -2.89353 0.00001 0.00000 -0.00318 -0.00337 -2.89690 D10 0.00000 0.00000 0.00000 -0.00763 -0.00765 -0.00765 D11 -3.04027 0.00000 0.00000 0.06138 0.06165 -2.97862 D12 0.99647 0.00000 0.00000 0.05929 0.05866 1.05513 D13 -1.00240 0.00004 0.00000 0.06699 0.06714 -0.93526 D14 -0.92594 -0.00001 0.00000 0.05447 0.05483 -0.87111 D15 3.11081 -0.00001 0.00000 0.05238 0.05184 -3.12054 D16 1.11193 0.00003 0.00000 0.06008 0.06032 1.17225 D17 1.11940 0.00000 0.00000 0.05055 0.05110 1.17050 D18 -1.12704 0.00000 0.00000 0.04846 0.04810 -1.07894 D19 -3.12592 0.00004 0.00000 0.05616 0.05658 -3.06933 D20 1.55807 0.00001 0.00000 0.13257 0.13265 1.69072 D21 -2.72545 0.00001 0.00000 0.12928 0.12985 -2.59560 D22 -0.55038 0.00001 0.00000 0.12798 0.12795 -0.42244 D23 -2.96092 -0.00001 0.00000 0.07731 0.07662 -2.88430 D24 -0.96126 -0.00001 0.00000 0.07402 0.07382 -0.88744 D25 1.21381 -0.00001 0.00000 0.07271 0.07191 1.28573 D26 -1.16951 0.00000 0.00000 0.06975 0.06935 -1.10016 D27 0.83016 0.00000 0.00000 0.06646 0.06655 0.89671 D28 3.00523 0.00000 0.00000 0.06515 0.06465 3.06987 D29 1.15209 0.00000 0.00000 0.01554 0.01528 1.16738 D30 -1.74049 0.00001 0.00000 0.02040 0.01998 -1.72051 D31 2.98710 0.00000 0.00000 0.02246 0.02264 3.00974 D32 0.09452 0.00001 0.00000 0.02731 0.02733 0.12186 D33 -0.58150 0.00001 0.00000 -0.04016 -0.03941 -0.62090 D34 2.80911 0.00002 0.00000 -0.03530 -0.03471 2.77440 D35 -0.99613 0.00000 0.00000 0.05724 0.05796 -0.93816 D36 3.04063 0.00000 0.00000 0.05301 0.05255 3.09318 D37 1.00278 -0.00004 0.00000 0.05067 0.05056 1.05335 D38 -3.11050 0.00001 0.00000 0.05535 0.05600 -3.05450 D39 0.92626 0.00001 0.00000 0.05112 0.05058 0.97684 D40 -1.11159 -0.00002 0.00000 0.04877 0.04860 -1.06299 D41 1.12731 0.00000 0.00000 0.04729 0.04770 1.17501 D42 -1.11911 0.00000 0.00000 0.04306 0.04229 -1.07683 D43 3.12622 -0.00003 0.00000 0.04071 0.04030 -3.11666 D44 0.55123 -0.00001 0.00000 0.12627 0.12614 0.67738 D45 2.72630 -0.00001 0.00000 0.12739 0.12681 2.85310 D46 -1.55720 -0.00001 0.00000 0.13156 0.13148 -1.42572 D47 -1.21340 0.00001 0.00000 0.07558 0.07627 -1.13713 D48 0.96166 0.00001 0.00000 0.07670 0.07693 1.03859 D49 2.96135 0.00001 0.00000 0.08087 0.08161 3.04296 D50 -3.00494 0.00000 0.00000 0.06464 0.06490 -2.94004 D51 -0.82987 0.00000 0.00000 0.06576 0.06556 -0.76432 D52 1.16982 0.00000 0.00000 0.06993 0.07023 1.24005 D53 -0.00020 0.00000 0.00000 -0.06794 -0.06799 -0.06819 D54 1.77196 0.00002 0.00000 0.00587 0.00500 1.77696 D55 -1.91993 0.00005 0.00000 -0.05626 -0.05635 -1.97627 D56 -1.77172 -0.00002 0.00000 0.00179 0.00264 -1.76907 D57 0.00044 0.00000 0.00000 0.07559 0.07563 0.07607 D58 2.59174 0.00003 0.00000 0.01347 0.01428 2.60603 D59 1.91940 -0.00004 0.00000 -0.08473 -0.08461 1.83479 D60 -2.59162 -0.00002 0.00000 -0.01092 -0.01163 -2.60325 D61 -0.00032 0.00000 0.00000 -0.07305 -0.07297 -0.07330 D62 2.15774 -0.00001 0.00000 0.03790 0.03708 2.19481 D63 -2.47505 -0.00001 0.00000 -0.00945 -0.00912 -2.48417 D64 0.18369 0.00000 0.00000 0.06946 0.06984 0.25353 D65 -2.15751 0.00001 0.00000 0.02425 0.02509 -2.13242 D66 -0.18319 -0.00001 0.00000 0.04456 0.04434 -0.13885 D67 2.47485 0.00001 0.00000 -0.01377 -0.01412 2.46073 D68 1.78968 -0.00004 0.00000 -0.04146 -0.04152 1.74816 D69 -2.37018 0.00000 0.00000 -0.04479 -0.04479 -2.41497 D70 -0.29551 0.00001 0.00000 -0.04121 -0.04123 -0.33674 D71 0.29532 -0.00001 0.00000 -0.00220 -0.00224 0.29309 D72 -1.78987 0.00004 0.00000 -0.00204 -0.00202 -1.79189 D73 2.36994 0.00001 0.00000 -0.00897 -0.00906 2.36088 D74 -0.00051 0.00000 0.00000 -0.15821 -0.15806 -0.15857 D75 -2.16796 0.00000 0.00000 -0.16344 -0.16295 -2.33091 D76 2.09667 0.00000 0.00000 -0.16988 -0.16995 1.92672 D77 -2.09776 0.00000 0.00000 -0.16965 -0.16946 -2.26721 D78 2.01798 0.00000 0.00000 -0.17488 -0.17435 1.84363 D79 -0.00058 0.00000 0.00000 -0.18131 -0.18135 -0.18193 D80 2.16693 0.00000 0.00000 -0.16352 -0.16387 2.00305 D81 -0.00052 0.00000 0.00000 -0.16875 -0.16876 -0.16929 D82 -2.01908 0.00000 0.00000 -0.17518 -0.17576 -2.19484 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.274103 0.001800 NO RMS Displacement 0.058789 0.001200 NO Predicted change in Energy=-6.593165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810503 -0.719187 1.527659 2 6 0 1.163378 -1.379063 0.368547 3 6 0 1.050089 1.350320 0.339149 4 6 0 0.750179 0.691714 1.520389 5 1 0 0.367688 -1.272886 2.351837 6 1 0 0.256104 1.217198 2.333406 7 6 0 -0.739756 -0.714305 -0.857844 8 1 0 -0.410930 -1.416836 -1.609511 9 6 0 -0.690339 0.666195 -0.892111 10 1 0 -0.364511 1.273767 -1.726714 11 1 0 0.888042 2.425661 0.282342 12 1 0 1.049212 -2.460947 0.321357 13 8 0 -1.776101 -1.112551 -0.025595 14 6 0 -2.574240 0.049375 0.179741 15 1 0 -3.462474 0.018436 -0.476541 16 1 0 -2.874378 0.097325 1.230736 17 8 0 -1.768982 1.168406 -0.147384 18 6 0 2.103655 -0.765000 -0.643896 19 1 0 3.116934 -1.150386 -0.463368 20 1 0 1.844361 -1.110426 -1.654530 21 6 0 2.127434 0.791109 -0.570307 22 1 0 2.051053 1.231131 -1.572804 23 1 0 3.097759 1.120928 -0.175185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379673 0.000000 3 C 2.398503 2.731891 0.000000 4 C 1.412208 2.405325 1.385293 0.000000 5 H 1.087170 2.139588 3.376062 2.167316 0.000000 6 H 2.169372 3.379998 2.150626 1.086849 2.492651 7 C 2.844987 2.359631 2.983122 3.138915 3.441003 8 H 3.438088 2.528357 3.686327 3.948472 4.039709 9 C 3.166559 3.034568 2.238999 2.809965 3.924622 10 H 3.992928 3.709727 2.504944 3.482097 4.863758 11 H 3.383327 3.815648 1.088965 2.135027 4.269992 12 H 2.132106 1.088914 3.811309 3.386203 2.449248 13 O 3.042672 2.977737 3.766447 3.468073 3.205265 14 C 3.723447 4.005729 3.854041 3.641661 3.888613 15 H 4.776949 4.905679 4.775196 4.710359 4.933293 16 H 3.785922 4.384811 4.215017 3.684374 3.693960 17 O 3.608673 3.918484 2.866526 3.058574 4.095286 18 C 2.527844 1.512031 2.559484 2.939055 3.499422 19 H 3.077295 2.135593 3.342067 3.595852 3.936844 20 H 3.368717 2.151452 3.265103 3.811175 4.272931 21 C 2.901165 2.553526 1.516740 2.505538 3.986942 22 H 3.867244 3.371932 2.161412 3.398689 4.950417 23 H 3.393706 3.207402 2.123703 2.927513 4.423740 6 7 8 9 10 6 H 0.000000 7 C 3.860897 0.000000 8 H 4.788493 1.080130 0.000000 9 C 3.406365 1.381809 2.220755 0.000000 10 H 4.107668 2.201858 2.693555 1.082529 0.000000 11 H 2.463045 3.716066 4.475626 2.639384 2.632880 12 H 4.266863 2.764360 2.636368 3.778566 4.487907 13 O 3.888763 1.387534 2.113072 2.256916 3.252831 14 C 3.743386 2.241677 3.167192 2.253534 3.164902 15 H 4.812553 2.845258 3.557464 2.876982 3.568776 16 H 3.502844 3.094757 4.053180 3.098407 4.053389 17 O 3.202761 2.260234 3.265823 1.403676 2.116110 18 C 4.025777 2.851900 2.771361 3.149021 3.379485 19 H 4.648843 3.901262 3.718934 4.240179 4.426401 20 H 4.883035 2.732999 2.276456 3.187847 3.250955 21 C 3.480657 3.251112 3.521116 2.838838 2.789270 22 H 4.298897 3.476277 3.615859 2.880577 2.420838 23 H 3.791741 4.308205 4.561627 3.882068 3.797094 11 12 13 14 15 11 H 0.000000 12 H 4.889422 0.000000 13 O 4.439756 3.149753 0.000000 14 C 4.200555 4.410349 1.424521 0.000000 15 H 5.029675 5.209539 2.079985 1.104818 0.000000 16 H 4.525086 4.771404 2.061160 1.094063 1.807450 17 O 2.970713 4.618890 2.284217 1.416926 2.073328 18 C 3.537790 2.218062 3.944059 4.819158 5.623485 19 H 4.279271 2.570766 4.912726 5.851707 6.682435 20 H 4.143662 2.521963 3.970036 4.922776 5.551981 21 C 2.221456 3.540267 4.377010 4.818555 5.643836 22 H 2.494207 4.268837 4.746979 5.085400 5.750774 23 H 2.606629 4.156071 5.363332 5.783232 6.659052 16 17 18 19 20 16 H 0.000000 17 O 2.065993 0.000000 18 C 5.388754 4.356823 0.000000 19 H 6.350008 5.417455 1.099021 0.000000 20 H 5.661266 4.529991 1.099060 1.743533 0.000000 21 C 5.361270 3.937420 1.558029 2.181730 2.207148 22 H 5.779725 4.077797 2.202311 2.835238 2.352082 23 H 6.220193 4.867053 2.182809 2.289603 2.956080 21 22 23 21 C 0.000000 22 H 1.097477 0.000000 23 H 1.098378 1.749594 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 -0.847049 0.788800 1.424131 2 6 0 -1.183132 1.374378 0.220951 3 6 0 -1.016438 -1.349339 0.350592 4 6 0 -0.759320 -0.618686 1.499100 5 1 0 -0.436028 1.397437 2.225730 6 1 0 -0.275939 -1.086832 2.352577 7 6 0 0.762940 0.680687 -0.918987 8 1 0 0.439750 1.332463 -1.717370 9 6 0 0.741079 -0.700261 -0.875357 10 1 0 0.448292 -1.360839 -1.681447 11 1 0 -0.832264 -2.422581 0.359371 12 1 0 -1.088725 2.453975 0.114681 13 8 0 1.769987 1.146915 -0.086078 14 6 0 2.584962 0.015308 0.204678 15 1 0 3.488771 0.027358 -0.430623 16 1 0 2.859254 0.033308 1.263647 17 8 0 1.810013 -1.136934 -0.077232 18 6 0 -2.085428 0.684493 -0.777126 19 1 0 -3.110209 1.058417 -0.643515 20 1 0 -1.807339 0.977311 -1.799309 21 6 0 -2.081001 -0.865090 -0.615175 22 1 0 -1.970768 -1.359615 -1.588699 23 1 0 -3.054472 -1.191997 -0.225405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580028 1.0023824 0.9305086 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7091868256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.025577 -0.001667 -0.008823 Ang= 3.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490243165 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000332425 0.000886628 0.000952223 2 6 -0.000919894 -0.000956288 -0.000701421 3 6 0.001436338 0.000120931 0.000802078 4 6 -0.000513725 -0.000534390 -0.000393099 5 1 0.000156707 0.000005206 0.000127990 6 1 -0.000224790 -0.000133960 -0.000055278 7 6 0.001684650 -0.001130658 0.002700263 8 1 -0.000523643 -0.000069625 -0.000225730 9 6 -0.004173013 0.001685125 0.000269810 10 1 -0.000216408 0.000357845 0.000385801 11 1 -0.000201528 -0.000031861 -0.000273221 12 1 0.000387883 -0.000088477 0.000093952 13 8 -0.002462629 -0.000192289 -0.001297083 14 6 0.001576406 -0.001352792 -0.000465804 15 1 0.000235282 -0.000312395 -0.000008878 16 1 0.000287592 0.000333186 -0.000345603 17 8 0.002701265 0.000985676 -0.000921773 18 6 0.000987161 0.001016322 -0.000204096 19 1 -0.000014346 0.000194715 0.000286307 20 1 0.000147420 0.000148088 -0.000069434 21 6 -0.000760784 -0.000618080 -0.000313748 22 1 -0.000143194 -0.000107634 -0.000212195 23 1 0.000220824 -0.000205273 -0.000131063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173013 RMS 0.000975254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089673 RMS 0.000438556 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00031 0.00243 0.00420 0.00503 Eigenvalues --- 0.01343 0.01457 0.01499 0.01622 0.02275 Eigenvalues --- 0.02373 0.02528 0.02894 0.03183 0.03498 Eigenvalues --- 0.03604 0.04078 0.04362 0.04637 0.05168 Eigenvalues --- 0.05181 0.05472 0.06986 0.07194 0.07486 Eigenvalues --- 0.07503 0.07954 0.08522 0.09076 0.09439 Eigenvalues --- 0.09620 0.10304 0.10656 0.10959 0.11805 Eigenvalues --- 0.11866 0.12615 0.14545 0.18519 0.18953 Eigenvalues --- 0.23073 0.25485 0.25763 0.25833 0.28627 Eigenvalues --- 0.29105 0.29882 0.30411 0.31505 0.31904 Eigenvalues --- 0.31950 0.32781 0.34002 0.35270 0.35273 Eigenvalues --- 0.35971 0.36064 0.38040 0.38792 0.39354 Eigenvalues --- 0.41508 0.41546 0.43831 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56909 0.56368 0.16995 -0.16793 0.15713 D63 R13 D56 D3 D33 1 -0.15229 -0.12098 0.11830 -0.11755 0.11529 RFO step: Lambda0=5.562125760D-11 Lambda=-5.61617469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02576051 RMS(Int)= 0.00055562 Iteration 2 RMS(Cart)= 0.00055325 RMS(Int)= 0.00030562 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60720 0.00086 0.00000 0.00690 0.00703 2.61423 R2 2.66869 -0.00035 0.00000 -0.00197 -0.00172 2.66696 R3 2.05445 0.00003 0.00000 -0.00029 -0.00029 2.05417 R4 4.45906 0.00034 0.00000 -0.10283 -0.10288 4.35618 R5 2.05775 0.00004 0.00000 0.00036 0.00036 2.05811 R6 2.85732 0.00081 0.00000 0.00579 0.00573 2.86305 R7 2.61782 0.00012 0.00000 -0.00549 -0.00539 2.61244 R8 4.23110 0.00025 0.00000 0.11089 0.11088 4.34197 R9 2.05785 0.00001 0.00000 -0.00037 -0.00037 2.05748 R10 2.86622 0.00004 0.00000 -0.00375 -0.00381 2.86242 R11 2.05385 0.00000 0.00000 0.00051 0.00051 2.05436 R12 2.04115 0.00004 0.00000 0.00242 0.00242 2.04357 R13 2.61124 0.00169 0.00000 0.00390 0.00395 2.61520 R14 2.62206 -0.00034 0.00000 0.01052 0.01058 2.63264 R15 2.04568 -0.00016 0.00000 -0.00221 -0.00221 2.04348 R16 2.65256 -0.00309 0.00000 -0.02114 -0.02110 2.63146 R17 2.69195 -0.00128 0.00000 -0.00933 -0.00944 2.68251 R18 2.08780 -0.00017 0.00000 -0.00060 -0.00060 2.08720 R19 2.06748 -0.00040 0.00000 -0.00104 -0.00104 2.06644 R20 2.67760 0.00056 0.00000 0.00886 0.00872 2.68632 R21 2.07685 -0.00003 0.00000 -0.00091 -0.00091 2.07594 R22 2.07692 -0.00002 0.00000 -0.00046 -0.00046 2.07646 R23 2.94425 -0.00090 0.00000 -0.00176 -0.00191 2.94234 R24 2.07393 0.00016 0.00000 0.00072 0.00072 2.07465 R25 2.07563 0.00009 0.00000 0.00110 0.00110 2.07673 A1 2.07652 -0.00016 0.00000 -0.00630 -0.00635 2.07017 A2 2.09150 0.00010 0.00000 0.00284 0.00284 2.09434 A3 2.08902 0.00006 0.00000 0.00128 0.00130 2.09032 A4 1.66656 -0.00002 0.00000 0.02525 0.02540 1.69196 A5 2.07692 0.00016 0.00000 -0.00118 -0.00148 2.07544 A6 2.12629 -0.00030 0.00000 -0.01049 -0.01128 2.11501 A7 1.74449 0.00013 0.00000 0.00135 0.00141 1.74589 A8 1.60994 0.00009 0.00000 0.01967 0.01977 1.62971 A9 2.02603 0.00007 0.00000 -0.00482 -0.00506 2.02098 A10 1.72679 0.00003 0.00000 -0.02471 -0.02456 1.70223 A11 2.07344 0.00013 0.00000 0.00502 0.00477 2.07821 A12 2.08263 0.00000 0.00000 0.01473 0.01389 2.09652 A13 1.72882 -0.00033 0.00000 -0.00039 -0.00034 1.72848 A14 1.68076 0.00011 0.00000 -0.02283 -0.02262 1.65814 A15 2.02473 -0.00004 0.00000 0.00317 0.00289 2.02761 A16 2.06023 0.00022 0.00000 0.00763 0.00755 2.06778 A17 2.09279 -0.00018 0.00000 -0.00268 -0.00265 2.09015 A18 2.10182 0.00001 0.00000 -0.00283 -0.00281 2.09901 A19 1.50366 0.00011 0.00000 0.03449 0.03512 1.53878 A20 1.83952 -0.00002 0.00000 0.02807 0.02782 1.86734 A21 1.78217 0.00074 0.00000 0.01486 0.01509 1.79726 A22 2.24165 -0.00012 0.00000 -0.01834 -0.01977 2.22188 A23 2.04666 -0.00020 0.00000 -0.01210 -0.01342 2.03324 A24 1.90533 -0.00003 0.00000 -0.00560 -0.00657 1.89877 A25 1.89592 -0.00037 0.00000 -0.02712 -0.02733 1.86858 A26 1.58931 -0.00008 0.00000 -0.03639 -0.03590 1.55341 A27 1.76833 -0.00001 0.00000 0.00126 0.00152 1.76985 A28 2.20260 0.00019 0.00000 0.01994 0.01870 2.22130 A29 1.89315 0.00058 0.00000 0.01127 0.01084 1.90399 A30 2.02587 -0.00054 0.00000 0.00753 0.00678 2.03265 A31 1.84505 -0.00113 0.00000 0.00330 0.00311 1.84816 A32 1.91982 -0.00053 0.00000 -0.00237 -0.00237 1.91745 A33 1.90490 -0.00029 0.00000 0.00828 0.00843 1.91333 A34 1.86762 0.00153 0.00000 0.00530 0.00503 1.87264 A35 1.92976 0.00020 0.00000 0.00076 0.00073 1.93050 A36 1.91971 -0.00025 0.00000 -0.00144 -0.00143 1.91828 A37 1.92098 -0.00062 0.00000 -0.01035 -0.01025 1.91073 A38 1.85109 -0.00088 0.00000 -0.00520 -0.00542 1.84568 A39 1.89753 0.00003 0.00000 -0.00510 -0.00495 1.89258 A40 1.91917 0.00006 0.00000 -0.00052 -0.00034 1.91883 A41 1.96436 0.00006 0.00000 0.00344 0.00291 1.96727 A42 1.83211 0.00008 0.00000 0.00429 0.00420 1.83632 A43 1.90541 -0.00011 0.00000 0.00076 0.00099 1.90640 A44 1.94007 -0.00012 0.00000 -0.00290 -0.00281 1.93726 A45 1.96678 0.00028 0.00000 0.00330 0.00274 1.96952 A46 1.92886 0.00003 0.00000 -0.00100 -0.00082 1.92804 A47 1.87662 0.00003 0.00000 0.00316 0.00333 1.87996 A48 1.93504 -0.00010 0.00000 0.00088 0.00101 1.93604 A49 1.90750 -0.00034 0.00000 -0.00382 -0.00362 1.90389 A50 1.84387 0.00009 0.00000 -0.00293 -0.00302 1.84085 D1 -1.13840 0.00002 0.00000 -0.00423 -0.00419 -1.14259 D2 -2.96368 -0.00016 0.00000 -0.02061 -0.02075 -2.98443 D3 0.53849 0.00007 0.00000 0.03344 0.03323 0.57172 D4 1.75883 0.00004 0.00000 -0.01404 -0.01392 1.74491 D5 -0.06645 -0.00013 0.00000 -0.03042 -0.03048 -0.09693 D6 -2.84747 0.00009 0.00000 0.02364 0.02350 -2.82397 D7 0.00069 -0.00023 0.00000 -0.02201 -0.02200 -0.02131 D8 2.88993 -0.00003 0.00000 -0.01312 -0.01305 2.87688 D9 -2.89690 -0.00027 0.00000 -0.01244 -0.01251 -2.90941 D10 -0.00765 -0.00006 0.00000 -0.00355 -0.00356 -0.01122 D11 -2.97862 -0.00011 0.00000 -0.02963 -0.02937 -3.00799 D12 1.05513 -0.00002 0.00000 -0.02459 -0.02490 1.03023 D13 -0.93526 -0.00027 0.00000 -0.03438 -0.03440 -0.96966 D14 -0.87111 0.00007 0.00000 -0.02397 -0.02371 -0.89481 D15 -3.12054 0.00017 0.00000 -0.01892 -0.01924 -3.13978 D16 1.17225 -0.00009 0.00000 -0.02872 -0.02874 1.14351 D17 1.17050 0.00018 0.00000 -0.02446 -0.02429 1.14621 D18 -1.07894 0.00027 0.00000 -0.01941 -0.01982 -1.09876 D19 -3.06933 0.00002 0.00000 -0.02921 -0.02932 -3.09865 D20 1.69072 -0.00017 0.00000 -0.06004 -0.05998 1.63074 D21 -2.59560 -0.00002 0.00000 -0.05803 -0.05789 -2.65349 D22 -0.42244 -0.00009 0.00000 -0.05970 -0.05969 -0.48213 D23 -2.88430 -0.00017 0.00000 -0.01904 -0.01919 -2.90349 D24 -0.88744 -0.00002 0.00000 -0.01703 -0.01710 -0.90453 D25 1.28573 -0.00009 0.00000 -0.01871 -0.01890 1.26683 D26 -1.10016 0.00004 0.00000 -0.00822 -0.00834 -1.10850 D27 0.89671 0.00018 0.00000 -0.00620 -0.00625 0.89046 D28 3.06987 0.00012 0.00000 -0.00788 -0.00805 3.06182 D29 1.16738 0.00045 0.00000 -0.00364 -0.00365 1.16372 D30 -1.72051 0.00027 0.00000 -0.01261 -0.01268 -1.73319 D31 3.00974 0.00011 0.00000 -0.01770 -0.01766 2.99209 D32 0.12186 -0.00006 0.00000 -0.02666 -0.02668 0.09517 D33 -0.62090 0.00030 0.00000 0.03422 0.03444 -0.58646 D34 2.77440 0.00012 0.00000 0.02525 0.02541 2.79981 D35 -0.93816 -0.00009 0.00000 -0.02590 -0.02552 -0.96368 D36 3.09318 -0.00016 0.00000 -0.02337 -0.02375 3.06943 D37 1.05335 0.00042 0.00000 -0.02275 -0.02276 1.03058 D38 -3.05450 -0.00014 0.00000 -0.02410 -0.02370 -3.07820 D39 0.97684 -0.00020 0.00000 -0.02157 -0.02193 0.95491 D40 -1.06299 0.00037 0.00000 -0.02096 -0.02094 -1.08393 D41 1.17501 -0.00005 0.00000 -0.02187 -0.02138 1.15364 D42 -1.07683 -0.00012 0.00000 -0.01934 -0.01961 -1.09643 D43 -3.11666 0.00045 0.00000 -0.01873 -0.01862 -3.13528 D44 0.67738 -0.00023 0.00000 -0.06159 -0.06164 0.61574 D45 2.85310 -0.00013 0.00000 -0.05874 -0.05890 2.79420 D46 -1.42572 0.00001 0.00000 -0.06098 -0.06106 -1.48678 D47 -1.13713 -0.00033 0.00000 -0.02245 -0.02224 -1.15937 D48 1.03859 -0.00023 0.00000 -0.01960 -0.01951 1.01909 D49 3.04296 -0.00010 0.00000 -0.02184 -0.02166 3.02129 D50 -2.94004 0.00000 0.00000 -0.01069 -0.01059 -2.95064 D51 -0.76432 0.00010 0.00000 -0.00785 -0.00786 -0.77217 D52 1.24005 0.00023 0.00000 -0.01009 -0.01002 1.23003 D53 -0.06819 0.00000 0.00000 0.02929 0.02923 -0.03896 D54 1.77696 -0.00032 0.00000 -0.03224 -0.03281 1.74414 D55 -1.97627 -0.00009 0.00000 0.03529 0.03540 -1.94087 D56 -1.76907 -0.00009 0.00000 -0.03315 -0.03258 -1.80166 D57 0.07607 -0.00041 0.00000 -0.09468 -0.09463 -0.01856 D58 2.60603 -0.00018 0.00000 -0.02715 -0.02641 2.57961 D59 1.83479 0.00082 0.00000 0.05684 0.05672 1.89151 D60 -2.60325 0.00050 0.00000 -0.00469 -0.00532 -2.60858 D61 -0.07330 0.00073 0.00000 0.06284 0.06289 -0.01041 D62 2.19481 -0.00044 0.00000 -0.02070 -0.02080 2.17402 D63 -2.48417 0.00004 0.00000 0.02388 0.02404 -2.46013 D64 0.25353 -0.00074 0.00000 -0.05687 -0.05655 0.19699 D65 -2.13242 -0.00022 0.00000 -0.01561 -0.01541 -2.14783 D66 -0.13885 -0.00042 0.00000 -0.04117 -0.04130 -0.18015 D67 2.46073 0.00002 0.00000 0.02338 0.02314 2.48387 D68 1.74816 0.00051 0.00000 0.02958 0.02955 1.77771 D69 -2.41497 0.00024 0.00000 0.03432 0.03436 -2.38060 D70 -0.33674 0.00021 0.00000 0.02950 0.02962 -0.30712 D71 0.29309 0.00035 0.00000 0.00751 0.00735 0.30044 D72 -1.79189 0.00023 0.00000 0.00803 0.00803 -1.78386 D73 2.36088 0.00056 0.00000 0.01484 0.01472 2.37559 D74 -0.15857 0.00017 0.00000 0.06945 0.06946 -0.08911 D75 -2.33091 0.00000 0.00000 0.06761 0.06770 -2.26321 D76 1.92672 0.00016 0.00000 0.07295 0.07294 1.99966 D77 -2.26721 0.00017 0.00000 0.07313 0.07313 -2.19408 D78 1.84363 0.00000 0.00000 0.07130 0.07138 1.91501 D79 -0.18193 0.00016 0.00000 0.07663 0.07661 -0.10531 D80 2.00305 0.00020 0.00000 0.06913 0.06904 2.07210 D81 -0.16929 0.00003 0.00000 0.06729 0.06729 -0.10200 D82 -2.19484 0.00019 0.00000 0.07262 0.07253 -2.12232 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.108684 0.001800 NO RMS Displacement 0.025769 0.001200 NO Predicted change in Energy=-3.229844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799973 -0.707985 1.530716 2 6 0 1.126763 -1.367508 0.359387 3 6 0 1.089576 1.365250 0.355491 4 6 0 0.767786 0.702934 1.525507 5 1 0 0.349199 -1.255036 2.354821 6 1 0 0.283118 1.234588 2.340536 7 6 0 -0.721063 -0.713229 -0.853608 8 1 0 -0.405087 -1.391017 -1.634770 9 6 0 -0.712270 0.670185 -0.889313 10 1 0 -0.373080 1.302236 -1.698512 11 1 0 0.933362 2.441136 0.296449 12 1 0 1.010106 -2.449402 0.314090 13 8 0 -1.783440 -1.134836 -0.057098 14 6 0 -2.577375 0.018890 0.174487 15 1 0 -3.465863 0.000845 -0.481397 16 1 0 -2.875762 0.054403 1.225901 17 8 0 -1.774628 1.152163 -0.128934 18 6 0 2.101866 -0.767467 -0.632853 19 1 0 3.105793 -1.154132 -0.410574 20 1 0 1.872975 -1.125141 -1.646301 21 6 0 2.129070 0.788526 -0.583250 22 1 0 2.017076 1.214927 -1.588703 23 1 0 3.116584 1.119644 -0.232698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383393 0.000000 3 C 2.400693 2.733014 0.000000 4 C 1.411296 2.403213 1.382442 0.000000 5 H 1.087019 2.144531 3.378072 2.167169 0.000000 6 H 2.167149 3.377513 2.146590 1.087120 2.490541 7 C 2.828176 2.305190 3.010050 3.143624 3.425351 8 H 3.455287 2.514712 3.713780 3.968326 4.062545 9 C 3.169034 3.015541 2.297673 2.832489 3.918877 10 H 3.980573 3.689446 2.522352 3.472036 4.846734 11 H 3.384992 3.814071 1.088770 2.135262 4.270811 12 H 2.134683 1.089107 3.815704 3.385775 2.455177 13 O 3.062251 2.949047 3.830780 3.520055 3.221793 14 C 3.711358 3.959410 3.910495 3.671957 3.865433 15 H 4.769528 4.865339 4.828458 4.737549 4.916916 16 H 3.766321 4.335077 4.266126 3.712923 3.659162 17 O 3.583735 3.873664 2.912685 3.066406 4.058852 18 C 2.525766 1.515062 2.559303 2.932638 3.497965 19 H 3.047041 2.134227 3.316515 3.558564 3.905944 20 H 3.379170 2.153684 3.289822 3.824090 4.283426 21 C 2.911167 2.557668 1.514726 2.511429 3.997042 22 H 3.861309 3.355098 2.159339 3.394284 4.943066 23 H 3.437520 3.239734 2.124866 2.963408 4.471328 6 7 8 9 10 6 H 0.000000 7 C 3.873618 0.000000 8 H 4.813573 1.081413 0.000000 9 C 3.426554 1.383902 2.213283 0.000000 10 H 4.092564 2.212929 2.694198 1.081361 0.000000 11 H 2.461070 3.742962 4.495158 2.692658 2.642679 12 H 4.266940 2.715652 2.630780 3.761194 4.476445 13 O 3.953919 1.393135 2.110577 2.257894 3.259245 14 C 3.788417 2.244743 3.159128 2.243763 3.164494 15 H 4.851833 2.860484 3.554702 2.862986 3.569355 16 H 3.551587 3.091333 4.046840 3.087720 4.046319 17 O 3.215492 2.261601 3.257446 1.392510 2.109605 18 C 4.019590 2.832067 2.770824 3.170485 3.397743 19 H 4.608913 3.877564 3.725727 4.258512 4.449167 20 H 4.898043 2.743550 2.293553 3.237239 3.307514 21 C 3.486407 3.232896 3.504005 2.860226 2.787197 22 H 4.294870 3.428638 3.558081 2.869707 2.394270 23 H 3.829266 4.297963 4.546580 3.910663 3.789420 11 12 13 14 15 11 H 0.000000 12 H 4.891172 0.000000 13 O 4.504840 3.109625 0.000000 14 C 4.267015 4.356831 1.419524 0.000000 15 H 5.090505 5.164379 2.073728 1.104501 0.000000 16 H 4.590185 4.711732 2.062412 1.093511 1.807195 17 O 3.029127 4.574089 2.288144 1.421540 2.076064 18 C 3.538946 2.217554 3.944877 4.813050 5.622531 19 H 4.259729 2.568027 4.902032 5.832381 6.672754 20 H 4.168391 2.518202 3.986857 4.942640 5.579250 21 C 2.221421 3.541395 4.391343 4.828781 5.651026 22 H 2.496362 4.249931 4.723465 5.064417 5.723875 23 H 2.606300 4.180229 5.396643 5.813659 6.681480 16 17 18 19 20 16 H 0.000000 17 O 2.062317 0.000000 18 C 5.376543 4.355011 0.000000 19 H 6.318038 5.405259 1.098538 0.000000 20 H 5.673744 4.559991 1.098817 1.745767 0.000000 21 C 5.372179 3.946833 1.557020 2.181220 2.204038 22 H 5.762697 4.063482 2.202436 2.861071 2.345208 23 H 6.258631 4.892421 2.179670 2.280748 2.929828 21 22 23 21 C 0.000000 22 H 1.097860 0.000000 23 H 1.098958 1.748355 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 -0.829822 0.733647 1.454750 2 6 0 -1.126003 1.369816 0.262549 3 6 0 -1.079644 -1.362370 0.311236 4 6 0 -0.792816 -0.676987 1.477051 5 1 0 -0.404030 1.297793 2.280613 6 1 0 -0.329308 -1.191387 2.315134 7 6 0 0.757102 0.700004 -0.886002 8 1 0 0.460787 1.361797 -1.688300 9 6 0 0.753903 -0.683859 -0.895838 10 1 0 0.439517 -1.332282 -1.702096 11 1 0 -0.918271 -2.438567 0.276868 12 1 0 -1.011722 2.451111 0.200117 13 8 0 1.795442 1.140564 -0.068334 14 6 0 2.586436 -0.005552 0.206974 15 1 0 3.492808 0.003601 -0.424157 16 1 0 2.855497 -0.020184 1.266766 17 8 0 1.796233 -1.147397 -0.097237 18 6 0 -2.071051 0.747518 -0.744944 19 1 0 -3.082066 1.134422 -0.558019 20 1 0 -1.815170 1.086992 -1.758197 21 6 0 -2.094460 -0.807363 -0.666777 22 1 0 -1.953049 -1.252120 -1.660502 23 1 0 -3.090262 -1.135641 -0.337656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540332 0.9997157 0.9280511 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2487038344 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.018308 0.001262 0.007100 Ang= -2.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490514926 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179407 -0.000309034 -0.000533412 2 6 0.000127218 0.000166353 0.000391745 3 6 0.000039012 0.000029579 -0.000193955 4 6 -0.000047537 0.000091775 0.000282343 5 1 0.000020004 -0.000030810 0.000025024 6 1 0.000023290 -0.000001737 -0.000018196 7 6 -0.000989974 0.000518688 -0.000175093 8 1 0.000115062 -0.000001616 0.000095331 9 6 0.000925507 -0.000479710 0.000175784 10 1 -0.000147912 -0.000052069 -0.000095283 11 1 0.000136292 0.000023378 0.000033933 12 1 -0.000196300 0.000058844 -0.000092181 13 8 0.000742935 -0.000352397 -0.000088355 14 6 0.000026527 0.000746848 -0.000008499 15 1 -0.000027151 0.000171273 0.000005878 16 1 -0.000037418 -0.000170215 0.000014843 17 8 -0.000856809 -0.000424157 0.000006131 18 6 -0.000260288 -0.000046462 0.000020232 19 1 0.000004961 0.000028963 0.000194928 20 1 0.000200854 -0.000058183 0.000006897 21 6 0.000213221 0.000031094 0.000147619 22 1 -0.000195133 -0.000021725 0.000012248 23 1 0.000004230 0.000081317 -0.000207962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989974 RMS 0.000289776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526802 RMS 0.000109453 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00020 0.00320 0.00493 0.00503 Eigenvalues --- 0.01344 0.01458 0.01498 0.01623 0.02276 Eigenvalues --- 0.02385 0.02528 0.02896 0.03184 0.03530 Eigenvalues --- 0.03620 0.04079 0.04362 0.04643 0.05173 Eigenvalues --- 0.05188 0.05481 0.06992 0.07199 0.07488 Eigenvalues --- 0.07504 0.07954 0.08524 0.09089 0.09492 Eigenvalues --- 0.09623 0.10308 0.10657 0.10969 0.11808 Eigenvalues --- 0.11868 0.12638 0.14562 0.18578 0.18974 Eigenvalues --- 0.23108 0.25497 0.25784 0.25872 0.28651 Eigenvalues --- 0.29204 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31983 0.32781 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38062 0.38793 0.39369 Eigenvalues --- 0.41542 0.41569 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57266 0.56002 -0.17027 0.16741 0.15660 D63 R13 D33 D3 D54 1 -0.15280 -0.12100 0.11743 -0.11567 -0.11499 RFO step: Lambda0=8.876272012D-07 Lambda=-2.63789523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05895380 RMS(Int)= 0.00219381 Iteration 2 RMS(Cart)= 0.00271653 RMS(Int)= 0.00057645 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00057645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61423 -0.00047 0.00000 -0.00315 -0.00315 2.61109 R2 2.66696 0.00013 0.00000 0.00063 0.00067 2.66763 R3 2.05417 0.00003 0.00000 0.00034 0.00034 2.05451 R4 4.35618 0.00014 0.00000 -0.00905 -0.00910 4.34707 R5 2.05811 -0.00003 0.00000 -0.00071 -0.00071 2.05740 R6 2.86305 -0.00013 0.00000 -0.00205 -0.00204 2.86101 R7 2.61244 0.00014 0.00000 0.00219 0.00223 2.61467 R8 4.34197 0.00015 0.00000 0.00489 0.00486 4.34683 R9 2.05748 0.00000 0.00000 0.00052 0.00052 2.05800 R10 2.86242 -0.00007 0.00000 -0.00012 -0.00005 2.86237 R11 2.05436 -0.00002 0.00000 -0.00024 -0.00024 2.05412 R12 2.04357 -0.00003 0.00000 -0.00015 -0.00015 2.04342 R13 2.61520 -0.00040 0.00000 -0.00230 -0.00277 2.61242 R14 2.63264 -0.00036 0.00000 -0.00393 -0.00405 2.62860 R15 2.04348 0.00000 0.00000 0.00023 0.00023 2.04370 R16 2.63146 0.00046 0.00000 0.00422 0.00414 2.63560 R17 2.68251 0.00041 0.00000 0.00702 0.00726 2.68978 R18 2.08720 0.00002 0.00000 0.00006 0.00006 2.08727 R19 2.06644 0.00002 0.00000 0.00042 0.00042 2.06686 R20 2.68632 -0.00053 0.00000 -0.00737 -0.00710 2.67922 R21 2.07594 0.00003 0.00000 0.00078 0.00078 2.07672 R22 2.07646 -0.00003 0.00000 -0.00168 -0.00168 2.07478 R23 2.94234 0.00001 0.00000 0.00209 0.00220 2.94454 R24 2.07465 0.00000 0.00000 0.00150 0.00150 2.07615 R25 2.07673 -0.00004 0.00000 -0.00100 -0.00100 2.07573 A1 2.07017 0.00010 0.00000 -0.00103 -0.00177 2.06840 A2 2.09434 -0.00006 0.00000 0.00363 0.00397 2.09831 A3 2.09032 -0.00003 0.00000 -0.00066 -0.00028 2.09004 A4 1.69196 0.00004 0.00000 0.01058 0.01110 1.70306 A5 2.07544 0.00000 0.00000 0.00276 0.00282 2.07826 A6 2.11501 0.00001 0.00000 -0.01482 -0.01594 2.09907 A7 1.74589 -0.00007 0.00000 -0.01769 -0.01751 1.72838 A8 1.62971 0.00002 0.00000 0.02510 0.02452 1.65423 A9 2.02098 0.00000 0.00000 0.00447 0.00537 2.02635 A10 1.70223 -0.00004 0.00000 -0.00440 -0.00388 1.69834 A11 2.07821 0.00002 0.00000 -0.00197 -0.00193 2.07628 A12 2.09652 0.00000 0.00000 0.01584 0.01485 2.11138 A13 1.72848 0.00006 0.00000 0.01331 0.01345 1.74194 A14 1.65814 0.00001 0.00000 -0.02359 -0.02421 1.63393 A15 2.02761 -0.00004 0.00000 -0.00753 -0.00667 2.02094 A16 2.06778 -0.00013 0.00000 0.00141 0.00070 2.06849 A17 2.09015 0.00006 0.00000 0.00047 0.00082 2.09097 A18 2.09901 0.00005 0.00000 -0.00379 -0.00346 2.09555 A19 1.53878 -0.00003 0.00000 0.00916 0.00960 1.54839 A20 1.86734 -0.00004 0.00000 -0.00051 -0.00150 1.86584 A21 1.79726 -0.00009 0.00000 -0.02086 -0.02032 1.77694 A22 2.22188 -0.00001 0.00000 -0.00139 -0.00172 2.22015 A23 2.03324 -0.00007 0.00000 -0.00061 -0.00055 2.03269 A24 1.89877 0.00016 0.00000 0.00693 0.00719 1.90596 A25 1.86858 0.00009 0.00000 0.00336 0.00232 1.87090 A26 1.55341 -0.00001 0.00000 -0.00934 -0.00890 1.54451 A27 1.76985 0.00013 0.00000 0.02887 0.02943 1.79928 A28 2.22130 -0.00002 0.00000 -0.00231 -0.00265 2.21866 A29 1.90399 -0.00012 0.00000 -0.00597 -0.00583 1.89817 A30 2.03265 0.00004 0.00000 -0.00198 -0.00197 2.03068 A31 1.84816 0.00000 0.00000 -0.00193 -0.00230 1.84586 A32 1.91745 0.00014 0.00000 0.00162 0.00168 1.91913 A33 1.91333 -0.00007 0.00000 -0.00488 -0.00496 1.90837 A34 1.87264 -0.00011 0.00000 0.00023 0.00027 1.87292 A35 1.93050 -0.00003 0.00000 -0.00160 -0.00160 1.92890 A36 1.91828 -0.00011 0.00000 -0.00144 -0.00137 1.91691 A37 1.91073 0.00017 0.00000 0.00613 0.00604 1.91678 A38 1.84568 0.00007 0.00000 0.00507 0.00479 1.85047 A39 1.89258 -0.00005 0.00000 -0.01263 -0.01163 1.88094 A40 1.91883 -0.00001 0.00000 0.00679 0.00789 1.92672 A41 1.96727 0.00008 0.00000 0.00551 0.00212 1.96939 A42 1.83632 0.00001 0.00000 0.00341 0.00291 1.83923 A43 1.90640 0.00000 0.00000 -0.00224 -0.00119 1.90521 A44 1.93726 -0.00004 0.00000 -0.00141 -0.00050 1.93676 A45 1.96952 -0.00009 0.00000 0.00089 -0.00240 1.96712 A46 1.92804 -0.00001 0.00000 -0.01045 -0.00939 1.91865 A47 1.87996 0.00004 0.00000 0.01038 0.01134 1.89129 A48 1.93604 0.00003 0.00000 0.00052 0.00137 1.93741 A49 1.90389 0.00006 0.00000 0.00295 0.00398 1.90787 A50 1.84085 -0.00003 0.00000 -0.00408 -0.00455 1.83630 D1 -1.14259 -0.00002 0.00000 -0.01647 -0.01613 -1.15872 D2 -2.98443 0.00004 0.00000 -0.00286 -0.00306 -2.98749 D3 0.57172 0.00003 0.00000 0.01688 0.01625 0.58796 D4 1.74491 -0.00001 0.00000 -0.00804 -0.00760 1.73730 D5 -0.09693 0.00005 0.00000 0.00557 0.00547 -0.09146 D6 -2.82397 0.00003 0.00000 0.02531 0.02477 -2.79920 D7 -0.02131 0.00002 0.00000 0.03640 0.03637 0.01506 D8 2.87688 -0.00001 0.00000 0.02715 0.02722 2.90410 D9 -2.90941 0.00002 0.00000 0.02735 0.02725 -2.88216 D10 -0.01122 -0.00002 0.00000 0.01810 0.01810 0.00688 D11 -3.00799 0.00000 0.00000 -0.05158 -0.05165 -3.05964 D12 1.03023 0.00003 0.00000 -0.05334 -0.05304 0.97720 D13 -0.96966 -0.00009 0.00000 -0.05167 -0.05162 -1.02128 D14 -0.89481 -0.00001 0.00000 -0.05013 -0.05006 -0.94488 D15 -3.13978 0.00002 0.00000 -0.05189 -0.05145 3.09196 D16 1.14351 -0.00010 0.00000 -0.05022 -0.05003 1.09348 D17 1.14621 -0.00001 0.00000 -0.04257 -0.04193 1.10428 D18 -1.09876 0.00002 0.00000 -0.04433 -0.04331 -1.14207 D19 -3.09865 -0.00010 0.00000 -0.04266 -0.04190 -3.14055 D20 1.63074 -0.00006 0.00000 -0.12350 -0.12356 1.50717 D21 -2.65349 -0.00008 0.00000 -0.12279 -0.12238 -2.77587 D22 -0.48213 -0.00008 0.00000 -0.11550 -0.11545 -0.59758 D23 -2.90349 -0.00001 0.00000 -0.09780 -0.09829 -3.00178 D24 -0.90453 -0.00003 0.00000 -0.09710 -0.09711 -1.00164 D25 1.26683 -0.00002 0.00000 -0.08981 -0.09018 1.17665 D26 -1.10850 -0.00007 0.00000 -0.10413 -0.10443 -1.21293 D27 0.89046 -0.00010 0.00000 -0.10343 -0.10325 0.78721 D28 3.06182 -0.00009 0.00000 -0.09614 -0.09632 2.96550 D29 1.16372 -0.00007 0.00000 -0.02034 -0.02062 1.14310 D30 -1.73319 -0.00003 0.00000 -0.01165 -0.01207 -1.74526 D31 2.99209 -0.00001 0.00000 -0.00789 -0.00769 2.98440 D32 0.09517 0.00002 0.00000 0.00079 0.00087 0.09604 D33 -0.58646 -0.00006 0.00000 0.00642 0.00702 -0.57944 D34 2.79981 -0.00002 0.00000 0.01510 0.01558 2.81539 D35 -0.96368 0.00001 0.00000 -0.05084 -0.05110 -1.01478 D36 3.06943 0.00002 0.00000 -0.04557 -0.04542 3.02401 D37 1.03058 -0.00002 0.00000 -0.04389 -0.04383 0.98675 D38 -3.07820 -0.00001 0.00000 -0.05095 -0.05142 -3.12962 D39 0.95491 -0.00001 0.00000 -0.04568 -0.04574 0.90918 D40 -1.08393 -0.00005 0.00000 -0.04400 -0.04415 -1.12808 D41 1.15364 0.00001 0.00000 -0.04031 -0.04139 1.11225 D42 -1.09643 0.00002 0.00000 -0.03504 -0.03571 -1.13214 D43 -3.13528 -0.00003 0.00000 -0.03336 -0.03412 3.11378 D44 0.61574 0.00000 0.00000 -0.10706 -0.10698 0.50875 D45 2.79420 -0.00004 0.00000 -0.11379 -0.11414 2.68007 D46 -1.48678 -0.00005 0.00000 -0.11831 -0.11820 -1.60498 D47 -1.15937 0.00004 0.00000 -0.09080 -0.09036 -1.24974 D48 1.01909 0.00000 0.00000 -0.09753 -0.09751 0.92158 D49 3.02129 -0.00001 0.00000 -0.10206 -0.10158 2.91971 D50 -2.95064 -0.00003 0.00000 -0.09201 -0.09179 -3.04242 D51 -0.77217 -0.00007 0.00000 -0.09874 -0.09894 -0.87111 D52 1.23003 -0.00008 0.00000 -0.10327 -0.10301 1.12702 D53 -0.03896 0.00003 0.00000 0.06134 0.06136 0.02240 D54 1.74414 0.00007 0.00000 0.05051 0.05011 1.79426 D55 -1.94087 -0.00012 0.00000 0.02928 0.02905 -1.91182 D56 -1.80166 0.00010 0.00000 0.05015 0.05056 -1.75110 D57 -0.01856 0.00015 0.00000 0.03932 0.03931 0.02076 D58 2.57961 -0.00004 0.00000 0.01809 0.01825 2.59786 D59 1.89151 -0.00002 0.00000 0.04025 0.04053 1.93204 D60 -2.60858 0.00003 0.00000 0.02942 0.02928 -2.57929 D61 -0.01041 -0.00016 0.00000 0.00819 0.00822 -0.00219 D62 2.17402 0.00007 0.00000 -0.02179 -0.02249 2.15152 D63 -2.46013 -0.00003 0.00000 -0.02223 -0.02213 -2.48226 D64 0.19699 0.00009 0.00000 -0.01416 -0.01407 0.18291 D65 -2.14783 -0.00002 0.00000 -0.01504 -0.01435 -2.16219 D66 -0.18015 0.00010 0.00000 -0.00018 -0.00027 -0.18041 D67 2.48387 -0.00008 0.00000 -0.01877 -0.01884 2.46503 D68 1.77771 -0.00013 0.00000 0.01384 0.01380 1.79151 D69 -2.38060 -0.00013 0.00000 0.00974 0.00969 -2.37091 D70 -0.30712 -0.00002 0.00000 0.01452 0.01434 -0.29278 D71 0.30044 -0.00009 0.00000 -0.00856 -0.00839 0.29205 D72 -1.78386 -0.00013 0.00000 -0.00983 -0.00980 -1.79366 D73 2.37559 -0.00014 0.00000 -0.01088 -0.01083 2.36476 D74 -0.08911 0.00003 0.00000 0.14866 0.14862 0.05951 D75 -2.26321 0.00009 0.00000 0.16140 0.16174 -2.10147 D76 1.99966 0.00007 0.00000 0.16430 0.16412 2.16378 D77 -2.19408 0.00005 0.00000 0.16260 0.16276 -2.03132 D78 1.91501 0.00011 0.00000 0.17534 0.17588 2.09089 D79 -0.10531 0.00009 0.00000 0.17824 0.17826 0.07295 D80 2.07210 0.00006 0.00000 0.16060 0.16022 2.23231 D81 -0.10200 0.00012 0.00000 0.17334 0.17334 0.07134 D82 -2.12232 0.00010 0.00000 0.17624 0.17571 -1.94660 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.284830 0.001800 NO RMS Displacement 0.058932 0.001200 NO Predicted change in Energy=-1.988204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776934 -0.705602 1.527586 2 6 0 1.096036 -1.365665 0.356406 3 6 0 1.118437 1.366021 0.359763 4 6 0 0.797410 0.705890 1.532614 5 1 0 0.301366 -1.241166 2.345515 6 1 0 0.343488 1.249869 2.356992 7 6 0 -0.715428 -0.677183 -0.883071 8 1 0 -0.378080 -1.317269 -1.686667 9 6 0 -0.716547 0.705054 -0.859698 10 1 0 -0.396376 1.371409 -1.649043 11 1 0 0.993522 2.446814 0.311774 12 1 0 0.944161 -2.442142 0.297520 13 8 0 -1.778446 -1.148544 -0.119740 14 6 0 -2.579870 -0.009068 0.172305 15 1 0 -3.472110 0.001191 -0.478691 16 1 0 -2.873999 -0.033372 1.225467 17 8 0 -1.787690 1.139525 -0.079266 18 6 0 2.124844 -0.785335 -0.590648 19 1 0 3.115600 -1.126906 -0.259848 20 1 0 1.994882 -1.201361 -1.598356 21 6 0 2.105663 0.772380 -0.623749 22 1 0 1.893838 1.142188 -1.636372 23 1 0 3.107044 1.153249 -0.381420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381728 0.000000 3 C 2.402510 2.731780 0.000000 4 C 1.411650 2.400830 1.383622 0.000000 5 H 1.087199 2.145590 3.377609 2.167463 0.000000 6 H 2.167869 3.377824 2.145451 1.086995 2.491418 7 C 2.835351 2.300372 3.013698 3.168138 3.431576 8 H 3.469815 2.519823 3.691542 3.979789 4.089735 9 C 3.149534 3.008695 2.300246 2.831117 3.885526 10 H 3.972606 3.706844 2.515947 3.462799 4.823783 11 H 3.385681 3.814118 1.089045 2.135351 4.268065 12 H 2.134619 1.088731 3.812657 3.384834 2.459636 13 O 3.072434 2.921730 3.865863 3.578301 3.226714 14 C 3.686472 3.922567 3.950125 3.710475 3.813453 15 H 4.751745 4.840830 4.861984 4.771870 4.874291 16 H 3.724578 4.276850 4.318251 3.757671 3.577180 17 O 3.544540 3.844693 2.947817 3.077164 3.988911 18 C 2.511998 1.513982 2.558216 2.914459 3.486246 19 H 2.973513 2.124951 3.253808 3.456308 3.836781 20 H 3.391266 2.157780 3.345719 3.856749 4.292284 21 C 2.928855 2.559549 1.514701 2.523062 4.015767 22 H 3.830462 3.301058 2.153115 3.381565 4.906299 23 H 3.539639 3.306580 2.132881 3.032831 4.587072 6 7 8 9 10 6 H 0.000000 7 C 3.915717 0.000000 8 H 4.843763 1.081333 0.000000 9 C 3.430393 1.382435 2.210934 0.000000 10 H 4.075596 2.210256 2.689003 1.081482 0.000000 11 H 2.457262 3.755997 4.476983 2.707473 2.633080 12 H 4.270033 2.695016 2.636410 3.741918 4.486571 13 O 4.048357 1.390994 2.108259 2.260751 3.255618 14 C 3.860544 2.244179 3.164655 2.246547 3.160802 15 H 4.915189 2.867579 3.573592 2.869445 3.564738 16 H 3.644074 3.085426 4.044568 3.089949 4.046583 17 O 3.238742 2.257493 3.256774 1.394700 2.110385 18 C 4.000483 2.857333 2.783674 3.219806 3.482570 19 H 4.492385 3.907356 3.778604 4.289668 4.528290 20 H 4.937652 2.851696 2.377431 3.395862 3.512808 21 C 3.495436 3.182300 3.415466 2.832856 2.769524 22 H 4.285107 3.268921 3.348592 2.758337 2.301691 23 H 3.891719 4.267719 4.466903 3.879366 3.732079 11 12 13 14 15 11 H 0.000000 12 H 4.889226 0.000000 13 O 4.560330 3.043040 0.000000 14 C 4.338195 4.284194 1.423368 0.000000 15 H 5.152453 5.106449 2.078276 1.104533 0.000000 16 H 4.684429 4.608861 2.062384 1.093733 1.806401 17 O 3.097912 4.520323 2.288446 1.417781 2.071862 18 C 3.541333 2.219880 3.948336 4.828977 5.653057 19 H 4.195407 2.599164 4.896099 5.820197 6.687183 20 H 4.237982 2.497579 4.053036 5.048282 5.708570 21 C 2.217158 3.539912 4.362371 4.816490 5.632701 22 H 2.511552 4.182015 4.586208 4.960924 5.606737 23 H 2.573092 4.250396 5.406917 5.830831 6.679968 16 17 18 19 20 16 H 0.000000 17 O 2.063512 0.000000 18 C 5.371420 4.390276 0.000000 19 H 6.267158 5.404773 1.098952 0.000000 20 H 5.748406 4.700556 1.097927 1.747328 0.000000 21 C 5.372696 3.948349 1.558185 2.181670 2.204039 22 H 5.683691 3.997279 2.205051 2.921696 2.346034 23 H 6.305794 4.904071 2.183254 2.283410 2.874374 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098430 1.745536 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 -0.807320 0.694225 1.470535 2 6 0 -1.090303 1.364145 0.295674 3 6 0 -1.115815 -1.367446 0.276215 4 6 0 -0.829498 -0.717233 1.463504 5 1 0 -0.355989 1.222531 2.306714 6 1 0 -0.401190 -1.268458 2.296728 7 6 0 0.756877 0.683243 -0.894288 8 1 0 0.444572 1.330246 -1.702454 9 6 0 0.755765 -0.699138 -0.882096 10 1 0 0.458755 -1.358670 -1.686090 11 1 0 -0.990707 -2.447984 0.223247 12 1 0 -0.935535 2.440857 0.250110 13 8 0 1.796964 1.146996 -0.095529 14 6 0 2.587976 0.004121 0.211248 15 1 0 3.499390 -0.002089 -0.412674 16 1 0 2.850306 0.019530 1.272944 17 8 0 1.802457 -1.141335 -0.073341 18 6 0 -2.090787 0.792863 -0.686573 19 1 0 -3.090670 1.133090 -0.382971 20 1 0 -1.930099 1.216830 -1.686511 21 6 0 -2.072340 -0.764559 -0.731706 22 1 0 -1.830548 -1.126470 -1.740463 23 1 0 -3.080981 -1.146020 -0.522706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532845 0.9981105 0.9268357 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0630527257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010136 0.000800 0.002455 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490525130 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000380332 0.000574511 0.000985270 2 6 -0.000020975 -0.000512114 -0.000619728 3 6 -0.000079802 0.000010623 0.000370431 4 6 0.000075032 -0.000140404 -0.000570683 5 1 -0.000042932 0.000055035 -0.000052922 6 1 -0.000034733 0.000000496 0.000036144 7 6 0.001641839 -0.000983840 -0.000051359 8 1 -0.000032138 -0.000026526 -0.000060958 9 6 -0.001722163 0.000983345 -0.000051214 10 1 0.000103065 0.000093004 0.000126929 11 1 -0.000145693 -0.000022691 0.000012668 12 1 0.000190645 -0.000094735 0.000102844 13 8 -0.001587868 0.000907310 0.000195330 14 6 -0.000131456 -0.001773588 -0.000030980 15 1 0.000049915 -0.000388737 -0.000031727 16 1 0.000077763 0.000351922 -0.000005603 17 8 0.001871852 0.000997836 0.000061223 18 6 0.000455351 0.000346086 -0.000132579 19 1 0.000025855 0.000099165 -0.000153955 20 1 -0.000198603 0.000082838 -0.000080153 21 6 -0.000389781 -0.000338266 -0.000243707 22 1 0.000188097 -0.000077753 -0.000075519 23 1 0.000087062 -0.000143518 0.000270248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871852 RMS 0.000571769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270191 RMS 0.000225657 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00047 0.00085 0.00321 0.00508 Eigenvalues --- 0.01345 0.01457 0.01499 0.01620 0.02276 Eigenvalues --- 0.02389 0.02528 0.02892 0.03182 0.03534 Eigenvalues --- 0.03624 0.04080 0.04362 0.04643 0.05171 Eigenvalues --- 0.05189 0.05482 0.06940 0.07200 0.07480 Eigenvalues --- 0.07504 0.07955 0.08525 0.09080 0.09502 Eigenvalues --- 0.09619 0.10309 0.10657 0.10971 0.11809 Eigenvalues --- 0.11868 0.12643 0.14566 0.18592 0.18977 Eigenvalues --- 0.23129 0.25499 0.25785 0.25883 0.28655 Eigenvalues --- 0.29240 0.29885 0.30415 0.31510 0.31904 Eigenvalues --- 0.31980 0.32777 0.34002 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38072 0.38793 0.39376 Eigenvalues --- 0.41533 0.41580 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57189 0.56010 -0.17128 0.16784 0.15277 D63 R13 D33 D54 D3 1 -0.14912 -0.12128 0.11866 -0.11684 -0.11493 RFO step: Lambda0=1.336721876D-06 Lambda=-1.25121413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01869255 RMS(Int)= 0.00023230 Iteration 2 RMS(Cart)= 0.00029021 RMS(Int)= 0.00006017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00088 0.00000 0.00228 0.00226 2.61335 R2 2.66763 -0.00022 0.00000 -0.00046 -0.00047 2.66716 R3 2.05451 -0.00005 0.00000 -0.00027 -0.00027 2.05424 R4 4.34707 -0.00013 0.00000 -0.00453 -0.00453 4.34254 R5 2.05740 0.00006 0.00000 0.00032 0.00032 2.05772 R6 2.86101 0.00034 0.00000 0.00149 0.00150 2.86251 R7 2.61467 -0.00030 0.00000 -0.00169 -0.00169 2.61298 R8 4.34683 -0.00023 0.00000 0.00483 0.00482 4.35165 R9 2.05800 -0.00001 0.00000 -0.00022 -0.00022 2.05778 R10 2.86237 0.00023 0.00000 -0.00020 -0.00018 2.86219 R11 2.05412 0.00004 0.00000 0.00012 0.00012 2.05425 R12 2.04342 0.00005 0.00000 0.00020 0.00020 2.04362 R13 2.61242 0.00079 0.00000 0.00235 0.00232 2.61474 R14 2.62860 0.00071 0.00000 0.00504 0.00505 2.63365 R15 2.04370 0.00000 0.00000 -0.00010 -0.00010 2.04360 R16 2.63560 -0.00092 0.00000 -0.00405 -0.00406 2.63154 R17 2.68978 -0.00098 0.00000 -0.00754 -0.00753 2.68224 R18 2.08727 -0.00002 0.00000 0.00033 0.00033 2.08760 R19 2.06686 -0.00004 0.00000 -0.00068 -0.00068 2.06618 R20 2.67922 0.00127 0.00000 0.00654 0.00654 2.68575 R21 2.07672 -0.00005 0.00000 -0.00042 -0.00042 2.07630 R22 2.07478 0.00006 0.00000 0.00063 0.00063 2.07541 R23 2.94454 -0.00030 0.00000 -0.00165 -0.00162 2.94292 R24 2.07615 0.00001 0.00000 -0.00050 -0.00050 2.07565 R25 2.07573 0.00009 0.00000 0.00058 0.00058 2.07632 A1 2.06840 -0.00018 0.00000 0.00016 0.00009 2.06850 A2 2.09831 0.00011 0.00000 -0.00117 -0.00114 2.09716 A3 2.09004 0.00007 0.00000 0.00030 0.00033 2.09037 A4 1.70306 -0.00011 0.00000 -0.00350 -0.00344 1.69962 A5 2.07826 0.00001 0.00000 -0.00100 -0.00100 2.07726 A6 2.09907 -0.00006 0.00000 0.00524 0.00513 2.10420 A7 1.72838 0.00010 0.00000 0.00591 0.00591 1.73429 A8 1.65423 0.00000 0.00000 -0.00733 -0.00738 1.64685 A9 2.02635 0.00006 0.00000 -0.00210 -0.00200 2.02435 A10 1.69834 0.00004 0.00000 -0.00220 -0.00214 1.69621 A11 2.07628 -0.00005 0.00000 0.00051 0.00049 2.07677 A12 2.11138 -0.00003 0.00000 -0.00395 -0.00402 2.10736 A13 1.74194 -0.00011 0.00000 -0.00429 -0.00428 1.73765 A14 1.63393 0.00002 0.00000 0.00862 0.00854 1.64247 A15 2.02094 0.00010 0.00000 0.00256 0.00266 2.02360 A16 2.06849 0.00024 0.00000 0.00101 0.00095 2.06944 A17 2.09097 -0.00012 0.00000 -0.00097 -0.00094 2.09003 A18 2.09555 -0.00011 0.00000 0.00067 0.00070 2.09624 A19 1.54839 0.00001 0.00000 -0.00075 -0.00073 1.54766 A20 1.86584 0.00006 0.00000 0.00380 0.00373 1.86956 A21 1.77694 0.00018 0.00000 0.00558 0.00567 1.78261 A22 2.22015 0.00007 0.00000 0.00106 0.00102 2.22117 A23 2.03269 0.00017 0.00000 0.00040 0.00040 2.03309 A24 1.90596 -0.00034 0.00000 -0.00555 -0.00556 1.90040 A25 1.87090 -0.00017 0.00000 -0.00357 -0.00363 1.86727 A26 1.54451 0.00005 0.00000 -0.00059 -0.00054 1.54397 A27 1.79928 -0.00024 0.00000 -0.01415 -0.01411 1.78517 A28 2.21866 0.00000 0.00000 0.00269 0.00261 2.22127 A29 1.89817 0.00025 0.00000 0.00318 0.00311 1.90127 A30 2.03068 -0.00007 0.00000 0.00359 0.00356 2.03424 A31 1.84586 0.00009 0.00000 -0.00014 -0.00030 1.84556 A32 1.91913 -0.00032 0.00000 -0.00118 -0.00115 1.91799 A33 1.90837 0.00016 0.00000 0.00510 0.00513 1.91349 A34 1.87292 0.00017 0.00000 -0.00151 -0.00164 1.87128 A35 1.92890 0.00006 0.00000 0.00176 0.00175 1.93065 A36 1.91691 0.00027 0.00000 0.00165 0.00169 1.91860 A37 1.91678 -0.00034 0.00000 -0.00591 -0.00589 1.91089 A38 1.85047 -0.00018 0.00000 -0.00594 -0.00612 1.84436 A39 1.88094 0.00011 0.00000 0.00405 0.00414 1.88509 A40 1.92672 0.00005 0.00000 -0.00335 -0.00325 1.92347 A41 1.96939 -0.00011 0.00000 0.00036 0.00005 1.96944 A42 1.83923 0.00002 0.00000 -0.00022 -0.00027 1.83896 A43 1.90521 -0.00008 0.00000 -0.00027 -0.00018 1.90503 A44 1.93676 0.00002 0.00000 -0.00042 -0.00033 1.93643 A45 1.96712 0.00022 0.00000 0.00233 0.00202 1.96914 A46 1.91865 0.00004 0.00000 0.00372 0.00382 1.92247 A47 1.89129 -0.00006 0.00000 -0.00466 -0.00457 1.88673 A48 1.93741 -0.00010 0.00000 -0.00080 -0.00072 1.93668 A49 1.90787 -0.00019 0.00000 -0.00272 -0.00263 1.90524 A50 1.83630 0.00008 0.00000 0.00192 0.00187 1.83817 D1 -1.15872 -0.00001 0.00000 0.00425 0.00426 -1.15446 D2 -2.98749 -0.00006 0.00000 -0.00030 -0.00033 -2.98781 D3 0.58796 -0.00009 0.00000 -0.00532 -0.00539 0.58258 D4 1.73730 0.00001 0.00000 0.00104 0.00107 1.73837 D5 -0.09146 -0.00004 0.00000 -0.00351 -0.00352 -0.09498 D6 -2.79920 -0.00008 0.00000 -0.00853 -0.00858 -2.80778 D7 0.01506 0.00001 0.00000 -0.01201 -0.01202 0.00304 D8 2.90410 0.00006 0.00000 -0.00877 -0.00876 2.89534 D9 -2.88216 -0.00001 0.00000 -0.00861 -0.00862 -2.89078 D10 0.00688 0.00004 0.00000 -0.00536 -0.00537 0.00151 D11 -3.05964 0.00000 0.00000 0.01406 0.01406 -3.04558 D12 0.97720 -0.00009 0.00000 0.01239 0.01243 0.98963 D13 -1.02128 0.00019 0.00000 0.01475 0.01476 -1.00652 D14 -0.94488 0.00000 0.00000 0.01357 0.01358 -0.93130 D15 3.09196 -0.00008 0.00000 0.01191 0.01195 3.10391 D16 1.09348 0.00019 0.00000 0.01426 0.01428 1.10776 D17 1.10428 0.00008 0.00000 0.01083 0.01090 1.11518 D18 -1.14207 -0.00001 0.00000 0.00917 0.00928 -1.13279 D19 -3.14055 0.00027 0.00000 0.01152 0.01161 -3.12894 D20 1.50717 0.00004 0.00000 0.03865 0.03864 1.54581 D21 -2.77587 0.00015 0.00000 0.03888 0.03891 -2.73696 D22 -0.59758 0.00013 0.00000 0.03601 0.03601 -0.56157 D23 -3.00178 -0.00010 0.00000 0.03112 0.03108 -2.97070 D24 -1.00164 0.00000 0.00000 0.03135 0.03135 -0.97029 D25 1.17665 -0.00001 0.00000 0.02848 0.02846 1.20510 D26 -1.21293 0.00002 0.00000 0.03357 0.03355 -1.17938 D27 0.78721 0.00012 0.00000 0.03381 0.03382 0.82104 D28 2.96550 0.00011 0.00000 0.03094 0.03092 2.99643 D29 1.14310 0.00015 0.00000 0.00774 0.00772 1.15082 D30 -1.74526 0.00009 0.00000 0.00473 0.00469 -1.74057 D31 2.98440 0.00003 0.00000 0.00149 0.00151 2.98591 D32 0.09604 -0.00002 0.00000 -0.00152 -0.00151 0.09452 D33 -0.57944 0.00010 0.00000 -0.00024 -0.00018 -0.57961 D34 2.81539 0.00005 0.00000 -0.00325 -0.00320 2.81219 D35 -1.01478 -0.00008 0.00000 0.01105 0.01100 -1.00378 D36 3.02401 -0.00006 0.00000 0.00916 0.00918 3.03320 D37 0.98675 0.00002 0.00000 0.00685 0.00684 0.99359 D38 -3.12962 -0.00002 0.00000 0.01222 0.01216 -3.11746 D39 0.90918 0.00000 0.00000 0.01034 0.01034 0.91952 D40 -1.12808 0.00009 0.00000 0.00803 0.00799 -1.12009 D41 1.11225 -0.00011 0.00000 0.00832 0.00820 1.12044 D42 -1.13214 -0.00009 0.00000 0.00644 0.00638 -1.12577 D43 3.11378 0.00000 0.00000 0.00413 0.00403 3.11782 D44 0.50875 -0.00006 0.00000 0.03093 0.03093 0.53969 D45 2.68007 0.00000 0.00000 0.03439 0.03437 2.71443 D46 -1.60498 0.00008 0.00000 0.03608 0.03610 -1.56889 D47 -1.24974 -0.00011 0.00000 0.02886 0.02889 -1.22085 D48 0.92158 -0.00006 0.00000 0.03232 0.03232 0.95389 D49 2.91971 0.00003 0.00000 0.03401 0.03405 2.95376 D50 -3.04242 -0.00002 0.00000 0.02885 0.02886 -3.01356 D51 -0.87111 0.00004 0.00000 0.03231 0.03229 -0.83882 D52 1.12702 0.00012 0.00000 0.03400 0.03402 1.16105 D53 0.02240 -0.00001 0.00000 -0.01421 -0.01421 0.00819 D54 1.79426 -0.00008 0.00000 -0.01672 -0.01675 1.77750 D55 -1.91182 0.00024 0.00000 0.00234 0.00234 -1.90948 D56 -1.75110 -0.00009 0.00000 -0.01688 -0.01685 -1.76795 D57 0.02076 -0.00017 0.00000 -0.01939 -0.01939 0.00137 D58 2.59786 0.00015 0.00000 -0.00033 -0.00029 2.59757 D59 1.93204 0.00008 0.00000 -0.00847 -0.00842 1.92362 D60 -2.57929 0.00000 0.00000 -0.01098 -0.01096 -2.59026 D61 -0.00219 0.00032 0.00000 0.00809 0.00814 0.00594 D62 2.15152 -0.00013 0.00000 0.01634 0.01630 2.16782 D63 -2.48226 0.00001 0.00000 0.01846 0.01849 -2.46376 D64 0.18291 -0.00015 0.00000 0.01155 0.01157 0.19448 D65 -2.16219 0.00003 0.00000 -0.01371 -0.01364 -2.17582 D66 -0.18041 -0.00018 0.00000 -0.02315 -0.02312 -0.20353 D67 2.46503 0.00011 0.00000 -0.00671 -0.00666 2.45837 D68 1.79151 0.00028 0.00000 -0.02574 -0.02577 1.76574 D69 -2.37091 0.00026 0.00000 -0.02104 -0.02102 -2.39194 D70 -0.29278 0.00004 0.00000 -0.02616 -0.02618 -0.31897 D71 0.29205 0.00016 0.00000 0.03038 0.03038 0.32243 D72 -1.79366 0.00030 0.00000 0.03176 0.03178 -1.76189 D73 2.36476 0.00027 0.00000 0.03234 0.03232 2.39708 D74 0.05951 0.00000 0.00000 -0.04503 -0.04504 0.01447 D75 -2.10147 -0.00014 0.00000 -0.05105 -0.05102 -2.15248 D76 2.16378 -0.00007 0.00000 -0.05130 -0.05132 2.11246 D77 -2.03132 -0.00001 0.00000 -0.05019 -0.05017 -2.08149 D78 2.09089 -0.00015 0.00000 -0.05620 -0.05615 2.03474 D79 0.07295 -0.00008 0.00000 -0.05645 -0.05645 0.01649 D80 2.23231 0.00000 0.00000 -0.04952 -0.04955 2.18276 D81 0.07134 -0.00014 0.00000 -0.05553 -0.05553 0.01581 D82 -1.94660 -0.00007 0.00000 -0.05578 -0.05583 -2.00244 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.094347 0.001800 NO RMS Displacement 0.018692 0.001200 NO Predicted change in Energy=-6.540759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785538 -0.704353 1.529483 2 6 0 1.105079 -1.365638 0.357697 3 6 0 1.113428 1.367236 0.358323 4 6 0 0.791798 0.707032 1.529913 5 1 0 0.317276 -1.242265 2.349892 6 1 0 0.329474 1.248257 2.351517 7 6 0 -0.715860 -0.688300 -0.869528 8 1 0 -0.387615 -1.338732 -1.668717 9 6 0 -0.719301 0.695344 -0.863368 10 1 0 -0.395428 1.354566 -1.657107 11 1 0 0.979243 2.446642 0.306875 12 1 0 0.963627 -2.443989 0.304287 13 8 0 -1.779010 -1.145493 -0.093003 14 6 0 -2.581967 -0.005056 0.170267 15 1 0 -3.460455 -0.001134 -0.499530 16 1 0 -2.896271 -0.010828 1.217478 17 8 0 -1.778885 1.141091 -0.077374 18 6 0 2.117164 -0.780474 -0.605531 19 1 0 3.113345 -1.137346 -0.309775 20 1 0 1.953539 -1.178648 -1.615905 21 6 0 2.113950 0.776830 -0.613480 22 1 0 1.932717 1.164276 -1.625158 23 1 0 3.113292 1.140957 -0.337882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382926 0.000000 3 C 2.402209 2.732887 0.000000 4 C 1.411399 2.401707 1.382729 0.000000 5 H 1.087055 2.145855 3.377825 2.167324 0.000000 6 H 2.167123 3.377770 2.145126 1.087061 2.490552 7 C 2.830142 2.297974 3.013161 3.158687 3.426209 8 H 3.465141 2.516985 3.699227 3.975852 4.081102 9 C 3.154272 3.011148 2.302794 2.830434 3.892796 10 H 3.973435 3.702765 2.517690 3.462067 4.827786 11 H 3.385419 3.814694 1.088930 2.134760 4.268506 12 H 2.135218 1.088900 3.814551 3.385354 2.458945 13 O 3.066589 2.927382 3.857939 3.560163 3.220483 14 C 3.698185 3.934542 3.946453 3.706481 3.832370 15 H 4.758137 4.841572 4.850644 4.764641 4.891918 16 H 3.759527 4.311095 4.326071 3.770251 3.622938 17 O 3.544562 3.845807 2.933675 3.062711 3.995735 18 C 2.517400 1.514774 2.559133 2.920512 3.491041 19 H 2.998172 2.128559 3.273981 3.489378 3.860419 20 H 3.388606 2.156376 3.329398 3.847285 4.290565 21 C 2.924187 2.559526 1.514605 2.519344 4.010780 22 H 3.841817 3.319211 2.155603 3.386037 4.919564 23 H 3.508655 3.286299 2.129639 3.011027 4.552096 6 7 8 9 10 6 H 0.000000 7 C 3.901040 0.000000 8 H 4.834151 1.081438 0.000000 9 C 3.426534 1.383662 2.212705 0.000000 10 H 4.075028 2.212750 2.693334 1.081429 0.000000 11 H 2.457415 3.753020 4.483337 2.705839 2.634307 12 H 4.269191 2.698325 2.634424 3.748477 4.485880 13 O 4.018883 1.393666 2.110971 2.259453 3.257456 14 C 3.847744 2.242845 3.158439 2.242429 3.157344 15 H 4.904387 2.853402 3.549439 2.851559 3.545744 16 H 3.643730 3.093340 4.048062 3.093186 4.047438 17 O 3.218102 2.259249 3.258455 1.392550 2.110707 18 C 4.006959 2.846790 2.777757 3.207811 3.460828 19 H 4.530289 3.895866 3.760850 4.284202 4.509591 20 H 4.926246 2.814820 2.347215 3.349960 3.454926 21 C 3.492537 3.196872 3.441940 2.845417 2.778474 22 H 4.288518 3.319334 3.413339 2.798825 2.336127 23 H 3.872212 4.276825 4.491806 3.894031 3.754611 11 12 13 14 15 11 H 0.000000 12 H 4.890656 0.000000 13 O 4.546569 3.060390 0.000000 14 C 4.325702 4.305530 1.419383 0.000000 15 H 5.133499 5.117242 2.074146 1.104710 0.000000 16 H 4.678457 4.653279 2.062304 1.093376 1.807350 17 O 3.075611 4.529883 2.286638 1.421239 2.076191 18 C 3.541416 2.219392 3.946656 4.825450 5.632801 19 H 4.216588 2.589532 4.897161 5.826585 6.673967 20 H 4.217708 2.503628 4.031408 5.013835 5.651917 21 C 2.218758 3.541075 4.372798 4.824650 5.629583 22 H 2.507255 4.204934 4.632434 4.997326 5.631299 23 H 2.583542 4.229099 5.405778 5.831598 6.674178 16 17 18 19 20 16 H 0.000000 17 O 2.062064 0.000000 18 C 5.389828 4.376136 0.000000 19 H 6.302144 5.401777 1.098728 0.000000 20 H 5.736944 4.656099 1.098259 1.747235 0.000000 21 C 5.392136 3.946425 1.557327 2.180617 2.203288 22 H 5.725432 4.021463 2.203569 2.901995 2.343035 23 H 6.313525 4.899109 2.180780 2.278476 2.891182 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.098739 1.746820 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 -0.811030 0.696482 1.470258 2 6 0 -1.097290 1.365240 0.294119 3 6 0 -1.109530 -1.367572 0.278122 4 6 0 -0.819303 -0.714869 1.462051 5 1 0 -0.364742 1.228755 2.306441 6 1 0 -0.380514 -1.261710 2.292792 7 6 0 0.755744 0.692343 -0.886627 8 1 0 0.450523 1.348042 -1.690621 9 6 0 0.757051 -0.691317 -0.888675 10 1 0 0.454192 -1.345286 -1.694957 11 1 0 -0.975514 -2.446863 0.223909 12 1 0 -0.952892 2.443666 0.251086 13 8 0 1.797787 1.143218 -0.078442 14 6 0 2.591582 -0.000037 0.199956 15 1 0 3.488150 -0.001361 -0.445451 16 1 0 2.876978 -0.001002 1.255427 17 8 0 1.793988 -1.143416 -0.076538 18 6 0 -2.083334 0.787429 -0.700059 19 1 0 -3.086763 1.144109 -0.429664 20 1 0 -1.891423 1.191354 -1.703147 21 6 0 -2.082113 -0.769803 -0.717258 22 1 0 -1.873679 -1.151503 -1.725877 23 1 0 -3.089171 -1.133983 -0.471424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552132 0.9988268 0.9270246 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1804185688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000513 -0.000017 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490579782 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000056374 -0.000006087 -0.000026698 2 6 -0.000079958 0.000102349 -0.000017197 3 6 -0.000026336 -0.000042254 -0.000010645 4 6 -0.000012194 -0.000026997 0.000059432 5 1 -0.000014966 0.000008955 -0.000008650 6 1 -0.000006472 -0.000000573 -0.000003277 7 6 -0.000105135 0.000075180 0.000126027 8 1 -0.000074770 0.000032389 -0.000057348 9 6 0.000383571 -0.000023201 -0.000087301 10 1 0.000047904 0.000013296 0.000011710 11 1 0.000005851 0.000003929 -0.000013589 12 1 0.000054265 -0.000006193 0.000026855 13 8 0.000242417 -0.000417411 -0.000069807 14 6 0.000102726 0.000564110 0.000136849 15 1 0.000051652 0.000104569 0.000004733 16 1 0.000029535 -0.000074237 0.000031112 17 8 -0.000565911 -0.000276503 -0.000118921 18 6 -0.000018073 -0.000149641 0.000038261 19 1 -0.000018809 -0.000073071 -0.000043585 20 1 -0.000020831 -0.000017456 0.000019083 21 6 -0.000006630 0.000124508 0.000004678 22 1 0.000009003 0.000042198 0.000015498 23 1 -0.000033213 0.000042140 -0.000017220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565911 RMS 0.000137461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387553 RMS 0.000056894 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00049 0.00246 0.00326 0.00515 Eigenvalues --- 0.01345 0.01459 0.01498 0.01620 0.02278 Eigenvalues --- 0.02397 0.02529 0.02890 0.03182 0.03536 Eigenvalues --- 0.03626 0.04080 0.04362 0.04644 0.05171 Eigenvalues --- 0.05189 0.05482 0.06928 0.07201 0.07478 Eigenvalues --- 0.07505 0.07957 0.08525 0.09083 0.09504 Eigenvalues --- 0.09622 0.10341 0.10659 0.10973 0.11810 Eigenvalues --- 0.11868 0.12636 0.14568 0.18595 0.18978 Eigenvalues --- 0.23070 0.25507 0.25751 0.25892 0.28658 Eigenvalues --- 0.29147 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31982 0.32786 0.34007 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38065 0.38793 0.39373 Eigenvalues --- 0.41536 0.41579 0.43846 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57213 0.56003 -0.17092 0.16798 0.15443 D63 R13 D33 D54 D3 1 -0.15108 -0.12107 0.11827 -0.11651 -0.11510 RFO step: Lambda0=7.728700721D-08 Lambda=-1.35819144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00838566 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00005710 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61335 -0.00002 0.00000 -0.00030 -0.00029 2.61306 R2 2.66716 -0.00001 0.00000 0.00000 0.00000 2.66716 R3 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R4 4.34254 -0.00003 0.00000 0.00520 0.00520 4.34774 R5 2.05772 0.00000 0.00000 0.00007 0.00007 2.05779 R6 2.86251 -0.00007 0.00000 -0.00028 -0.00028 2.86223 R7 2.61298 0.00005 0.00000 0.00001 0.00001 2.61299 R8 4.35165 -0.00005 0.00000 -0.00327 -0.00327 4.34838 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86219 -0.00005 0.00000 0.00013 0.00013 2.86232 R11 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R12 2.04362 0.00000 0.00000 0.00001 0.00001 2.04363 R13 2.61474 -0.00002 0.00000 -0.00040 -0.00041 2.61433 R14 2.63365 -0.00005 0.00000 -0.00165 -0.00165 2.63200 R15 2.04360 0.00001 0.00000 -0.00006 -0.00006 2.04354 R16 2.63154 0.00019 0.00000 0.00117 0.00116 2.63270 R17 2.68224 0.00033 0.00000 0.00313 0.00314 2.68538 R18 2.08760 -0.00004 0.00000 -0.00021 -0.00021 2.08739 R19 2.06618 0.00002 0.00000 0.00020 0.00020 2.06638 R20 2.68575 -0.00039 0.00000 -0.00279 -0.00278 2.68297 R21 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R22 2.07541 -0.00001 0.00000 0.00015 0.00015 2.07556 R23 2.94292 0.00017 0.00000 0.00060 0.00060 2.94352 R24 2.07565 0.00000 0.00000 -0.00015 -0.00015 2.07550 R25 2.07632 -0.00002 0.00000 -0.00002 -0.00002 2.07629 A1 2.06850 0.00001 0.00000 0.00052 0.00051 2.06901 A2 2.09716 0.00000 0.00000 -0.00060 -0.00060 2.09657 A3 2.09037 -0.00001 0.00000 -0.00026 -0.00025 2.09012 A4 1.69962 0.00002 0.00000 -0.00172 -0.00172 1.69791 A5 2.07726 0.00000 0.00000 -0.00051 -0.00051 2.07675 A6 2.10420 0.00003 0.00000 0.00228 0.00227 2.10646 A7 1.73429 0.00001 0.00000 0.00258 0.00259 1.73688 A8 1.64685 -0.00002 0.00000 -0.00295 -0.00296 1.64389 A9 2.02435 -0.00003 0.00000 -0.00086 -0.00084 2.02351 A10 1.69621 0.00001 0.00000 0.00226 0.00226 1.69847 A11 2.07677 0.00000 0.00000 0.00031 0.00032 2.07708 A12 2.10736 0.00002 0.00000 -0.00146 -0.00148 2.10588 A13 1.73765 0.00001 0.00000 -0.00171 -0.00170 1.73595 A14 1.64247 -0.00003 0.00000 0.00163 0.00162 1.64408 A15 2.02360 -0.00002 0.00000 0.00020 0.00022 2.02381 A16 2.06944 -0.00001 0.00000 -0.00050 -0.00051 2.06892 A17 2.09003 0.00000 0.00000 0.00024 0.00024 2.09028 A18 2.09624 0.00001 0.00000 0.00051 0.00051 2.09676 A19 1.54766 0.00005 0.00000 -0.00149 -0.00149 1.54618 A20 1.86956 -0.00001 0.00000 -0.00105 -0.00108 1.86849 A21 1.78261 -0.00006 0.00000 0.00162 0.00164 1.78425 A22 2.22117 -0.00004 0.00000 -0.00067 -0.00067 2.22051 A23 2.03309 -0.00003 0.00000 0.00016 0.00016 2.03325 A24 1.90040 0.00008 0.00000 0.00112 0.00111 1.90151 A25 1.86727 0.00003 0.00000 0.00106 0.00103 1.86830 A26 1.54397 0.00000 0.00000 0.00206 0.00206 1.54604 A27 1.78517 0.00002 0.00000 -0.00106 -0.00104 1.78413 A28 2.22127 0.00002 0.00000 0.00022 0.00022 2.22149 A29 1.90127 -0.00006 0.00000 -0.00015 -0.00016 1.90111 A30 2.03424 0.00002 0.00000 -0.00134 -0.00133 2.03291 A31 1.84556 -0.00011 0.00000 0.00020 0.00017 1.84573 A32 1.91799 0.00003 0.00000 0.00026 0.00026 1.91825 A33 1.91349 -0.00005 0.00000 -0.00216 -0.00215 1.91134 A34 1.87128 0.00006 0.00000 0.00095 0.00093 1.87220 A35 1.93065 0.00003 0.00000 -0.00024 -0.00024 1.93040 A36 1.91860 -0.00013 0.00000 -0.00082 -0.00081 1.91779 A37 1.91089 0.00006 0.00000 0.00204 0.00205 1.91294 A38 1.84436 0.00007 0.00000 0.00225 0.00220 1.84656 A39 1.88509 -0.00001 0.00000 0.00106 0.00107 1.88616 A40 1.92347 -0.00002 0.00000 -0.00089 -0.00087 1.92259 A41 1.96944 -0.00002 0.00000 -0.00029 -0.00034 1.96910 A42 1.83896 -0.00002 0.00000 -0.00077 -0.00077 1.83819 A43 1.90503 0.00004 0.00000 0.00067 0.00068 1.90571 A44 1.93643 0.00003 0.00000 0.00024 0.00025 1.93668 A45 1.96914 -0.00003 0.00000 0.00017 0.00013 1.96926 A46 1.92247 -0.00002 0.00000 0.00029 0.00031 1.92278 A47 1.88673 -0.00001 0.00000 -0.00093 -0.00091 1.88581 A48 1.93668 0.00004 0.00000 -0.00006 -0.00005 1.93664 A49 1.90524 0.00004 0.00000 0.00037 0.00039 1.90562 A50 1.83817 -0.00002 0.00000 0.00012 0.00012 1.83829 D1 -1.15446 0.00002 0.00000 0.00234 0.00235 -1.15211 D2 -2.98781 -0.00001 0.00000 0.00050 0.00050 -2.98731 D3 0.58258 0.00001 0.00000 -0.00170 -0.00170 0.58087 D4 1.73837 0.00000 0.00000 0.00080 0.00081 1.73918 D5 -0.09498 -0.00003 0.00000 -0.00104 -0.00105 -0.09603 D6 -2.80778 0.00000 0.00000 -0.00324 -0.00325 -2.81103 D7 0.00304 -0.00001 0.00000 -0.00435 -0.00435 -0.00131 D8 2.89534 -0.00002 0.00000 -0.00321 -0.00321 2.89212 D9 -2.89078 0.00001 0.00000 -0.00276 -0.00276 -2.89355 D10 0.00151 0.00000 0.00000 -0.00162 -0.00163 -0.00011 D11 -3.04558 -0.00002 0.00000 0.00798 0.00798 -3.03760 D12 0.98963 0.00002 0.00000 0.00949 0.00948 0.99911 D13 -1.00652 -0.00004 0.00000 0.00793 0.00794 -0.99858 D14 -0.93130 -0.00001 0.00000 0.00763 0.00763 -0.92367 D15 3.10391 0.00002 0.00000 0.00913 0.00913 3.11305 D16 1.10776 -0.00003 0.00000 0.00758 0.00759 1.11535 D17 1.11518 -0.00004 0.00000 0.00653 0.00653 1.12172 D18 -1.13279 -0.00001 0.00000 0.00803 0.00804 -1.12476 D19 -3.12894 -0.00007 0.00000 0.00648 0.00649 -3.12245 D20 1.54581 0.00003 0.00000 0.01494 0.01495 1.56076 D21 -2.73696 -0.00001 0.00000 0.01415 0.01416 -2.72280 D22 -0.56157 0.00000 0.00000 0.01357 0.01357 -0.54800 D23 -2.97070 0.00005 0.00000 0.01154 0.01153 -2.95917 D24 -0.97029 0.00001 0.00000 0.01075 0.01074 -0.95954 D25 1.20510 0.00002 0.00000 0.01016 0.01015 1.21525 D26 -1.17938 0.00004 0.00000 0.01276 0.01276 -1.16662 D27 0.82104 0.00000 0.00000 0.01197 0.01197 0.83301 D28 2.99643 0.00001 0.00000 0.01138 0.01138 3.00781 D29 1.15082 -0.00002 0.00000 0.00212 0.00210 1.15292 D30 -1.74057 -0.00001 0.00000 0.00101 0.00100 -1.73957 D31 2.98591 0.00000 0.00000 0.00157 0.00157 2.98748 D32 0.09452 0.00000 0.00000 0.00047 0.00047 0.09499 D33 -0.57961 0.00000 0.00000 -0.00089 -0.00088 -0.58050 D34 2.81219 0.00001 0.00000 -0.00199 -0.00199 2.81020 D35 -1.00378 0.00003 0.00000 0.00967 0.00968 -0.99410 D36 3.03320 0.00000 0.00000 0.00846 0.00846 3.04165 D37 0.99359 -0.00002 0.00000 0.00944 0.00943 1.00302 D38 -3.11746 0.00003 0.00000 0.00915 0.00916 -3.10830 D39 0.91952 0.00000 0.00000 0.00794 0.00794 0.92745 D40 -1.12009 -0.00003 0.00000 0.00892 0.00891 -1.11118 D41 1.12044 0.00005 0.00000 0.00886 0.00885 1.12930 D42 -1.12577 0.00002 0.00000 0.00764 0.00764 -1.11813 D43 3.11782 0.00000 0.00000 0.00863 0.00861 3.12642 D44 0.53969 0.00000 0.00000 0.01272 0.01273 0.55241 D45 2.71443 0.00001 0.00000 0.01300 0.01299 2.72742 D46 -1.56889 -0.00003 0.00000 0.01279 0.01279 -1.55610 D47 -1.22085 0.00000 0.00000 0.00933 0.00934 -1.21151 D48 0.95389 0.00001 0.00000 0.00960 0.00961 0.96350 D49 2.95376 -0.00003 0.00000 0.00939 0.00940 2.96316 D50 -3.01356 0.00001 0.00000 0.01038 0.01038 -3.00318 D51 -0.83882 0.00002 0.00000 0.01065 0.01065 -0.82817 D52 1.16105 -0.00001 0.00000 0.01044 0.01045 1.17149 D53 0.00819 -0.00002 0.00000 -0.01103 -0.01103 -0.00284 D54 1.77750 0.00001 0.00000 -0.00729 -0.00730 1.77021 D55 -1.90948 -0.00003 0.00000 -0.01025 -0.01025 -1.91973 D56 -1.76795 -0.00005 0.00000 -0.00783 -0.00782 -1.77577 D57 0.00137 -0.00002 0.00000 -0.00409 -0.00409 -0.00272 D58 2.59757 -0.00006 0.00000 -0.00704 -0.00704 2.59053 D59 1.92362 -0.00006 0.00000 -0.00917 -0.00916 1.91446 D60 -2.59026 -0.00003 0.00000 -0.00543 -0.00542 -2.59568 D61 0.00594 -0.00007 0.00000 -0.00838 -0.00837 -0.00243 D62 2.16782 -0.00004 0.00000 -0.00050 -0.00052 2.16730 D63 -2.46376 -0.00002 0.00000 -0.00134 -0.00133 -2.46509 D64 0.19448 -0.00002 0.00000 -0.00050 -0.00049 0.19399 D65 -2.17582 0.00006 0.00000 0.01252 0.01255 -2.16327 D66 -0.20353 0.00007 0.00000 0.01316 0.01316 -0.19037 D67 2.45837 0.00004 0.00000 0.01106 0.01106 2.46944 D68 1.76574 -0.00005 0.00000 0.00839 0.00838 1.77413 D69 -2.39194 -0.00003 0.00000 0.00686 0.00686 -2.38508 D70 -0.31897 0.00005 0.00000 0.00866 0.00866 -0.31030 D71 0.32243 -0.00008 0.00000 -0.01350 -0.01350 0.30893 D72 -1.76189 -0.00008 0.00000 -0.01391 -0.01391 -1.77579 D73 2.39708 -0.00008 0.00000 -0.01441 -0.01441 2.38267 D74 0.01447 0.00000 0.00000 -0.01760 -0.01760 -0.00313 D75 -2.15248 0.00001 0.00000 -0.01807 -0.01806 -2.17054 D76 2.11246 -0.00001 0.00000 -0.01840 -0.01840 2.09405 D77 -2.08149 0.00000 0.00000 -0.01921 -0.01921 -2.10070 D78 2.03474 0.00001 0.00000 -0.01968 -0.01967 2.01507 D79 0.01649 -0.00001 0.00000 -0.02001 -0.02001 -0.00352 D80 2.18276 -0.00002 0.00000 -0.01881 -0.01881 2.16395 D81 0.01581 0.00000 0.00000 -0.01928 -0.01928 -0.00347 D82 -2.00244 -0.00002 0.00000 -0.01961 -0.01962 -2.02205 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.035026 0.001800 NO RMS Displacement 0.008390 0.001200 NO Predicted change in Energy=-6.811995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787285 -0.706230 1.529422 2 6 0 1.109313 -1.366534 0.357949 3 6 0 1.107656 1.366273 0.358541 4 6 0 0.785633 0.705170 1.529521 5 1 0 0.321439 -1.246330 2.349771 6 1 0 0.318466 1.244222 2.349833 7 6 0 -0.717247 -0.692900 -0.868115 8 1 0 -0.391414 -1.348710 -1.663894 9 6 0 -0.716508 0.690542 -0.870565 10 1 0 -0.388069 1.343999 -1.667145 11 1 0 0.969258 2.445087 0.306005 12 1 0 0.973080 -2.445657 0.305814 13 8 0 -1.779064 -1.143215 -0.087323 14 6 0 -2.579782 0.001701 0.172256 15 1 0 -3.464285 -0.000045 -0.489401 16 1 0 -2.884756 0.003639 1.222345 17 8 0 -1.780161 1.144347 -0.093644 18 6 0 2.115124 -0.778230 -0.609692 19 1 0 3.112951 -1.140243 -0.326016 20 1 0 1.941073 -1.169703 -1.621027 21 6 0 2.115881 0.779414 -0.607539 22 1 0 1.945718 1.173795 -1.618373 23 1 0 3.113089 1.139581 -0.319347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401847 2.732808 0.000000 4 C 1.411401 2.401939 1.382733 0.000000 5 H 1.087057 2.145355 3.377696 2.167173 0.000000 6 H 2.167286 3.377734 2.145451 1.087076 2.490554 7 C 2.830544 2.300725 3.012499 3.156249 3.426360 8 H 3.464013 2.518005 3.702512 3.975144 4.077762 9 C 3.157896 3.012380 2.301063 2.831441 3.898637 10 H 3.975291 3.700020 2.518152 3.464730 4.832061 11 H 3.385360 3.814548 1.088923 2.134952 4.268865 12 H 2.134794 1.088937 3.814669 3.385308 2.457800 13 O 3.064469 2.931017 3.850907 3.550829 3.219033 14 C 3.698677 3.939032 3.936237 3.696358 3.836175 15 H 4.759222 4.847999 4.846491 4.757644 4.893447 16 H 3.752612 4.310120 4.306075 3.749435 3.621214 17 O 3.556791 3.854546 2.931418 3.067710 4.012771 18 C 2.518759 1.514624 2.559563 2.923055 3.492112 19 H 3.006616 2.129221 3.282141 3.502139 3.868285 20 H 3.386940 2.155670 3.323319 3.843975 4.289093 21 C 2.922141 2.559383 1.514672 2.518352 4.008659 22 H 3.845137 3.325462 2.155826 3.387424 4.923561 23 H 3.497760 3.279400 2.129009 3.004009 4.539831 6 7 8 9 10 6 H 0.000000 7 C 3.896194 0.000000 8 H 4.830862 1.081442 0.000000 9 C 3.427637 1.383444 2.212150 0.000000 10 H 4.079860 2.212637 2.692714 1.081396 0.000000 11 H 2.458219 3.750976 4.486071 2.702694 2.635916 12 H 4.268693 2.703233 2.635315 3.751576 4.484059 13 O 4.004899 1.392795 2.110302 2.259460 3.258365 14 C 3.832172 2.243632 3.159749 2.243606 3.160501 15 H 4.890670 2.858267 3.555400 2.858754 3.557617 16 H 3.615370 3.090839 4.046724 3.090859 4.047118 17 O 3.222544 2.259440 3.257244 1.393163 2.110376 18 C 4.009623 2.845416 2.778404 3.200545 3.447904 19 H 4.544776 3.894149 3.756854 4.279376 4.497469 20 H 4.922155 2.803726 2.339739 3.329631 3.427204 21 C 3.491819 3.203470 3.454176 2.845964 2.776920 22 H 4.289472 3.337487 3.439084 2.807169 2.340494 23 H 3.865926 4.281425 4.503437 3.895034 3.757187 11 12 13 14 15 11 H 0.000000 12 H 4.890746 0.000000 13 O 4.536948 3.070050 0.000000 14 C 4.310883 4.316275 1.421044 0.000000 15 H 5.125197 5.128703 2.075686 1.104599 0.000000 16 H 4.653362 4.660684 2.062295 1.093480 1.807192 17 O 3.067728 4.541809 2.287571 1.419766 2.074254 18 C 3.541368 2.218722 3.945984 4.823058 5.634701 19 H 4.224862 2.585026 4.897836 5.827480 6.677333 20 H 4.210057 2.505551 4.023974 5.002618 5.645048 21 C 2.218958 3.541369 4.374669 4.823087 5.635580 22 H 2.504573 4.212951 4.646144 5.006028 5.649833 23 H 2.586778 4.221895 5.403532 5.826253 6.677538 16 17 18 19 20 16 H 0.000000 17 O 2.062322 0.000000 18 C 5.382051 4.374455 0.000000 19 H 6.299077 5.405173 1.098718 0.000000 20 H 5.722772 4.640615 1.098337 1.746773 0.000000 21 C 5.381140 3.946696 1.557646 2.181396 2.203809 22 H 5.724720 4.025897 2.203756 2.896100 2.343504 23 H 6.296135 4.898455 2.181337 2.279834 2.898411 21 22 23 21 C 0.000000 22 H 1.098306 0.000000 23 H 1.098726 1.746824 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 -0.815164 0.709373 1.464860 2 6 0 -1.104481 1.366793 0.283274 3 6 0 -1.101714 -1.366004 0.290309 4 6 0 -0.812933 -0.702023 1.468309 5 1 0 -0.372731 1.251604 2.296684 6 1 0 -0.368733 -1.238939 2.302660 7 6 0 0.756025 0.691179 -0.889501 8 1 0 0.452369 1.344979 -1.695638 9 6 0 0.755926 -0.692265 -0.888732 10 1 0 0.450227 -1.347732 -1.692678 11 1 0 -0.961452 -2.444871 0.244201 12 1 0 -0.967285 2.445857 0.232454 13 8 0 1.795340 1.143820 -0.080293 14 6 0 2.588935 -0.000106 0.204320 15 1 0 3.491646 0.000522 -0.432272 16 1 0 2.864338 0.000547 1.262551 17 8 0 1.797558 -1.143751 -0.081225 18 6 0 -2.082515 0.775757 -0.710815 19 1 0 -3.088054 1.137952 -0.456084 20 1 0 -1.880329 1.164957 -1.717784 21 6 0 -2.082689 -0.781879 -0.705038 22 1 0 -1.884080 -1.178531 -1.709776 23 1 0 -3.087438 -1.141850 -0.444084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540199 0.9990759 0.9273757 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1714535143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003636 -0.000046 -0.000890 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585026 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017848 -0.000019645 -0.000005070 2 6 0.000032994 -0.000011459 0.000026885 3 6 -0.000012447 -0.000013147 -0.000038249 4 6 0.000022859 0.000025557 0.000002435 5 1 0.000009955 -0.000008559 0.000006094 6 1 0.000002589 -0.000002481 -0.000001599 7 6 0.000163963 -0.000033188 -0.000075985 8 1 0.000049843 -0.000020007 0.000028328 9 6 -0.000098131 -0.000011212 0.000076215 10 1 -0.000045148 -0.000021552 -0.000026965 11 1 0.000008971 -0.000000927 0.000006472 12 1 -0.000017087 0.000002973 -0.000015291 13 8 -0.000313606 0.000262347 -0.000070832 14 6 -0.000014156 -0.000433070 0.000075688 15 1 0.000008287 -0.000069002 0.000010147 16 1 -0.000001691 0.000048265 0.000014574 17 8 0.000232933 0.000277774 -0.000029369 18 6 -0.000013225 0.000007333 -0.000001466 19 1 0.000000033 0.000005441 0.000002777 20 1 0.000001513 -0.000003120 0.000001320 21 6 0.000000162 0.000018304 0.000013785 22 1 -0.000001557 -0.000004351 0.000000533 23 1 0.000000792 0.000003724 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433070 RMS 0.000090813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289002 RMS 0.000036706 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00014 0.00219 0.00347 0.00515 Eigenvalues --- 0.01345 0.01459 0.01499 0.01620 0.02279 Eigenvalues --- 0.02412 0.02533 0.02888 0.03180 0.03541 Eigenvalues --- 0.03629 0.04080 0.04362 0.04648 0.05164 Eigenvalues --- 0.05190 0.05480 0.06841 0.07203 0.07473 Eigenvalues --- 0.07505 0.07959 0.08525 0.09070 0.09531 Eigenvalues --- 0.09621 0.10359 0.10659 0.10981 0.11810 Eigenvalues --- 0.11868 0.12644 0.14569 0.18598 0.18964 Eigenvalues --- 0.23089 0.25504 0.25780 0.25893 0.28657 Eigenvalues --- 0.29190 0.29885 0.30415 0.31510 0.31909 Eigenvalues --- 0.31985 0.32789 0.34008 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38067 0.38793 0.39376 Eigenvalues --- 0.41543 0.41583 0.43846 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57179 0.55982 -0.17302 0.16751 0.15361 D63 R13 D33 D54 D3 1 -0.14828 -0.12094 0.11818 -0.11754 -0.11497 RFO step: Lambda0=5.110262907D-11 Lambda=-3.09455883D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210500 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00013 -0.00013 2.61293 R2 2.66716 0.00002 0.00000 0.00007 0.00007 2.66723 R3 2.05424 0.00001 0.00000 0.00005 0.00005 2.05429 R4 4.34774 0.00001 0.00000 0.00345 0.00345 4.35119 R5 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R6 2.86223 0.00000 0.00000 -0.00001 -0.00001 2.86221 R7 2.61299 0.00000 0.00000 0.00017 0.00017 2.61316 R8 4.34838 0.00001 0.00000 -0.00282 -0.00282 4.34556 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86232 -0.00002 0.00000 -0.00005 -0.00005 2.86227 R11 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 R12 2.04363 0.00001 0.00000 -0.00013 -0.00013 2.04350 R13 2.61433 0.00001 0.00000 -0.00010 -0.00010 2.61423 R14 2.63200 0.00010 0.00000 0.00002 0.00002 2.63202 R15 2.04354 -0.00001 0.00000 0.00007 0.00007 2.04361 R16 2.63270 -0.00003 0.00000 -0.00037 -0.00037 2.63232 R17 2.68538 -0.00025 0.00000 -0.00151 -0.00151 2.68387 R18 2.08739 -0.00001 0.00000 -0.00011 -0.00011 2.08728 R19 2.06638 0.00001 0.00000 0.00015 0.00015 2.06653 R20 2.68297 0.00029 0.00000 0.00190 0.00190 2.68487 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.07556 0.00000 0.00000 0.00003 0.00003 2.07558 R23 2.94352 0.00000 0.00000 0.00003 0.00004 2.94356 R24 2.07550 0.00000 0.00000 -0.00003 -0.00003 2.07547 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 A1 2.06901 0.00000 0.00000 0.00013 0.00013 2.06914 A2 2.09657 0.00000 0.00000 -0.00006 -0.00006 2.09651 A3 2.09012 0.00001 0.00000 0.00013 0.00013 2.09025 A4 1.69791 0.00000 0.00000 -0.00024 -0.00024 1.69767 A5 2.07675 0.00000 0.00000 0.00024 0.00024 2.07700 A6 2.10646 0.00000 0.00000 0.00034 0.00034 2.10680 A7 1.73688 0.00000 0.00000 -0.00011 -0.00011 1.73677 A8 1.64389 -0.00001 0.00000 -0.00125 -0.00125 1.64264 A9 2.02351 0.00001 0.00000 0.00007 0.00007 2.02358 A10 1.69847 0.00000 0.00000 0.00079 0.00079 1.69926 A11 2.07708 0.00000 0.00000 -0.00021 -0.00021 2.07687 A12 2.10588 0.00000 0.00000 -0.00054 -0.00054 2.10534 A13 1.73595 0.00000 0.00000 -0.00016 -0.00016 1.73579 A14 1.64408 0.00001 0.00000 0.00114 0.00114 1.64522 A15 2.02381 0.00000 0.00000 0.00001 0.00001 2.02383 A16 2.06892 0.00000 0.00000 -0.00018 -0.00018 2.06874 A17 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A18 2.09676 0.00000 0.00000 0.00010 0.00010 2.09686 A19 1.54618 -0.00002 0.00000 -0.00159 -0.00159 1.54458 A20 1.86849 0.00001 0.00000 -0.00075 -0.00075 1.86773 A21 1.78425 0.00004 0.00000 0.00136 0.00136 1.78561 A22 2.22051 0.00002 0.00000 0.00108 0.00108 2.22158 A23 2.03325 0.00002 0.00000 -0.00034 -0.00033 2.03291 A24 1.90151 -0.00005 0.00000 -0.00009 -0.00009 1.90142 A25 1.86830 -0.00001 0.00000 0.00073 0.00073 1.86903 A26 1.54604 0.00001 0.00000 0.00129 0.00130 1.54733 A27 1.78413 -0.00002 0.00000 -0.00031 -0.00030 1.78382 A28 2.22149 -0.00003 0.00000 -0.00118 -0.00118 2.22031 A29 1.90111 0.00004 0.00000 0.00051 0.00050 1.90162 A30 2.03291 -0.00001 0.00000 -0.00034 -0.00034 2.03256 A31 1.84573 0.00009 0.00000 0.00155 0.00154 1.84726 A32 1.91825 -0.00006 0.00000 -0.00034 -0.00034 1.91791 A33 1.91134 0.00005 0.00000 0.00107 0.00107 1.91241 A34 1.87220 -0.00002 0.00000 0.00032 0.00031 1.87252 A35 1.93040 0.00000 0.00000 -0.00034 -0.00034 1.93006 A36 1.91779 0.00005 0.00000 0.00026 0.00026 1.91806 A37 1.91294 -0.00002 0.00000 -0.00095 -0.00094 1.91199 A38 1.84656 -0.00005 0.00000 0.00033 0.00032 1.84688 A39 1.88616 0.00000 0.00000 0.00018 0.00018 1.88634 A40 1.92259 0.00000 0.00000 -0.00012 -0.00012 1.92247 A41 1.96910 0.00000 0.00000 0.00008 0.00008 1.96918 A42 1.83819 0.00000 0.00000 -0.00014 -0.00014 1.83805 A43 1.90571 0.00000 0.00000 -0.00006 -0.00006 1.90565 A44 1.93668 0.00000 0.00000 0.00005 0.00005 1.93673 A45 1.96926 0.00000 0.00000 -0.00010 -0.00010 1.96916 A46 1.92278 0.00000 0.00000 0.00022 0.00022 1.92301 A47 1.88581 0.00000 0.00000 -0.00020 -0.00020 1.88561 A48 1.93664 0.00000 0.00000 -0.00004 -0.00004 1.93660 A49 1.90562 0.00000 0.00000 -0.00003 -0.00003 1.90560 A50 1.83829 0.00000 0.00000 0.00015 0.00015 1.83844 D1 -1.15211 0.00000 0.00000 0.00043 0.00043 -1.15168 D2 -2.98731 0.00001 0.00000 0.00063 0.00063 -2.98668 D3 0.58087 0.00000 0.00000 -0.00112 -0.00112 0.57975 D4 1.73918 0.00001 0.00000 0.00138 0.00138 1.74056 D5 -0.09603 0.00001 0.00000 0.00158 0.00158 -0.09444 D6 -2.81103 0.00000 0.00000 -0.00017 -0.00017 -2.81120 D7 -0.00131 0.00001 0.00000 0.00068 0.00068 -0.00063 D8 2.89212 0.00000 0.00000 0.00018 0.00018 2.89231 D9 -2.89355 0.00000 0.00000 -0.00023 -0.00023 -2.89378 D10 -0.00011 0.00000 0.00000 -0.00074 -0.00074 -0.00085 D11 -3.03760 0.00000 0.00000 -0.00004 -0.00004 -3.03764 D12 0.99911 -0.00001 0.00000 -0.00044 -0.00044 0.99867 D13 -0.99858 0.00002 0.00000 -0.00064 -0.00064 -0.99922 D14 -0.92367 0.00000 0.00000 0.00012 0.00012 -0.92355 D15 3.11305 -0.00001 0.00000 -0.00027 -0.00028 3.11277 D16 1.11535 0.00002 0.00000 -0.00048 -0.00048 1.11487 D17 1.12172 0.00001 0.00000 -0.00011 -0.00011 1.12161 D18 -1.12476 -0.00001 0.00000 -0.00050 -0.00050 -1.12526 D19 -3.12245 0.00003 0.00000 -0.00071 -0.00071 -3.12315 D20 1.56076 0.00000 0.00000 0.00254 0.00254 1.56330 D21 -2.72280 0.00000 0.00000 0.00241 0.00241 -2.72039 D22 -0.54800 0.00000 0.00000 0.00244 0.00244 -0.54556 D23 -2.95917 0.00000 0.00000 0.00155 0.00155 -2.95762 D24 -0.95954 0.00000 0.00000 0.00142 0.00142 -0.95812 D25 1.21525 0.00000 0.00000 0.00145 0.00145 1.21671 D26 -1.16662 -0.00001 0.00000 0.00080 0.00080 -1.16582 D27 0.83301 -0.00001 0.00000 0.00067 0.00067 0.83368 D28 3.00781 -0.00001 0.00000 0.00070 0.00070 3.00851 D29 1.15292 0.00000 0.00000 0.00012 0.00012 1.15304 D30 -1.73957 0.00000 0.00000 0.00064 0.00064 -1.73893 D31 2.98748 0.00000 0.00000 0.00035 0.00035 2.98783 D32 0.09499 0.00001 0.00000 0.00087 0.00087 0.09586 D33 -0.58050 -0.00001 0.00000 -0.00161 -0.00161 -0.58210 D34 2.81020 -0.00001 0.00000 -0.00108 -0.00108 2.80912 D35 -0.99410 -0.00001 0.00000 -0.00025 -0.00025 -0.99435 D36 3.04165 0.00001 0.00000 0.00037 0.00037 3.04203 D37 1.00302 0.00002 0.00000 0.00045 0.00045 1.00347 D38 -3.10830 -0.00002 0.00000 -0.00020 -0.00020 -3.10851 D39 0.92745 0.00001 0.00000 0.00042 0.00042 0.92787 D40 -1.11118 0.00002 0.00000 0.00050 0.00050 -1.11068 D41 1.12930 -0.00002 0.00000 -0.00044 -0.00044 1.12885 D42 -1.11813 0.00001 0.00000 0.00018 0.00018 -1.11795 D43 3.12642 0.00002 0.00000 0.00026 0.00026 3.12668 D44 0.55241 0.00001 0.00000 0.00291 0.00291 0.55533 D45 2.72742 0.00000 0.00000 0.00296 0.00296 2.73038 D46 -1.55610 0.00000 0.00000 0.00314 0.00314 -1.55296 D47 -1.21151 0.00000 0.00000 0.00137 0.00137 -1.21014 D48 0.96350 0.00000 0.00000 0.00142 0.00142 0.96492 D49 2.96316 0.00000 0.00000 0.00161 0.00161 2.96477 D50 -3.00318 0.00000 0.00000 0.00096 0.00096 -3.00221 D51 -0.82817 -0.00001 0.00000 0.00101 0.00101 -0.82716 D52 1.17149 -0.00001 0.00000 0.00120 0.00120 1.17269 D53 -0.00284 0.00002 0.00000 0.00032 0.00032 -0.00252 D54 1.77021 0.00002 0.00000 0.00211 0.00211 1.77231 D55 -1.91973 0.00002 0.00000 0.00010 0.00010 -1.91964 D56 -1.77577 0.00002 0.00000 0.00258 0.00258 -1.77318 D57 -0.00272 0.00002 0.00000 0.00437 0.00437 0.00165 D58 2.59053 0.00003 0.00000 0.00236 0.00236 2.59289 D59 1.91446 0.00004 0.00000 0.00148 0.00148 1.91594 D60 -2.59568 0.00004 0.00000 0.00327 0.00327 -2.59241 D61 -0.00243 0.00005 0.00000 0.00126 0.00126 -0.00117 D62 2.16730 -0.00002 0.00000 -0.00534 -0.00534 2.16196 D63 -2.46509 -0.00002 0.00000 -0.00655 -0.00656 -2.47165 D64 0.19399 -0.00003 0.00000 -0.00509 -0.00510 0.18889 D65 -2.16327 0.00001 0.00000 0.00256 0.00256 -2.16071 D66 -0.19037 0.00000 0.00000 0.00343 0.00343 -0.18695 D67 2.46944 0.00000 0.00000 0.00132 0.00132 2.47076 D68 1.77413 0.00005 0.00000 0.00758 0.00758 1.78170 D69 -2.38508 0.00004 0.00000 0.00762 0.00763 -2.37745 D70 -0.31030 0.00004 0.00000 0.00726 0.00726 -0.30304 D71 0.30893 -0.00002 0.00000 -0.00665 -0.00665 0.30228 D72 -1.77579 0.00004 0.00000 -0.00658 -0.00658 -1.78237 D73 2.38267 0.00002 0.00000 -0.00571 -0.00571 2.37696 D74 -0.00313 0.00000 0.00000 -0.00312 -0.00312 -0.00625 D75 -2.17054 0.00000 0.00000 -0.00331 -0.00331 -2.17386 D76 2.09405 0.00000 0.00000 -0.00346 -0.00346 2.09059 D77 -2.10070 0.00000 0.00000 -0.00336 -0.00336 -2.10405 D78 2.01507 0.00000 0.00000 -0.00355 -0.00355 2.01152 D79 -0.00352 0.00000 0.00000 -0.00370 -0.00370 -0.00721 D80 2.16395 0.00000 0.00000 -0.00318 -0.00318 2.16077 D81 -0.00347 0.00000 0.00000 -0.00337 -0.00337 -0.00684 D82 -2.02205 0.00000 0.00000 -0.00352 -0.00352 -2.02557 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012346 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy=-1.546782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786499 -0.706094 1.529379 2 6 0 1.109713 -1.366773 0.358525 3 6 0 1.106109 1.366022 0.357643 4 6 0 0.784207 0.705341 1.529004 5 1 0 0.321025 -1.246269 2.349927 6 1 0 0.316289 1.244416 2.348863 7 6 0 -0.717295 -0.692866 -0.870145 8 1 0 -0.389476 -1.349277 -1.664517 9 6 0 -0.715988 0.690526 -0.871869 10 1 0 -0.387909 1.343270 -1.669232 11 1 0 0.967512 2.444798 0.304871 12 1 0 0.973499 -2.445890 0.306331 13 8 0 -1.780973 -1.143037 -0.091783 14 6 0 -2.578924 0.001527 0.173436 15 1 0 -3.467180 0.000650 -0.483080 16 1 0 -2.878223 0.003734 1.225239 17 8 0 -1.779771 1.144959 -0.095846 18 6 0 2.114900 -0.778202 -0.609592 19 1 0 3.112912 -1.140734 -0.327214 20 1 0 1.939760 -1.169062 -1.620990 21 6 0 2.116300 0.779460 -0.606520 22 1 0 1.948783 1.174462 -1.617538 23 1 0 3.112910 1.139012 -0.315519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382701 0.000000 3 C 2.401828 2.732797 0.000000 4 C 1.411437 2.402006 1.382825 0.000000 5 H 1.087085 2.145281 3.377812 2.167310 0.000000 6 H 2.167288 3.377761 2.145590 1.087068 2.490689 7 C 2.831834 2.302550 3.011857 3.156803 3.428298 8 H 3.463751 2.518049 3.701183 3.974615 4.078134 9 C 3.158165 3.013226 2.299572 2.831076 3.899556 10 H 3.976209 3.701216 2.518101 3.465475 4.833418 11 H 3.385308 3.814600 1.088923 2.134903 4.268978 12 H 2.134879 1.088932 3.814563 3.385413 2.457864 13 O 3.067735 2.934092 3.851312 3.552970 3.223507 14 C 3.696672 3.938597 3.933859 3.693720 3.834555 15 H 4.758494 4.850370 4.846239 4.755982 4.891956 16 H 3.745203 4.305010 4.299238 3.741379 3.614225 17 O 3.557175 3.855433 2.929646 3.067146 4.014115 18 C 2.518937 1.514617 2.559472 2.923223 3.492252 19 H 3.007997 2.129351 3.283307 3.503770 3.869476 20 H 3.386618 2.155585 3.322140 3.843326 4.288875 21 C 2.921867 2.559461 1.514646 2.518021 4.008387 22 H 3.845840 3.326671 2.155954 3.387778 4.924461 23 H 3.495748 3.278123 2.128833 3.002198 4.537487 6 7 8 9 10 6 H 0.000000 7 C 3.896583 0.000000 8 H 4.830379 1.081373 0.000000 9 C 3.427171 1.383393 2.212622 0.000000 10 H 4.080533 2.211986 2.692551 1.081433 0.000000 11 H 2.458233 3.750223 4.484965 2.701177 2.635833 12 H 4.268749 2.704806 2.635242 3.752283 4.484865 13 O 4.006892 1.392807 2.110045 2.259354 3.257406 14 C 3.828775 2.244305 3.161712 2.244529 3.161683 15 H 4.886869 2.862281 3.562352 2.862891 3.562512 16 H 3.606484 3.089578 4.046626 3.089466 4.046477 17 O 3.221795 2.259644 3.258045 1.392966 2.110011 18 C 4.009792 2.845434 2.776849 3.199980 3.447830 19 H 4.546583 3.894335 3.754809 4.279092 4.497447 20 H 4.921409 2.801870 2.336603 3.327499 3.425228 21 C 3.491491 3.204138 3.453953 2.846080 2.778183 22 H 4.289786 3.339683 3.440773 2.809132 2.343352 23 H 3.864082 4.281805 4.503120 3.895013 3.758989 11 12 13 14 15 11 H 0.000000 12 H 4.890693 0.000000 13 O 4.536966 3.072952 0.000000 14 C 4.308603 4.315926 1.420244 0.000000 15 H 5.124570 5.131116 2.074712 1.104541 0.000000 16 H 4.647100 4.656266 2.062423 1.093561 1.806996 17 O 3.065570 4.542735 2.288000 1.420773 2.075269 18 C 3.541253 2.218760 3.947031 4.822146 5.637573 19 H 4.225910 2.584937 4.899545 5.826869 6.680169 20 H 4.208824 2.505697 4.022811 5.000875 5.647838 21 C 2.218942 3.541493 4.376035 4.822721 5.638885 22 H 2.504457 4.214191 4.648635 5.008342 5.656632 23 H 2.587025 4.220818 5.404433 5.824940 6.679935 16 17 18 19 20 16 H 0.000000 17 O 2.062585 0.000000 18 C 5.376737 4.373893 0.000000 19 H 6.293934 5.405207 1.098724 0.000000 20 H 5.717467 4.638499 1.098350 1.746695 0.000000 21 C 5.376090 3.946359 1.557665 2.181373 2.203873 22 H 5.722933 4.027224 2.203735 2.894869 2.343545 23 H 6.289393 4.897614 2.181333 2.279776 2.899611 21 22 23 21 C 0.000000 22 H 1.098293 0.000000 23 H 1.098723 1.746913 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 -0.815220 0.708127 1.465756 2 6 0 -1.105360 1.366791 0.285145 3 6 0 -1.100410 -1.365999 0.288705 4 6 0 -0.812235 -0.703306 1.467687 5 1 0 -0.373507 1.249838 2.298338 6 1 0 -0.367537 -1.240842 2.301363 7 6 0 0.756142 0.691919 -0.890055 8 1 0 0.450706 1.346906 -1.694460 9 6 0 0.755554 -0.691474 -0.889619 10 1 0 0.450577 -1.345645 -1.694943 11 1 0 -0.959847 -2.444784 0.241604 12 1 0 -0.968240 2.445897 0.235129 13 8 0 1.797060 1.143877 -0.082505 14 6 0 2.587708 0.000154 0.207092 15 1 0 3.494256 0.000468 -0.423925 16 1 0 2.857006 -0.000241 1.266976 17 8 0 1.797082 -1.144123 -0.082968 18 6 0 -2.082352 0.776167 -0.710201 19 1 0 -3.088159 1.138614 -0.456865 20 1 0 -1.878740 1.165528 -1.716835 21 6 0 -2.083085 -0.781489 -0.704698 22 1 0 -1.886722 -1.177993 -1.709920 23 1 0 -3.087386 -1.141110 -0.441556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535026 0.9990540 0.9274227 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1484759329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 -0.000004 -0.000010 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586127 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000016505 -0.000001821 0.000013636 2 6 -0.000007909 0.000000870 -0.000019243 3 6 0.000023059 0.000003813 0.000034661 4 6 -0.000009229 0.000006582 -0.000015255 5 1 -0.000002260 0.000003367 -0.000002957 6 1 -0.000000397 0.000002435 0.000000448 7 6 -0.000035756 0.000014881 0.000044041 8 1 -0.000022495 0.000011899 -0.000013095 9 6 0.000026490 0.000010504 -0.000031643 10 1 0.000013199 0.000012646 0.000012912 11 1 0.000000030 -0.000000284 -0.000008111 12 1 0.000001529 0.000000358 0.000003008 13 8 0.000098125 -0.000139190 -0.000012545 14 6 0.000007865 0.000209251 0.000010080 15 1 0.000005376 0.000027380 0.000000117 16 1 0.000004626 -0.000017989 0.000002363 17 8 -0.000110554 -0.000129012 -0.000009239 18 6 0.000002331 -0.000005879 -0.000003336 19 1 -0.000002567 0.000003114 0.000007331 20 1 0.000009444 -0.000002413 -0.000002441 21 6 -0.000008671 -0.000010265 -0.000001616 22 1 -0.000010669 -0.000003219 0.000000185 23 1 0.000001932 0.000002972 -0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209251 RMS 0.000040558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130886 RMS 0.000016497 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 0.00002 0.00216 0.00346 0.00515 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02282 Eigenvalues --- 0.02432 0.02542 0.02885 0.03181 0.03545 Eigenvalues --- 0.03632 0.04080 0.04362 0.04663 0.05160 Eigenvalues --- 0.05193 0.05477 0.06802 0.07207 0.07472 Eigenvalues --- 0.07506 0.07960 0.08525 0.09071 0.09594 Eigenvalues --- 0.09701 0.10362 0.10660 0.11002 0.11810 Eigenvalues --- 0.11868 0.12657 0.14569 0.18605 0.18954 Eigenvalues --- 0.23193 0.25505 0.25810 0.25893 0.28655 Eigenvalues --- 0.29238 0.29885 0.30415 0.31511 0.31911 Eigenvalues --- 0.31992 0.32792 0.34011 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38080 0.38793 0.39386 Eigenvalues --- 0.41544 0.41594 0.43846 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57014 0.56140 -0.17226 0.16889 0.15452 D63 R13 D33 D54 D3 1 -0.15076 -0.12078 0.11738 -0.11682 -0.11504 RFO step: Lambda0=1.338056565D-09 Lambda=-2.26608968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02143726 RMS(Int)= 0.00028849 Iteration 2 RMS(Cart)= 0.00036998 RMS(Int)= 0.00007999 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61293 0.00001 0.00000 0.00054 0.00056 2.61348 R2 2.66723 0.00000 0.00000 -0.00017 -0.00013 2.66710 R3 2.05429 0.00000 0.00000 -0.00016 -0.00016 2.05414 R4 4.35119 0.00001 0.00000 -0.02750 -0.02750 4.32369 R5 2.05778 0.00000 0.00000 -0.00004 -0.00004 2.05774 R6 2.86221 0.00000 0.00000 0.00052 0.00051 2.86272 R7 2.61316 -0.00001 0.00000 -0.00073 -0.00072 2.61244 R8 4.34556 0.00001 0.00000 0.02418 0.02416 4.36973 R9 2.05777 0.00000 0.00000 0.00005 0.00005 2.05782 R10 2.86227 0.00000 0.00000 -0.00049 -0.00050 2.86177 R11 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04350 0.00000 0.00000 0.00050 0.00050 2.04400 R13 2.61423 0.00000 0.00000 0.00038 0.00033 2.61456 R14 2.63202 -0.00002 0.00000 0.00430 0.00431 2.63633 R15 2.04361 0.00000 0.00000 -0.00025 -0.00025 2.04336 R16 2.63232 0.00001 0.00000 -0.00211 -0.00214 2.63018 R17 2.68387 0.00013 0.00000 -0.00668 -0.00664 2.67723 R18 2.08728 0.00000 0.00000 0.00052 0.00052 2.08780 R19 2.06653 0.00000 0.00000 -0.00056 -0.00056 2.06597 R20 2.68487 -0.00013 0.00000 0.00529 0.00529 2.69016 R21 2.07629 0.00000 0.00000 0.00002 0.00002 2.07631 R22 2.07558 0.00000 0.00000 -0.00049 -0.00049 2.07510 R23 2.94356 0.00000 0.00000 -0.00008 -0.00010 2.94346 R24 2.07547 0.00000 0.00000 0.00047 0.00047 2.07594 R25 2.07629 0.00000 0.00000 -0.00003 -0.00003 2.07625 A1 2.06914 0.00000 0.00000 -0.00231 -0.00239 2.06675 A2 2.09651 0.00000 0.00000 0.00181 0.00184 2.09835 A3 2.09025 0.00000 0.00000 0.00030 0.00034 2.09059 A4 1.69767 0.00000 0.00000 0.00567 0.00574 1.70341 A5 2.07700 0.00000 0.00000 0.00035 0.00035 2.07735 A6 2.10680 0.00000 0.00000 -0.00621 -0.00639 2.10041 A7 1.73677 0.00000 0.00000 -0.00482 -0.00480 1.73196 A8 1.64264 0.00000 0.00000 0.01196 0.01192 1.65456 A9 2.02358 0.00000 0.00000 0.00048 0.00056 2.02414 A10 1.69926 0.00000 0.00000 -0.00725 -0.00719 1.69207 A11 2.07687 0.00000 0.00000 -0.00054 -0.00053 2.07634 A12 2.10534 0.00000 0.00000 0.00662 0.00642 2.11176 A13 1.73579 0.00000 0.00000 0.00524 0.00526 1.74106 A14 1.64522 0.00000 0.00000 -0.01113 -0.01118 1.63405 A15 2.02383 0.00000 0.00000 -0.00049 -0.00041 2.02342 A16 2.06874 0.00000 0.00000 0.00242 0.00235 2.07109 A17 2.09024 0.00000 0.00000 -0.00051 -0.00046 2.08978 A18 2.09686 0.00000 0.00000 -0.00188 -0.00184 2.09502 A19 1.54458 0.00001 0.00000 0.00954 0.00958 1.55416 A20 1.86773 0.00000 0.00000 0.00682 0.00670 1.87443 A21 1.78561 -0.00001 0.00000 -0.00735 -0.00722 1.77839 A22 2.22158 -0.00001 0.00000 -0.00172 -0.00179 2.21979 A23 2.03291 -0.00001 0.00000 -0.00038 -0.00035 2.03256 A24 1.90142 0.00002 0.00000 -0.00338 -0.00341 1.89800 A25 1.86903 0.00000 0.00000 -0.00664 -0.00673 1.86230 A26 1.54733 -0.00001 0.00000 -0.00926 -0.00922 1.53811 A27 1.78382 0.00001 0.00000 0.00325 0.00333 1.78715 A28 2.22031 0.00001 0.00000 0.00239 0.00231 2.22262 A29 1.90162 -0.00001 0.00000 0.00135 0.00129 1.90290 A30 2.03256 0.00000 0.00000 0.00371 0.00374 2.03630 A31 1.84726 -0.00004 0.00000 -0.00157 -0.00176 1.84550 A32 1.91791 0.00002 0.00000 0.00041 0.00045 1.91836 A33 1.91241 -0.00002 0.00000 0.00342 0.00345 1.91586 A34 1.87252 0.00001 0.00000 -0.00181 -0.00195 1.87056 A35 1.93006 0.00000 0.00000 0.00128 0.00127 1.93133 A36 1.91806 -0.00003 0.00000 -0.00006 -0.00002 1.91803 A37 1.91199 0.00001 0.00000 -0.00333 -0.00330 1.90869 A38 1.84688 0.00003 0.00000 -0.00602 -0.00628 1.84060 A39 1.88634 0.00000 0.00000 -0.00379 -0.00367 1.88267 A40 1.92247 0.00000 0.00000 0.00192 0.00206 1.92454 A41 1.96918 0.00000 0.00000 0.00088 0.00045 1.96963 A42 1.83805 0.00000 0.00000 0.00174 0.00167 1.83972 A43 1.90565 0.00000 0.00000 -0.00024 -0.00011 1.90555 A44 1.93673 0.00000 0.00000 -0.00057 -0.00046 1.93627 A45 1.96916 0.00000 0.00000 -0.00069 -0.00111 1.96805 A46 1.92301 0.00000 0.00000 -0.00227 -0.00213 1.92088 A47 1.88561 0.00000 0.00000 0.00384 0.00397 1.88958 A48 1.93660 0.00000 0.00000 0.00039 0.00050 1.93710 A49 1.90560 0.00000 0.00000 0.00051 0.00065 1.90625 A50 1.83844 0.00000 0.00000 -0.00171 -0.00178 1.83667 D1 -1.15168 0.00000 0.00000 -0.00724 -0.00721 -1.15889 D2 -2.98668 0.00000 0.00000 -0.00511 -0.00515 -2.99183 D3 0.57975 0.00000 0.00000 0.00906 0.00898 0.58873 D4 1.74056 0.00000 0.00000 -0.00811 -0.00806 1.73250 D5 -0.09444 0.00000 0.00000 -0.00599 -0.00600 -0.10045 D6 -2.81120 0.00000 0.00000 0.00819 0.00812 -2.80307 D7 -0.00063 0.00000 0.00000 0.00642 0.00642 0.00580 D8 2.89231 0.00000 0.00000 0.00634 0.00636 2.89867 D9 -2.89378 0.00000 0.00000 0.00707 0.00705 -2.88673 D10 -0.00085 0.00000 0.00000 0.00699 0.00699 0.00614 D11 -3.03764 -0.00001 0.00000 -0.01291 -0.01289 -3.05053 D12 0.99867 0.00000 0.00000 -0.01606 -0.01610 0.98257 D13 -0.99922 -0.00001 0.00000 -0.01169 -0.01166 -1.01089 D14 -0.92355 0.00000 0.00000 -0.01221 -0.01217 -0.93572 D15 3.11277 0.00001 0.00000 -0.01536 -0.01538 3.09739 D16 1.11487 -0.00001 0.00000 -0.01098 -0.01095 1.10393 D17 1.12161 -0.00001 0.00000 -0.00982 -0.00973 1.11188 D18 -1.12526 0.00000 0.00000 -0.01297 -0.01294 -1.13820 D19 -3.12315 -0.00001 0.00000 -0.00860 -0.00851 -3.13166 D20 1.56330 0.00000 0.00000 -0.04466 -0.04466 1.51863 D21 -2.72039 0.00000 0.00000 -0.04368 -0.04362 -2.76401 D22 -0.54556 0.00000 0.00000 -0.04231 -0.04231 -0.58787 D23 -2.95762 0.00000 0.00000 -0.03174 -0.03181 -2.98943 D24 -0.95812 0.00000 0.00000 -0.03076 -0.03077 -0.98889 D25 1.21671 0.00000 0.00000 -0.02939 -0.02945 1.18725 D26 -1.16582 0.00000 0.00000 -0.03092 -0.03096 -1.19678 D27 0.83368 0.00000 0.00000 -0.02995 -0.02992 0.80375 D28 3.00851 0.00000 0.00000 -0.02858 -0.02861 2.97990 D29 1.15304 0.00000 0.00000 -0.00640 -0.00643 1.14661 D30 -1.73893 0.00000 0.00000 -0.00652 -0.00657 -1.74550 D31 2.98783 0.00000 0.00000 -0.00479 -0.00475 2.98307 D32 0.09586 0.00000 0.00000 -0.00491 -0.00489 0.09097 D33 -0.58210 0.00000 0.00000 0.00978 0.00987 -0.57223 D34 2.80912 0.00000 0.00000 0.00967 0.00973 2.81885 D35 -0.99435 0.00000 0.00000 -0.01664 -0.01661 -1.01096 D36 3.04203 -0.00001 0.00000 -0.01428 -0.01429 3.02773 D37 1.00347 -0.00001 0.00000 -0.01623 -0.01628 0.98720 D38 -3.10851 0.00000 0.00000 -0.01542 -0.01540 -3.12390 D39 0.92787 -0.00001 0.00000 -0.01306 -0.01308 0.91479 D40 -1.11068 -0.00001 0.00000 -0.01501 -0.01506 -1.12574 D41 1.12885 0.00000 0.00000 -0.01329 -0.01332 1.11553 D42 -1.11795 -0.00001 0.00000 -0.01094 -0.01101 -1.12896 D43 3.12668 -0.00001 0.00000 -0.01288 -0.01299 3.11369 D44 0.55533 0.00000 0.00000 -0.04304 -0.04304 0.51228 D45 2.73038 0.00000 0.00000 -0.04477 -0.04483 2.68555 D46 -1.55296 0.00000 0.00000 -0.04587 -0.04587 -1.59883 D47 -1.21014 0.00000 0.00000 -0.02889 -0.02882 -1.23895 D48 0.96492 0.00000 0.00000 -0.03062 -0.03061 0.93432 D49 2.96477 0.00000 0.00000 -0.03172 -0.03165 2.93312 D50 -3.00221 0.00000 0.00000 -0.02897 -0.02893 -3.03114 D51 -0.82716 0.00000 0.00000 -0.03069 -0.03071 -0.85787 D52 1.17269 0.00000 0.00000 -0.03180 -0.03176 1.14093 D53 -0.00252 -0.00001 0.00000 0.01987 0.01987 0.01735 D54 1.77231 -0.00001 0.00000 0.00301 0.00297 1.77528 D55 -1.91964 -0.00001 0.00000 0.01868 0.01867 -1.90096 D56 -1.77318 -0.00001 0.00000 0.00216 0.00222 -1.77097 D57 0.00165 -0.00001 0.00000 -0.01470 -0.01469 -0.01303 D58 2.59289 -0.00001 0.00000 0.00098 0.00102 2.59391 D59 1.91594 -0.00001 0.00000 0.01315 0.01321 1.92915 D60 -2.59241 -0.00001 0.00000 -0.00371 -0.00370 -2.59610 D61 -0.00117 -0.00001 0.00000 0.01197 0.01201 0.01084 D62 2.16196 -0.00001 0.00000 0.01325 0.01319 2.17515 D63 -2.47165 0.00000 0.00000 0.02029 0.02034 -2.45131 D64 0.18889 0.00000 0.00000 0.01029 0.01031 0.19920 D65 -2.16071 0.00000 0.00000 -0.02266 -0.02253 -2.18325 D66 -0.18695 0.00000 0.00000 -0.02809 -0.02806 -0.21501 D67 2.47076 0.00000 0.00000 -0.01468 -0.01465 2.45611 D68 1.78170 -0.00002 0.00000 -0.02881 -0.02884 1.75287 D69 -2.37745 -0.00001 0.00000 -0.02475 -0.02473 -2.40218 D70 -0.30304 0.00000 0.00000 -0.02790 -0.02791 -0.33095 D71 0.30228 0.00000 0.00000 0.03459 0.03459 0.33687 D72 -1.78237 -0.00002 0.00000 0.03520 0.03522 -1.74715 D73 2.37696 -0.00001 0.00000 0.03580 0.03578 2.41274 D74 -0.00625 0.00001 0.00000 0.05472 0.05471 0.04847 D75 -2.17386 0.00000 0.00000 0.05792 0.05797 -2.11589 D76 2.09059 0.00000 0.00000 0.05948 0.05945 2.15005 D77 -2.10405 0.00001 0.00000 0.05911 0.05913 -2.04493 D78 2.01152 0.00000 0.00000 0.06231 0.06238 2.07391 D79 -0.00721 0.00001 0.00000 0.06387 0.06387 0.05665 D80 2.16077 0.00001 0.00000 0.05748 0.05742 2.21819 D81 -0.00684 0.00000 0.00000 0.06068 0.06068 0.05384 D82 -2.02557 0.00001 0.00000 0.06223 0.06216 -1.96341 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.108094 0.001800 NO RMS Displacement 0.021446 0.001200 NO Predicted change in Energy=-1.292044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782184 -0.704550 1.528826 2 6 0 1.097083 -1.363842 0.354581 3 6 0 1.123787 1.368663 0.362601 4 6 0 0.799938 0.706704 1.532255 5 1 0 0.308288 -1.240541 2.347184 6 1 0 0.344409 1.249660 2.356528 7 6 0 -0.712539 -0.683436 -0.869041 8 1 0 -0.387621 -1.328192 -1.674436 9 6 0 -0.723003 0.700044 -0.857776 10 1 0 -0.398399 1.364914 -1.646315 11 1 0 0.995124 2.448939 0.315055 12 1 0 0.950969 -2.441429 0.298199 13 8 0 -1.775147 -1.146203 -0.092522 14 6 0 -2.583458 -0.012150 0.167645 15 1 0 -3.454308 -0.006776 -0.512214 16 1 0 -2.908975 -0.021605 1.211280 17 8 0 -1.779681 1.139418 -0.065576 18 6 0 2.120663 -0.782293 -0.598818 19 1 0 3.113116 -1.131313 -0.281892 20 1 0 1.976112 -1.190993 -1.607717 21 6 0 2.109294 0.775102 -0.622189 22 1 0 1.904586 1.151945 -1.633565 23 1 0 3.112257 1.147909 -0.372720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382996 0.000000 3 C 2.403120 2.732647 0.000000 4 C 1.411370 2.400495 1.382446 0.000000 5 H 1.087002 2.146594 3.378098 2.167393 0.000000 6 H 2.166951 3.377085 2.144140 1.087076 2.490480 7 C 2.825669 2.287998 3.016645 3.160111 3.420022 8 H 3.466736 2.514464 3.702284 3.979192 4.082327 9 C 3.151879 3.007017 2.312359 2.834016 3.886026 10 H 3.969632 3.699482 2.520479 3.460139 4.820357 11 H 3.385717 3.814349 1.088950 2.134258 4.267734 12 H 2.135340 1.088908 3.814553 3.384738 2.460388 13 O 3.060027 2.914957 3.864648 3.564300 3.209636 14 C 3.695913 3.925353 3.960848 3.718371 3.823810 15 H 4.754008 4.827848 4.859638 4.773627 4.884204 16 H 3.767214 4.310920 4.349283 3.793349 3.623101 17 O 3.536310 3.836485 2.943810 3.065084 3.980607 18 C 2.514844 1.514888 2.558261 2.915974 3.489072 19 H 2.982292 2.126865 3.259245 3.467020 3.845911 20 H 3.391164 2.157124 3.340726 3.852800 4.292474 21 C 2.928729 2.560026 1.514381 2.522047 4.015422 22 H 3.834980 3.306655 2.154366 3.382440 4.911060 23 H 3.532240 3.301331 2.131535 3.028268 4.578734 6 7 8 9 10 6 H 0.000000 7 C 3.906187 0.000000 8 H 4.840441 1.081639 0.000000 9 C 3.431210 1.383566 2.212048 0.000000 10 H 4.072813 2.213274 2.693275 1.081302 0.000000 11 H 2.455466 3.758986 4.487402 2.717743 2.638937 12 H 4.269516 2.687052 2.631047 3.742635 4.482207 13 O 4.028713 1.395088 2.112060 2.258595 3.258131 14 C 3.867271 2.241803 3.153875 2.240536 3.156143 15 H 4.923268 2.846487 3.535741 2.842364 3.536424 16 H 3.675897 3.096786 4.048673 3.095197 4.048614 17 O 3.223430 2.259900 3.258122 1.391833 2.111285 18 C 4.002247 2.847776 2.783244 3.217269 3.471804 19 H 4.505111 3.896277 3.772678 4.289676 4.519241 20 H 4.933000 2.834096 2.368652 3.379890 3.488905 21 C 3.494679 3.186065 3.430110 2.843068 2.772226 22 H 4.285387 3.286710 3.377420 2.776740 2.312847 23 H 3.888461 4.269570 4.480479 3.891668 3.740835 11 12 13 14 15 11 H 0.000000 12 H 4.890597 0.000000 13 O 4.556925 3.043350 0.000000 14 C 4.345680 4.290759 1.416732 0.000000 15 H 5.149015 5.098113 2.072200 1.104815 0.000000 16 H 4.706250 4.646335 2.061598 1.093263 1.807771 17 O 3.091806 4.517881 2.285785 1.423573 2.077889 18 C 3.541591 2.219360 3.945390 4.827975 5.629318 19 H 4.202433 2.593798 4.891952 5.822848 6.666984 20 H 4.231844 2.499405 4.045957 5.033017 5.664976 21 C 2.218453 3.540467 4.365872 4.823435 5.619349 22 H 2.511261 4.189682 4.603991 4.974134 5.596231 23 H 2.578365 4.243188 5.406309 5.837714 6.668772 16 17 18 19 20 16 H 0.000000 17 O 2.062436 0.000000 18 C 5.399292 4.380640 0.000000 19 H 6.302903 5.398377 1.098735 0.000000 20 H 5.760060 4.681346 1.098093 1.747613 0.000000 21 C 5.401793 3.945461 1.557612 2.181256 2.203301 22 H 5.713206 4.004068 2.204238 2.915618 2.344172 23 H 6.334986 4.901578 2.181756 2.281031 2.878630 21 22 23 21 C 0.000000 22 H 1.098543 0.000000 23 H 1.098706 1.745914 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 -0.805193 0.693801 1.470764 2 6 0 -1.086094 1.364457 0.294332 3 6 0 -1.121774 -1.367904 0.277395 4 6 0 -0.827562 -0.717359 1.461198 5 1 0 -0.351891 1.220951 2.306350 6 1 0 -0.396243 -1.269097 2.292632 7 6 0 0.753775 0.688584 -0.885929 8 1 0 0.452834 1.341501 -1.694060 9 6 0 0.759490 -0.694970 -0.886654 10 1 0 0.454205 -1.351770 -1.689542 11 1 0 -0.995338 -2.448159 0.223765 12 1 0 -0.935050 2.441987 0.251477 13 8 0 1.796467 1.140850 -0.076906 14 6 0 2.593801 0.001777 0.194942 15 1 0 3.482701 -0.000631 -0.461157 16 1 0 2.890995 0.000948 1.247035 17 8 0 1.792935 -1.144922 -0.070117 18 6 0 -2.085369 0.794832 -0.691499 19 1 0 -3.084906 1.144476 -0.398424 20 1 0 -1.912267 1.211872 -1.692460 21 6 0 -2.078369 -0.762328 -0.728364 22 1 0 -1.847587 -1.130982 -1.737140 23 1 0 -3.088905 -1.133850 -0.509404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560458 0.9988936 0.9270508 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2306161241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004267 0.000152 0.001813 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490549865 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039586 0.000065383 0.000038431 2 6 0.000060532 -0.000082565 -0.000030916 3 6 -0.000063059 0.000011385 -0.000034961 4 6 0.000015040 0.000031841 0.000040918 5 1 0.000013726 0.000011011 -0.000000728 6 1 -0.000008280 0.000010093 0.000003866 7 6 -0.000365443 0.000038373 0.000254189 8 1 -0.000014033 0.000072536 -0.000017682 9 6 0.000561332 0.000293206 -0.000080247 10 1 -0.000011053 0.000082856 0.000029937 11 1 -0.000009409 0.000001312 -0.000050298 12 1 0.000017055 -0.000001238 0.000046166 13 8 0.000743716 -0.001331177 -0.000208059 14 6 0.000062627 0.001949407 0.000220079 15 1 0.000042521 0.000305790 0.000046207 16 1 0.000050118 -0.000189367 0.000036855 17 8 -0.001064030 -0.001207870 -0.000261838 18 6 0.000011977 0.000022257 -0.000018160 19 1 0.000015609 -0.000006153 -0.000074414 20 1 -0.000077513 0.000041786 -0.000013663 21 6 -0.000022549 -0.000074671 -0.000029534 22 1 0.000080660 0.000013388 -0.000006676 23 1 0.000000041 -0.000057584 0.000110529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949407 RMS 0.000375231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223159 RMS 0.000154827 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 0.00063 0.00154 0.00392 0.00513 Eigenvalues --- 0.01346 0.01456 0.01500 0.01621 0.02282 Eigenvalues --- 0.02441 0.02543 0.02881 0.03181 0.03557 Eigenvalues --- 0.03644 0.04080 0.04362 0.04668 0.05161 Eigenvalues --- 0.05194 0.05476 0.06806 0.07206 0.07470 Eigenvalues --- 0.07506 0.07959 0.08525 0.09073 0.09598 Eigenvalues --- 0.09807 0.10363 0.10661 0.11036 0.11810 Eigenvalues --- 0.11868 0.12652 0.14567 0.18596 0.18958 Eigenvalues --- 0.23207 0.25503 0.25743 0.25887 0.28651 Eigenvalues --- 0.29158 0.29884 0.30414 0.31510 0.31910 Eigenvalues --- 0.31973 0.32793 0.34014 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38069 0.38793 0.39379 Eigenvalues --- 0.41533 0.41586 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56897 0.56246 -0.17198 0.16889 0.15549 D63 R13 D33 D54 D3 1 -0.15319 -0.12075 0.11757 -0.11727 -0.11486 RFO step: Lambda0=6.915303079D-08 Lambda=-7.07659799D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01769200 RMS(Int)= 0.00020164 Iteration 2 RMS(Cart)= 0.00025950 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 0.00008 0.00000 -0.00037 -0.00036 2.61313 R2 2.66710 0.00002 0.00000 0.00010 0.00012 2.66723 R3 2.05414 -0.00001 0.00000 0.00013 0.00013 2.05427 R4 4.32369 0.00001 0.00000 0.02252 0.02252 4.34621 R5 2.05774 0.00000 0.00000 0.00003 0.00003 2.05776 R6 2.86272 0.00003 0.00000 -0.00044 -0.00044 2.86228 R7 2.61244 0.00003 0.00000 0.00054 0.00055 2.61300 R8 4.36973 -0.00004 0.00000 -0.01945 -0.01946 4.35027 R9 2.05782 0.00000 0.00000 -0.00004 -0.00004 2.05778 R10 2.86177 0.00002 0.00000 0.00044 0.00043 2.86220 R11 2.05428 0.00001 0.00000 0.00001 0.00001 2.05428 R12 2.04400 -0.00003 0.00000 -0.00041 -0.00041 2.04359 R13 2.61456 0.00012 0.00000 -0.00025 -0.00028 2.61428 R14 2.63633 -0.00006 0.00000 -0.00394 -0.00393 2.63240 R15 2.04336 0.00003 0.00000 0.00017 0.00017 2.04353 R16 2.63018 0.00010 0.00000 0.00181 0.00179 2.63197 R17 2.67723 0.00122 0.00000 0.00724 0.00727 2.68451 R18 2.08780 -0.00006 0.00000 -0.00051 -0.00051 2.08729 R19 2.06597 0.00002 0.00000 0.00054 0.00054 2.06651 R20 2.69016 -0.00119 0.00000 -0.00596 -0.00596 2.68420 R21 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R22 2.07510 0.00001 0.00000 0.00039 0.00039 2.07549 R23 2.94346 -0.00005 0.00000 0.00006 0.00005 2.94351 R24 2.07594 -0.00001 0.00000 -0.00038 -0.00038 2.07556 R25 2.07625 0.00001 0.00000 0.00004 0.00004 2.07629 A1 2.06675 -0.00001 0.00000 0.00207 0.00202 2.06878 A2 2.09835 0.00001 0.00000 -0.00156 -0.00153 2.09682 A3 2.09059 0.00000 0.00000 -0.00036 -0.00033 2.09027 A4 1.70341 -0.00001 0.00000 -0.00442 -0.00437 1.69904 A5 2.07735 0.00001 0.00000 -0.00039 -0.00038 2.07697 A6 2.10041 -0.00002 0.00000 0.00523 0.00511 2.10552 A7 1.73196 0.00000 0.00000 0.00381 0.00382 1.73578 A8 1.65456 0.00000 0.00000 -0.00965 -0.00968 1.64488 A9 2.02414 0.00000 0.00000 -0.00041 -0.00035 2.02379 A10 1.69207 0.00001 0.00000 0.00579 0.00583 1.69791 A11 2.07634 0.00000 0.00000 0.00062 0.00062 2.07695 A12 2.11176 -0.00002 0.00000 -0.00508 -0.00521 2.10656 A13 1.74106 0.00000 0.00000 -0.00441 -0.00439 1.73666 A14 1.63405 0.00000 0.00000 0.00909 0.00905 1.64310 A15 2.02342 0.00002 0.00000 0.00015 0.00021 2.02362 A16 2.07109 0.00001 0.00000 -0.00195 -0.00200 2.06909 A17 2.08978 0.00000 0.00000 0.00042 0.00044 2.09022 A18 2.09502 -0.00001 0.00000 0.00151 0.00153 2.09655 A19 1.55416 0.00003 0.00000 -0.00742 -0.00740 1.54676 A20 1.87443 -0.00002 0.00000 -0.00548 -0.00556 1.86887 A21 1.77839 -0.00006 0.00000 0.00574 0.00584 1.78423 A22 2.21979 -0.00009 0.00000 0.00084 0.00080 2.22059 A23 2.03256 -0.00003 0.00000 0.00005 0.00007 2.03263 A24 1.89800 0.00014 0.00000 0.00352 0.00349 1.90149 A25 1.86230 0.00001 0.00000 0.00566 0.00560 1.86790 A26 1.53811 0.00000 0.00000 0.00707 0.00709 1.54520 A27 1.78715 0.00009 0.00000 -0.00189 -0.00184 1.78531 A28 2.22262 0.00007 0.00000 -0.00131 -0.00137 2.22125 A29 1.90290 -0.00014 0.00000 -0.00137 -0.00142 1.90148 A30 2.03630 0.00003 0.00000 -0.00345 -0.00342 2.03288 A31 1.84550 -0.00037 0.00000 0.00155 0.00137 1.84688 A32 1.91836 0.00022 0.00000 -0.00037 -0.00034 1.91802 A33 1.91586 -0.00016 0.00000 -0.00373 -0.00370 1.91216 A34 1.87056 0.00006 0.00000 0.00205 0.00191 1.87247 A35 1.93133 0.00003 0.00000 -0.00119 -0.00120 1.93013 A36 1.91803 -0.00032 0.00000 -0.00016 -0.00012 1.91791 A37 1.90869 0.00017 0.00000 0.00353 0.00355 1.91224 A38 1.84060 0.00036 0.00000 0.00664 0.00642 1.84702 A39 1.88267 0.00000 0.00000 0.00294 0.00302 1.88568 A40 1.92454 0.00001 0.00000 -0.00169 -0.00160 1.92294 A41 1.96963 0.00001 0.00000 -0.00015 -0.00042 1.96921 A42 1.83972 0.00001 0.00000 -0.00127 -0.00131 1.83841 A43 1.90555 -0.00002 0.00000 -0.00007 0.00002 1.90556 A44 1.93627 -0.00002 0.00000 0.00027 0.00034 1.93661 A45 1.96805 0.00003 0.00000 0.00138 0.00110 1.96915 A46 1.92088 0.00000 0.00000 0.00162 0.00171 1.92258 A47 1.88958 -0.00001 0.00000 -0.00342 -0.00334 1.88623 A48 1.93710 -0.00002 0.00000 -0.00046 -0.00039 1.93671 A49 1.90625 -0.00003 0.00000 -0.00073 -0.00064 1.90561 A50 1.83667 0.00002 0.00000 0.00151 0.00147 1.83814 D1 -1.15889 -0.00001 0.00000 0.00597 0.00598 -1.15290 D2 -2.99183 -0.00001 0.00000 0.00428 0.00426 -2.98757 D3 0.58873 -0.00001 0.00000 -0.00693 -0.00699 0.58174 D4 1.73250 0.00000 0.00000 0.00663 0.00666 1.73916 D5 -0.10045 0.00000 0.00000 0.00495 0.00494 -0.09551 D6 -2.80307 -0.00001 0.00000 -0.00627 -0.00631 -2.80938 D7 0.00580 -0.00001 0.00000 -0.00522 -0.00522 0.00058 D8 2.89867 0.00000 0.00000 -0.00510 -0.00509 2.89358 D9 -2.88673 -0.00002 0.00000 -0.00570 -0.00572 -2.89245 D10 0.00614 -0.00001 0.00000 -0.00558 -0.00558 0.00055 D11 -3.05053 -0.00005 0.00000 0.00910 0.00912 -3.04141 D12 0.98257 0.00004 0.00000 0.01236 0.01233 0.99491 D13 -1.01089 -0.00008 0.00000 0.00797 0.00799 -1.00290 D14 -0.93572 -0.00004 0.00000 0.00847 0.00850 -0.92722 D15 3.09739 0.00005 0.00000 0.01173 0.01171 3.10910 D16 1.10393 -0.00007 0.00000 0.00734 0.00737 1.11129 D17 1.11188 -0.00003 0.00000 0.00655 0.00661 1.11849 D18 -1.13820 0.00006 0.00000 0.00981 0.00983 -1.12838 D19 -3.13166 -0.00006 0.00000 0.00541 0.00548 -3.12618 D20 1.51863 0.00002 0.00000 0.03570 0.03570 1.55433 D21 -2.76401 0.00004 0.00000 0.03493 0.03497 -2.72905 D22 -0.58787 0.00003 0.00000 0.03389 0.03388 -0.55399 D23 -2.98943 0.00001 0.00000 0.02565 0.02560 -2.96383 D24 -0.98889 0.00002 0.00000 0.02488 0.02488 -0.96402 D25 1.18725 0.00002 0.00000 0.02383 0.02379 1.21104 D26 -1.19678 0.00001 0.00000 0.02487 0.02484 -1.17195 D27 0.80375 0.00003 0.00000 0.02410 0.02411 0.82786 D28 2.97990 0.00002 0.00000 0.02305 0.02302 3.00292 D29 1.14661 0.00001 0.00000 0.00522 0.00519 1.15180 D30 -1.74550 0.00000 0.00000 0.00526 0.00522 -1.74028 D31 2.98307 0.00001 0.00000 0.00372 0.00374 2.98682 D32 0.09097 0.00000 0.00000 0.00376 0.00377 0.09474 D33 -0.57223 0.00001 0.00000 -0.00810 -0.00804 -0.58026 D34 2.81885 0.00000 0.00000 -0.00805 -0.00801 2.81084 D35 -1.01096 0.00003 0.00000 0.01281 0.01283 -0.99813 D36 3.02773 -0.00004 0.00000 0.01056 0.01055 3.03828 D37 0.98720 -0.00008 0.00000 0.01262 0.01258 0.99978 D38 -3.12390 0.00004 0.00000 0.01166 0.01168 -3.11222 D39 0.91479 -0.00004 0.00000 0.00941 0.00940 0.92419 D40 -1.12574 -0.00008 0.00000 0.01147 0.01143 -1.11432 D41 1.11553 0.00001 0.00000 0.01016 0.01015 1.12568 D42 -1.12896 -0.00006 0.00000 0.00791 0.00787 -1.12110 D43 3.11369 -0.00010 0.00000 0.00997 0.00989 3.12358 D44 0.51228 0.00002 0.00000 0.03477 0.03477 0.54705 D45 2.68555 0.00003 0.00000 0.03640 0.03636 2.72192 D46 -1.59883 0.00004 0.00000 0.03716 0.03716 -1.56166 D47 -1.23895 0.00002 0.00000 0.02317 0.02322 -1.21574 D48 0.93432 0.00002 0.00000 0.02481 0.02481 0.95913 D49 2.93312 0.00004 0.00000 0.02557 0.02561 2.95873 D50 -3.03114 0.00002 0.00000 0.02345 0.02347 -3.00767 D51 -0.85787 0.00002 0.00000 0.02508 0.02507 -0.83280 D52 1.14093 0.00004 0.00000 0.02584 0.02587 1.16680 D53 0.01735 -0.00005 0.00000 -0.01545 -0.01545 0.00190 D54 1.77528 -0.00001 0.00000 -0.00189 -0.00190 1.77338 D55 -1.90096 -0.00010 0.00000 -0.01537 -0.01537 -1.91633 D56 -1.77097 -0.00003 0.00000 -0.00123 -0.00120 -1.77217 D57 -0.01303 0.00001 0.00000 0.01233 0.01234 -0.00069 D58 2.59391 -0.00008 0.00000 -0.00115 -0.00112 2.59279 D59 1.92915 -0.00006 0.00000 -0.00985 -0.00980 1.91935 D60 -2.59610 -0.00003 0.00000 0.00372 0.00375 -2.59236 D61 0.01084 -0.00011 0.00000 -0.00976 -0.00971 0.00112 D62 2.17515 -0.00010 0.00000 -0.01379 -0.01382 2.16133 D63 -2.45131 -0.00010 0.00000 -0.01931 -0.01926 -2.47057 D64 0.19920 -0.00010 0.00000 -0.01161 -0.01160 0.18760 D65 -2.18325 0.00004 0.00000 0.02061 0.02070 -2.16254 D66 -0.21501 0.00004 0.00000 0.02556 0.02560 -0.18941 D67 2.45611 -0.00001 0.00000 0.01436 0.01441 2.47051 D68 1.75287 -0.00011 0.00000 0.02851 0.02847 1.78134 D69 -2.40218 -0.00004 0.00000 0.02435 0.02437 -2.37782 D70 -0.33095 0.00011 0.00000 0.02770 0.02769 -0.30327 D71 0.33687 -0.00010 0.00000 -0.03290 -0.03291 0.30397 D72 -1.74715 -0.00021 0.00000 -0.03357 -0.03356 -1.78071 D73 2.41274 -0.00015 0.00000 -0.03425 -0.03428 2.37846 D74 0.04847 -0.00003 0.00000 -0.04399 -0.04400 0.00447 D75 -2.11589 -0.00005 0.00000 -0.04680 -0.04677 -2.16265 D76 2.15005 -0.00004 0.00000 -0.04793 -0.04795 2.10210 D77 -2.04493 -0.00003 0.00000 -0.04755 -0.04754 -2.09247 D78 2.07391 -0.00005 0.00000 -0.05036 -0.05031 2.02359 D79 0.05665 -0.00005 0.00000 -0.05149 -0.05149 0.00516 D80 2.21819 -0.00002 0.00000 -0.04612 -0.04616 2.17204 D81 0.05384 -0.00004 0.00000 -0.04893 -0.04893 0.00491 D82 -1.96341 -0.00003 0.00000 -0.05006 -0.05011 -2.01352 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.088844 0.001800 NO RMS Displacement 0.017684 0.001200 NO Predicted change in Energy=-3.703993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784755 -0.705450 1.529128 2 6 0 1.106673 -1.366131 0.357793 3 6 0 1.109310 1.366654 0.358375 4 6 0 0.786502 0.705984 1.529391 5 1 0 0.317285 -1.244668 2.349153 6 1 0 0.320807 1.246013 2.349902 7 6 0 -0.716204 -0.690852 -0.871322 8 1 0 -0.388116 -1.344167 -1.668198 9 6 0 -0.717188 0.692563 -0.870038 10 1 0 -0.389653 1.348367 -1.665052 11 1 0 0.972789 2.445729 0.306152 12 1 0 0.968280 -2.444931 0.304988 13 8 0 -1.780067 -1.144636 -0.094957 14 6 0 -2.579161 -0.001138 0.173200 15 1 0 -3.466813 -0.000347 -0.484140 16 1 0 -2.879355 -0.002708 1.224736 17 8 0 -1.780650 1.143310 -0.091763 18 6 0 2.116075 -0.779272 -0.607027 19 1 0 3.112908 -1.139227 -0.317286 20 1 0 1.947419 -1.173704 -1.618088 21 6 0 2.115114 0.778366 -0.609261 22 1 0 1.941004 1.169798 -1.620606 23 1 0 3.112966 1.140423 -0.325706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382808 0.000000 3 C 2.402002 2.732786 0.000000 4 C 1.411435 2.401835 1.382739 0.000000 5 H 1.087072 2.145554 3.377796 2.167307 0.000000 6 H 2.167285 3.377777 2.145336 1.087079 2.490683 7 C 2.831123 2.299914 3.012971 3.157958 3.427284 8 H 3.465037 2.517840 3.701059 3.975855 4.080025 9 C 3.156940 3.012018 2.302062 2.831699 3.896946 10 H 3.974945 3.701269 2.518230 3.464168 4.830884 11 H 3.385404 3.814560 1.088930 2.134884 4.268790 12 H 2.134946 1.088922 3.814567 3.385332 2.458259 13 O 3.067384 2.930411 3.854943 3.556764 3.222199 14 C 3.694662 3.934801 3.938269 3.696885 3.830215 15 H 4.756705 4.846750 4.849682 4.758560 4.888280 16 H 3.743288 4.301039 4.305250 3.746140 3.609057 17 O 3.553380 3.851756 2.933321 3.067517 4.007723 18 C 2.518139 1.514653 2.559410 2.921991 3.491596 19 H 3.002949 2.128896 3.278775 3.496739 3.864780 20 H 3.387627 2.155919 3.325997 3.845462 4.289682 21 C 2.923059 2.559495 1.514611 2.518786 4.009622 22 H 3.843734 3.322816 2.155652 3.386809 4.921900 23 H 3.502603 3.282559 2.129269 3.007085 4.545257 6 7 8 9 10 6 H 0.000000 7 C 3.899118 0.000000 8 H 4.832880 1.081422 0.000000 9 C 3.428083 1.383416 2.212152 0.000000 10 H 4.078613 2.212478 2.692536 1.081391 0.000000 11 H 2.457909 3.751971 4.484801 2.704263 2.635545 12 H 4.268953 2.701478 2.635328 3.750380 4.484880 13 O 4.013254 1.393007 2.110078 2.259593 3.257839 14 C 3.834479 2.244403 3.161511 2.244217 3.161373 15 H 4.891960 2.862264 3.561771 2.861726 3.561249 16 H 3.614740 3.089696 4.046585 3.089732 4.046590 17 O 3.223104 2.259405 3.257582 1.392780 2.110013 18 C 4.008515 2.845958 2.777799 3.203569 3.453251 19 H 4.538622 3.894881 3.758210 4.281428 4.502503 20 H 4.924006 2.808148 2.342284 3.338062 3.438743 21 C 3.492116 3.200570 3.448574 2.845576 2.777311 22 H 4.289030 3.329294 3.427402 2.803050 2.337910 23 H 3.868614 4.279464 4.498117 3.894478 3.755720 11 12 13 14 15 11 H 0.000000 12 H 4.890662 0.000000 13 O 4.542007 3.066615 0.000000 14 C 4.315227 4.309737 1.420581 0.000000 15 H 5.130099 5.125305 2.075084 1.104546 0.000000 16 H 4.655927 4.649159 2.062528 1.093547 1.807033 17 O 3.071816 4.537565 2.287949 1.420418 2.074863 18 C 3.541417 2.218924 3.946598 4.822810 5.638303 19 H 4.221457 2.586797 4.898027 5.825417 6.679642 20 H 4.213419 2.504586 4.026776 5.007350 5.654777 21 C 2.218781 3.541289 4.374344 4.822458 5.637372 22 H 2.505561 4.209557 4.640106 5.002072 5.648475 23 H 2.585233 4.225188 5.405230 5.826868 6.679817 16 17 18 19 20 16 H 0.000000 17 O 2.062446 0.000000 18 C 5.377056 4.375647 0.000000 19 H 6.291004 5.404419 1.098723 0.000000 20 H 5.722816 4.647227 1.098301 1.746894 0.000000 21 C 5.377578 3.946893 1.557640 2.181286 2.203731 22 H 5.718969 4.023527 2.203830 2.898896 2.343512 23 H 6.294326 4.899206 2.181321 2.279665 2.895502 21 22 23 21 C 0.000000 22 H 1.098340 0.000000 23 H 1.098725 1.746747 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 -0.812804 0.703871 1.467467 2 6 0 -1.101101 1.366113 0.288282 3 6 0 -1.104760 -1.366670 0.285419 4 6 0 -0.815077 -0.707562 1.465939 5 1 0 -0.368599 1.241897 2.301095 6 1 0 -0.373059 -1.248781 2.298671 7 6 0 0.755680 0.691602 -0.889430 8 1 0 0.450583 1.346023 -1.694491 9 6 0 0.756117 -0.691813 -0.889824 10 1 0 0.451038 -1.346513 -1.694623 11 1 0 -0.967210 -2.445735 0.235761 12 1 0 -0.960868 2.444921 0.240758 13 8 0 1.797244 1.144008 -0.082622 14 6 0 2.587984 -0.000140 0.206697 15 1 0 3.493935 -0.000485 -0.425184 16 1 0 2.858211 0.000024 1.266331 17 8 0 1.796894 -1.143941 -0.082235 18 6 0 -2.082928 0.780841 -0.705522 19 1 0 -3.087450 1.140843 -0.443747 20 1 0 -1.885496 1.176440 -1.710901 21 6 0 -2.082478 -0.776794 -0.709649 22 1 0 -1.879876 -1.167059 -1.716127 23 1 0 -3.088109 -1.138794 -0.454977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536012 0.9990098 0.9273716 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1467620169 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003049 -0.000135 -0.001424 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586334 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001341 0.000002799 -0.000004229 2 6 0.000004054 0.000004054 0.000006466 3 6 -0.000010480 -0.000002164 -0.000006682 4 6 0.000003896 -0.000002849 0.000007400 5 1 -0.000001234 0.000001006 -0.000000899 6 1 -0.000001559 -0.000000839 -0.000001224 7 6 -0.000002009 -0.000012551 -0.000003863 8 1 -0.000003168 -0.000002918 -0.000000250 9 6 0.000023197 -0.000007551 0.000008531 10 1 -0.000001489 -0.000003984 -0.000003234 11 1 0.000000572 0.000000316 0.000000214 12 1 0.000005881 -0.000001128 0.000001634 13 8 -0.000026884 0.000051394 -0.000015143 14 6 0.000009767 -0.000076568 0.000013172 15 1 0.000002293 -0.000013585 0.000003728 16 1 0.000003648 0.000007205 0.000004678 17 8 0.000005428 0.000058088 -0.000000687 18 6 -0.000003525 -0.000007963 0.000000527 19 1 -0.000000244 -0.000006880 -0.000009857 20 1 -0.000008467 0.000000551 0.000001093 21 6 0.000000288 0.000008280 -0.000002567 22 1 0.000005302 0.000003976 -0.000000988 23 1 -0.000003924 0.000001312 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076568 RMS 0.000014810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048907 RMS 0.000006844 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00057 0.00217 0.00388 0.00498 Eigenvalues --- 0.01346 0.01456 0.01501 0.01620 0.02288 Eigenvalues --- 0.02443 0.02546 0.02872 0.03181 0.03557 Eigenvalues --- 0.03644 0.04080 0.04362 0.04672 0.05151 Eigenvalues --- 0.05195 0.05474 0.06671 0.07207 0.07464 Eigenvalues --- 0.07507 0.07961 0.08525 0.09063 0.09586 Eigenvalues --- 0.09846 0.10394 0.10662 0.11042 0.11810 Eigenvalues --- 0.11868 0.12666 0.14570 0.18610 0.18945 Eigenvalues --- 0.23284 0.25502 0.25820 0.25893 0.28652 Eigenvalues --- 0.29264 0.29886 0.30414 0.31511 0.31912 Eigenvalues --- 0.31989 0.32798 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38077 0.38794 0.39385 Eigenvalues --- 0.41545 0.41603 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56941 0.56133 -0.17338 0.16953 0.15444 D63 R13 D54 D33 D3 1 -0.15070 -0.12058 -0.11746 0.11717 -0.11500 RFO step: Lambda0=6.420937497D-10 Lambda=-5.02931011D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220719 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00000 0.00000 -0.00010 -0.00010 2.61303 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34621 0.00000 0.00000 0.00298 0.00298 4.34918 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86228 0.00000 0.00000 -0.00007 -0.00007 2.86221 R7 2.61300 0.00000 0.00000 0.00008 0.00008 2.61308 R8 4.35027 -0.00001 0.00000 -0.00279 -0.00279 4.34748 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86220 0.00000 0.00000 0.00005 0.00005 2.86225 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04359 0.00000 0.00000 -0.00005 -0.00005 2.04354 R13 2.61428 0.00000 0.00000 -0.00005 -0.00005 2.61423 R14 2.63240 -0.00001 0.00000 -0.00037 -0.00037 2.63203 R15 2.04353 0.00000 0.00000 0.00004 0.00004 2.04357 R16 2.63197 0.00002 0.00000 0.00022 0.00022 2.63219 R17 2.68451 -0.00005 0.00000 -0.00035 -0.00035 2.68416 R18 2.08729 0.00000 0.00000 -0.00003 -0.00003 2.08726 R19 2.06651 0.00000 0.00000 0.00004 0.00004 2.06655 R20 2.68420 0.00005 0.00000 0.00044 0.00044 2.68464 R21 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.07549 0.00000 0.00000 0.00004 0.00004 2.07553 R23 2.94351 0.00001 0.00000 0.00006 0.00006 2.94358 R24 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A1 2.06878 0.00000 0.00000 0.00019 0.00019 2.06897 A2 2.09682 0.00000 0.00000 -0.00016 -0.00016 2.09666 A3 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A4 1.69904 0.00000 0.00000 -0.00075 -0.00075 1.69829 A5 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A6 2.10552 0.00000 0.00000 0.00068 0.00068 2.10620 A7 1.73578 0.00000 0.00000 0.00057 0.00057 1.73635 A8 1.64488 0.00000 0.00000 -0.00117 -0.00117 1.64371 A9 2.02379 0.00000 0.00000 -0.00012 -0.00012 2.02367 A10 1.69791 0.00000 0.00000 0.00085 0.00085 1.69876 A11 2.07695 0.00000 0.00000 -0.00003 -0.00003 2.07692 A12 2.10656 0.00000 0.00000 -0.00060 -0.00060 2.10595 A13 1.73666 0.00000 0.00000 -0.00053 -0.00053 1.73614 A14 1.64310 0.00000 0.00000 0.00103 0.00103 1.64413 A15 2.02362 0.00000 0.00000 0.00006 0.00006 2.02368 A16 2.06909 0.00000 0.00000 -0.00020 -0.00021 2.06889 A17 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A18 2.09655 0.00000 0.00000 0.00015 0.00015 2.09670 A19 1.54676 0.00000 0.00000 -0.00100 -0.00100 1.54576 A20 1.86887 0.00000 0.00000 -0.00066 -0.00067 1.86820 A21 1.78423 0.00000 0.00000 0.00078 0.00078 1.78501 A22 2.22059 0.00000 0.00000 0.00048 0.00048 2.22107 A23 2.03263 0.00000 0.00000 0.00004 0.00004 2.03267 A24 1.90149 0.00000 0.00000 0.00004 0.00004 1.90152 A25 1.86790 0.00000 0.00000 0.00066 0.00066 1.86856 A26 1.54520 0.00000 0.00000 0.00112 0.00112 1.54632 A27 1.78531 -0.00001 0.00000 -0.00058 -0.00057 1.78473 A28 2.22125 0.00000 0.00000 -0.00056 -0.00057 2.22068 A29 1.90148 0.00000 0.00000 0.00013 0.00013 1.90161 A30 2.03288 0.00000 0.00000 -0.00030 -0.00030 2.03258 A31 1.84688 0.00002 0.00000 0.00046 0.00046 1.84734 A32 1.91802 -0.00002 0.00000 -0.00013 -0.00013 1.91789 A33 1.91216 0.00001 0.00000 0.00015 0.00015 1.91232 A34 1.87247 0.00000 0.00000 0.00015 0.00015 1.87262 A35 1.93013 0.00000 0.00000 -0.00010 -0.00010 1.93003 A36 1.91791 0.00001 0.00000 0.00012 0.00012 1.91803 A37 1.91224 -0.00001 0.00000 -0.00018 -0.00018 1.91207 A38 1.84702 -0.00002 0.00000 0.00012 0.00011 1.84714 A39 1.88568 0.00000 0.00000 0.00033 0.00033 1.88602 A40 1.92294 0.00000 0.00000 -0.00024 -0.00024 1.92270 A41 1.96921 0.00000 0.00000 -0.00003 -0.00004 1.96917 A42 1.83841 0.00000 0.00000 -0.00021 -0.00021 1.83820 A43 1.90556 0.00000 0.00000 0.00007 0.00007 1.90563 A44 1.93661 0.00000 0.00000 0.00008 0.00009 1.93670 A45 1.96915 0.00000 0.00000 0.00001 0.00001 1.96916 A46 1.92258 0.00000 0.00000 0.00017 0.00018 1.92276 A47 1.88623 0.00000 0.00000 -0.00030 -0.00030 1.88594 A48 1.93671 0.00000 0.00000 -0.00006 -0.00006 1.93665 A49 1.90561 0.00000 0.00000 0.00004 0.00004 1.90565 A50 1.83814 0.00000 0.00000 0.00013 0.00013 1.83827 D1 -1.15290 0.00000 0.00000 0.00070 0.00070 -1.15220 D2 -2.98757 0.00000 0.00000 0.00049 0.00049 -2.98708 D3 0.58174 0.00000 0.00000 -0.00099 -0.00099 0.58075 D4 1.73916 0.00000 0.00000 0.00071 0.00071 1.73987 D5 -0.09551 0.00000 0.00000 0.00049 0.00049 -0.09502 D6 -2.80938 0.00000 0.00000 -0.00099 -0.00099 -2.81037 D7 0.00058 0.00000 0.00000 -0.00059 -0.00059 -0.00001 D8 2.89358 0.00000 0.00000 -0.00067 -0.00067 2.89291 D9 -2.89245 0.00000 0.00000 -0.00057 -0.00057 -2.89302 D10 0.00055 0.00000 0.00000 -0.00065 -0.00065 -0.00010 D11 -3.04141 0.00000 0.00000 0.00205 0.00205 -3.03936 D12 0.99491 0.00000 0.00000 0.00206 0.00206 0.99697 D13 -1.00290 0.00000 0.00000 0.00193 0.00193 -1.00097 D14 -0.92722 0.00000 0.00000 0.00201 0.00201 -0.92522 D15 3.10910 0.00000 0.00000 0.00201 0.00201 3.11111 D16 1.11129 0.00000 0.00000 0.00188 0.00188 1.11318 D17 1.11849 0.00000 0.00000 0.00171 0.00171 1.12020 D18 -1.12838 0.00000 0.00000 0.00172 0.00172 -1.12666 D19 -3.12618 0.00000 0.00000 0.00159 0.00159 -3.12459 D20 1.55433 0.00001 0.00000 0.00452 0.00452 1.55885 D21 -2.72905 0.00000 0.00000 0.00433 0.00433 -2.72471 D22 -0.55399 0.00000 0.00000 0.00424 0.00424 -0.54975 D23 -2.96383 0.00000 0.00000 0.00305 0.00305 -2.96078 D24 -0.96402 0.00000 0.00000 0.00286 0.00286 -0.96116 D25 1.21104 0.00000 0.00000 0.00276 0.00276 1.21380 D26 -1.17195 0.00000 0.00000 0.00306 0.00306 -1.16888 D27 0.82786 0.00000 0.00000 0.00287 0.00287 0.83074 D28 3.00292 0.00000 0.00000 0.00278 0.00278 3.00570 D29 1.15180 0.00000 0.00000 0.00066 0.00066 1.15246 D30 -1.74028 0.00000 0.00000 0.00076 0.00076 -1.73952 D31 2.98682 0.00000 0.00000 0.00055 0.00055 2.98736 D32 0.09474 0.00000 0.00000 0.00065 0.00065 0.09539 D33 -0.58026 0.00000 0.00000 -0.00096 -0.00096 -0.58122 D34 2.81084 0.00000 0.00000 -0.00086 -0.00085 2.80999 D35 -0.99813 0.00000 0.00000 0.00209 0.00209 -0.99604 D36 3.03828 0.00000 0.00000 0.00213 0.00213 3.04042 D37 0.99978 0.00000 0.00000 0.00222 0.00222 1.00200 D38 -3.11222 0.00000 0.00000 0.00202 0.00202 -3.11020 D39 0.92419 0.00000 0.00000 0.00206 0.00206 0.92625 D40 -1.11432 0.00000 0.00000 0.00216 0.00215 -1.11216 D41 1.12568 0.00000 0.00000 0.00181 0.00181 1.12750 D42 -1.12110 0.00000 0.00000 0.00186 0.00186 -1.11924 D43 3.12358 0.00000 0.00000 0.00195 0.00195 3.12554 D44 0.54705 0.00000 0.00000 0.00420 0.00420 0.55125 D45 2.72192 0.00000 0.00000 0.00426 0.00426 2.72618 D46 -1.56166 0.00000 0.00000 0.00434 0.00434 -1.55732 D47 -1.21574 0.00000 0.00000 0.00267 0.00267 -1.21307 D48 0.95913 0.00000 0.00000 0.00273 0.00273 0.96186 D49 2.95873 0.00000 0.00000 0.00282 0.00282 2.96155 D50 -3.00767 0.00000 0.00000 0.00272 0.00272 -3.00494 D51 -0.83280 0.00000 0.00000 0.00278 0.00278 -0.83002 D52 1.16680 0.00000 0.00000 0.00287 0.00287 1.16967 D53 0.00190 0.00000 0.00000 -0.00244 -0.00244 -0.00054 D54 1.77338 0.00001 0.00000 -0.00065 -0.00065 1.77273 D55 -1.91633 0.00000 0.00000 -0.00214 -0.00214 -1.91847 D56 -1.77217 0.00000 0.00000 -0.00076 -0.00076 -1.77293 D57 -0.00069 0.00000 0.00000 0.00103 0.00103 0.00034 D58 2.59279 0.00000 0.00000 -0.00047 -0.00047 2.59232 D59 1.91935 0.00000 0.00000 -0.00184 -0.00184 1.91751 D60 -2.59236 0.00000 0.00000 -0.00005 -0.00005 -2.59241 D61 0.00112 0.00000 0.00000 -0.00155 -0.00155 -0.00042 D62 2.16133 0.00000 0.00000 -0.00059 -0.00060 2.16073 D63 -2.47057 0.00000 0.00000 -0.00133 -0.00133 -2.47190 D64 0.18760 0.00000 0.00000 -0.00022 -0.00022 0.18738 D65 -2.16254 0.00001 0.00000 0.00222 0.00222 -2.16032 D66 -0.18941 0.00001 0.00000 0.00274 0.00274 -0.18667 D67 2.47051 0.00001 0.00000 0.00131 0.00131 2.47183 D68 1.78134 0.00001 0.00000 0.00208 0.00208 1.78342 D69 -2.37782 0.00001 0.00000 0.00197 0.00197 -2.37585 D70 -0.30327 0.00000 0.00000 0.00192 0.00192 -0.30134 D71 0.30397 -0.00001 0.00000 -0.00290 -0.00290 0.30106 D72 -1.78071 0.00000 0.00000 -0.00290 -0.00290 -1.78361 D73 2.37846 0.00000 0.00000 -0.00273 -0.00273 2.37573 D74 0.00447 0.00000 0.00000 -0.00541 -0.00541 -0.00093 D75 -2.16265 0.00000 0.00000 -0.00560 -0.00560 -2.16825 D76 2.10210 0.00000 0.00000 -0.00575 -0.00575 2.09635 D77 -2.09247 0.00000 0.00000 -0.00584 -0.00584 -2.09831 D78 2.02359 0.00000 0.00000 -0.00604 -0.00603 2.01756 D79 0.00516 0.00000 0.00000 -0.00619 -0.00619 -0.00103 D80 2.17204 0.00000 0.00000 -0.00568 -0.00568 2.16636 D81 0.00491 0.00000 0.00000 -0.00587 -0.00587 -0.00096 D82 -2.01352 0.00000 0.00000 -0.00602 -0.00602 -2.01954 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010216 0.001800 NO RMS Displacement 0.002207 0.001200 NO Predicted change in Energy=-2.511248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785368 -0.705900 1.529186 2 6 0 1.108217 -1.366537 0.358145 3 6 0 1.107384 1.366230 0.357998 4 6 0 0.784921 0.705536 1.529147 5 1 0 0.318747 -1.245646 2.349356 6 1 0 0.317882 1.245043 2.349235 7 6 0 -0.716740 -0.691843 -0.871152 8 1 0 -0.388813 -1.346763 -1.666740 9 6 0 -0.716366 0.691547 -0.871409 10 1 0 -0.388252 1.345669 -1.667597 11 1 0 0.969748 2.445145 0.305460 12 1 0 0.971014 -2.445508 0.305607 13 8 0 -1.780639 -1.143700 -0.094067 14 6 0 -2.578709 0.000384 0.173656 15 1 0 -3.467710 0.000108 -0.481830 16 1 0 -2.876835 0.000926 1.225805 17 8 0 -1.780385 1.144408 -0.094917 18 6 0 2.115593 -0.778745 -0.608166 19 1 0 3.113012 -1.139914 -0.321967 20 1 0 1.943888 -1.171425 -1.619421 21 6 0 2.115643 0.778928 -0.607724 22 1 0 1.944931 1.172139 -1.618933 23 1 0 3.112780 1.139892 -0.320299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401895 2.732767 0.000000 4 C 1.411436 2.401927 1.382783 0.000000 5 H 1.087079 2.145414 3.377773 2.167296 0.000000 6 H 2.167303 3.377783 2.145466 1.087077 2.490689 7 C 2.831634 2.301489 3.012292 3.157387 3.427916 8 H 3.464585 2.518263 3.701148 3.975333 4.079203 9 C 3.157677 3.012743 2.300587 2.831383 3.898398 10 H 3.975644 3.701231 2.518012 3.464864 4.832254 11 H 3.385348 3.814560 1.088927 2.134903 4.268870 12 H 2.134911 1.088927 3.814536 3.385374 2.458055 13 O 3.067737 2.932514 3.852893 3.554798 3.223062 14 C 3.695039 3.936487 3.935327 3.694402 3.831647 15 H 4.757237 4.848957 4.847997 4.756735 4.889251 16 H 3.742108 4.301561 4.300132 3.741249 3.609440 17 O 3.555902 3.854106 2.931475 3.067733 4.011631 18 C 2.518547 1.514616 2.559467 2.922650 3.491932 19 H 3.005506 2.129111 3.281106 3.500332 3.867178 20 H 3.387124 2.155732 3.324096 3.844433 4.289264 21 C 2.922453 2.559459 1.514638 2.518417 4.008997 22 H 3.844772 3.324726 2.155786 3.387293 4.923157 23 H 3.499198 3.280358 2.129068 3.004671 4.541417 6 7 8 9 10 6 H 0.000000 7 C 3.897802 0.000000 8 H 4.831659 1.081395 0.000000 9 C 3.427619 1.383391 2.212363 0.000000 10 H 4.079668 2.212168 2.692432 1.081411 0.000000 11 H 2.458086 3.750914 4.484844 2.702426 2.635520 12 H 4.268859 2.703445 2.635625 3.751498 4.484881 13 O 4.009938 1.392808 2.109908 2.259440 3.257560 14 C 3.830478 2.244489 3.161883 2.244591 3.161979 15 H 4.888302 2.863250 3.563380 2.863521 3.563655 16 H 3.607788 3.089201 4.046397 3.089156 4.046375 17 O 3.222845 2.259579 3.257765 1.392896 2.109944 18 C 4.009202 2.845843 2.777638 3.201726 3.450328 19 H 4.542697 3.894788 3.756858 4.280219 4.499744 20 H 4.922747 2.805147 2.339760 3.332738 3.431757 21 C 3.491821 3.202337 3.451432 2.845601 2.777412 22 H 4.289401 3.334382 3.434169 2.805756 2.340134 23 H 3.866384 4.280645 4.500834 3.894495 3.756964 11 12 13 14 15 11 H 0.000000 12 H 4.890653 0.000000 13 O 4.539169 3.070185 0.000000 14 C 4.311123 4.312810 1.420394 0.000000 15 H 5.127286 5.128680 2.074817 1.104529 0.000000 16 H 4.649456 4.651639 2.062493 1.093571 1.806973 17 O 3.068461 4.540717 2.288108 1.420649 2.075136 18 C 3.541347 2.218815 3.946911 4.822318 5.638780 19 H 4.223730 2.585842 4.898956 5.825943 6.680652 20 H 4.211139 2.505096 4.024869 5.004213 5.652609 21 C 2.218841 3.541375 4.375084 4.822202 5.638816 22 H 2.504958 4.211857 4.644157 5.004968 5.653613 23 H 2.586086 4.223034 5.404768 5.825420 6.680422 16 17 18 19 20 16 H 0.000000 17 O 2.062537 0.000000 18 C 5.375469 4.374995 0.000000 19 H 6.290897 5.405092 1.098726 0.000000 20 H 5.719186 4.642995 1.098324 1.746777 0.000000 21 C 5.375124 3.946592 1.557673 2.181366 2.203839 22 H 5.719589 4.025093 2.203797 2.896916 2.343564 23 H 6.289926 4.898355 2.181380 2.279807 2.897622 21 22 23 21 C 0.000000 22 H 1.098318 0.000000 23 H 1.098721 1.746814 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 -0.814024 0.706530 1.466423 2 6 0 -1.103509 1.366512 0.286325 3 6 0 -1.102161 -1.366254 0.287592 4 6 0 -0.813312 -0.704906 1.467115 5 1 0 -0.371055 1.246783 2.299277 6 1 0 -0.369721 -1.243906 2.300448 7 6 0 0.755849 0.691567 -0.890147 8 1 0 0.450594 1.346020 -1.695086 9 6 0 0.755741 -0.691823 -0.889711 10 1 0 0.450561 -1.346412 -1.694589 11 1 0 -0.962884 -2.445167 0.239546 12 1 0 -0.965067 2.445484 0.237167 13 8 0 1.797096 1.144030 -0.083304 14 6 0 2.587431 0.000241 0.207625 15 1 0 3.494742 0.000366 -0.422273 16 1 0 2.855466 0.000288 1.267839 17 8 0 1.797295 -1.144079 -0.082996 18 6 0 -2.082842 0.778031 -0.707989 19 1 0 -3.088077 1.139143 -0.450501 20 1 0 -1.882476 1.170236 -1.714142 21 6 0 -2.082614 -0.779642 -0.706755 22 1 0 -1.883094 -1.173327 -1.712491 23 1 0 -3.087465 -1.140662 -0.447666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534011 0.9990618 0.9274422 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1465606588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000772 -0.000017 -0.000249 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586509 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000000509 0.000001472 0.000000837 2 6 -0.000006825 -0.000004123 -0.000002488 3 6 0.000009333 0.000006107 -0.000000834 4 6 -0.000003880 -0.000002406 0.000000107 5 1 0.000001635 -0.000000357 0.000000210 6 1 0.000001729 -0.000000455 0.000000296 7 6 0.000006723 0.000006291 0.000007639 8 1 -0.000001147 0.000004126 -0.000001967 9 6 -0.000005123 0.000018814 -0.000012205 10 1 -0.000000449 0.000004445 0.000003428 11 1 -0.000000562 0.000000167 -0.000001618 12 1 0.000001321 -0.000000204 0.000002233 13 8 0.000026593 -0.000067592 0.000010377 14 6 -0.000003533 0.000090618 0.000006338 15 1 0.000002487 0.000020018 0.000000989 16 1 -0.000001039 -0.000010530 0.000002746 17 8 -0.000026329 -0.000066085 -0.000006299 18 6 0.000003085 0.000004802 -0.000001945 19 1 -0.000000257 0.000001924 0.000000010 20 1 -0.000000943 0.000001996 -0.000002287 21 6 -0.000003551 -0.000005268 -0.000004064 22 1 -0.000000939 -0.000001154 -0.000001071 23 1 0.000001161 -0.000002605 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090618 RMS 0.000017176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060047 RMS 0.000007817 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03821 0.00059 0.00207 0.00373 0.00499 Eigenvalues --- 0.01346 0.01452 0.01501 0.01617 0.02297 Eigenvalues --- 0.02446 0.02549 0.02849 0.03184 0.03556 Eigenvalues --- 0.03643 0.04080 0.04362 0.04679 0.05128 Eigenvalues --- 0.05196 0.05468 0.06479 0.07208 0.07458 Eigenvalues --- 0.07507 0.07962 0.08525 0.09050 0.09571 Eigenvalues --- 0.09920 0.10429 0.10663 0.11065 0.11811 Eigenvalues --- 0.11868 0.12673 0.14570 0.18615 0.18920 Eigenvalues --- 0.23363 0.25492 0.25805 0.25893 0.28651 Eigenvalues --- 0.29287 0.29886 0.30414 0.31511 0.31910 Eigenvalues --- 0.31967 0.32801 0.34010 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38056 0.38794 0.39373 Eigenvalues --- 0.41546 0.41599 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56592 0.56339 -0.17418 0.17226 0.15439 D63 R13 D54 D33 D3 1 -0.15254 -0.12051 -0.11654 0.11598 -0.11512 RFO step: Lambda0=3.704889520D-11 Lambda=-7.90340305D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034680 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34918 0.00000 0.00000 -0.00075 -0.00075 4.34843 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86221 0.00000 0.00000 0.00003 0.00003 2.86224 R7 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R8 4.34748 0.00000 0.00000 0.00077 0.00077 4.34825 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R13 2.61423 0.00001 0.00000 0.00001 0.00001 2.61424 R14 2.63203 0.00002 0.00000 0.00009 0.00009 2.63212 R15 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04356 R16 2.63219 -0.00001 0.00000 -0.00007 -0.00007 2.63212 R17 2.68416 0.00006 0.00000 0.00032 0.00032 2.68448 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.68464 -0.00005 0.00000 -0.00032 -0.00032 2.68432 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.94358 -0.00001 0.00000 -0.00002 -0.00002 2.94356 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R25 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A1 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69829 0.00000 0.00000 0.00020 0.00020 1.69849 A5 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A6 2.10620 0.00000 0.00000 -0.00010 -0.00010 2.10610 A7 1.73635 0.00000 0.00000 -0.00006 -0.00006 1.73628 A8 1.64371 0.00000 0.00000 0.00015 0.00015 1.64387 A9 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A10 1.69876 0.00000 0.00000 -0.00024 -0.00024 1.69852 A11 2.07692 0.00000 0.00000 0.00003 0.00003 2.07696 A12 2.10595 0.00000 0.00000 0.00008 0.00008 2.10604 A13 1.73614 0.00000 0.00000 0.00008 0.00008 1.73621 A14 1.64413 0.00000 0.00000 -0.00014 -0.00014 1.64399 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A16 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A19 1.54576 0.00000 0.00000 0.00025 0.00025 1.54600 A20 1.86820 0.00000 0.00000 0.00015 0.00015 1.86835 A21 1.78501 0.00000 0.00000 -0.00013 -0.00013 1.78489 A22 2.22107 0.00000 0.00000 -0.00019 -0.00019 2.22088 A23 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A24 1.90152 0.00000 0.00000 0.00006 0.00006 1.90159 A25 1.86856 0.00000 0.00000 -0.00015 -0.00015 1.86841 A26 1.54632 0.00000 0.00000 -0.00027 -0.00027 1.54605 A27 1.78473 0.00000 0.00000 0.00009 0.00009 1.78482 A28 2.22068 0.00000 0.00000 0.00022 0.00022 2.22090 A29 1.90161 0.00000 0.00000 -0.00007 -0.00007 1.90154 A30 2.03258 0.00000 0.00000 0.00005 0.00005 2.03263 A31 1.84734 -0.00002 0.00000 -0.00014 -0.00014 1.84720 A32 1.91789 0.00002 0.00000 0.00007 0.00007 1.91797 A33 1.91232 -0.00001 0.00000 -0.00016 -0.00016 1.91216 A34 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A35 1.93003 0.00000 0.00000 0.00001 0.00001 1.93003 A36 1.91803 -0.00002 0.00000 -0.00009 -0.00009 1.91794 A37 1.91207 0.00001 0.00000 0.00017 0.00017 1.91224 A38 1.84714 0.00002 0.00000 0.00013 0.00013 1.84727 A39 1.88602 0.00000 0.00000 -0.00002 -0.00002 1.88599 A40 1.92270 0.00000 0.00000 0.00002 0.00002 1.92273 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A43 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A44 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A45 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A46 1.92276 0.00000 0.00000 0.00000 0.00000 1.92275 A47 1.88594 0.00000 0.00000 0.00001 0.00001 1.88595 A48 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A49 1.90565 0.00000 0.00000 -0.00004 -0.00004 1.90562 A50 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 -1.15220 0.00000 0.00000 -0.00010 -0.00010 -1.15230 D2 -2.98708 0.00000 0.00000 -0.00014 -0.00014 -2.98722 D3 0.58075 0.00000 0.00000 0.00018 0.00018 0.58093 D4 1.73987 0.00000 0.00000 -0.00011 -0.00011 1.73976 D5 -0.09502 0.00000 0.00000 -0.00015 -0.00015 -0.09516 D6 -2.81037 0.00000 0.00000 0.00018 0.00018 -2.81019 D7 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D8 2.89291 0.00000 0.00000 0.00005 0.00005 2.89295 D9 -2.89302 0.00000 0.00000 -0.00002 -0.00002 -2.89304 D10 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D11 -3.03936 0.00000 0.00000 -0.00051 -0.00051 -3.03987 D12 0.99697 0.00000 0.00000 -0.00043 -0.00043 0.99654 D13 -1.00097 0.00000 0.00000 -0.00050 -0.00050 -1.00147 D14 -0.92522 0.00000 0.00000 -0.00051 -0.00051 -0.92572 D15 3.11111 0.00000 0.00000 -0.00042 -0.00042 3.11069 D16 1.11318 0.00000 0.00000 -0.00050 -0.00050 1.11268 D17 1.12020 0.00000 0.00000 -0.00047 -0.00047 1.11973 D18 -1.12666 0.00000 0.00000 -0.00039 -0.00039 -1.12704 D19 -3.12459 0.00000 0.00000 -0.00046 -0.00046 -3.12505 D20 1.55885 0.00000 0.00000 -0.00055 -0.00055 1.55830 D21 -2.72471 0.00000 0.00000 -0.00050 -0.00050 -2.72522 D22 -0.54975 0.00000 0.00000 -0.00053 -0.00053 -0.55028 D23 -2.96078 0.00000 0.00000 -0.00024 -0.00024 -2.96102 D24 -0.96116 0.00000 0.00000 -0.00019 -0.00019 -0.96135 D25 1.21380 0.00000 0.00000 -0.00022 -0.00022 1.21358 D26 -1.16888 0.00000 0.00000 -0.00023 -0.00023 -1.16911 D27 0.83074 0.00000 0.00000 -0.00018 -0.00018 0.83056 D28 3.00570 0.00000 0.00000 -0.00021 -0.00021 3.00549 D29 1.15246 0.00000 0.00000 -0.00008 -0.00008 1.15237 D30 -1.73952 0.00000 0.00000 -0.00016 -0.00016 -1.73968 D31 2.98736 0.00000 0.00000 -0.00013 -0.00013 2.98723 D32 0.09539 0.00000 0.00000 -0.00020 -0.00020 0.09519 D33 -0.58122 0.00000 0.00000 0.00021 0.00021 -0.58102 D34 2.80999 0.00000 0.00000 0.00013 0.00013 2.81012 D35 -0.99604 0.00000 0.00000 -0.00043 -0.00043 -0.99647 D36 3.04042 0.00000 0.00000 -0.00054 -0.00054 3.03988 D37 1.00200 0.00000 0.00000 -0.00053 -0.00053 1.00147 D38 -3.11020 0.00000 0.00000 -0.00042 -0.00042 -3.11062 D39 0.92625 0.00000 0.00000 -0.00053 -0.00053 0.92573 D40 -1.11216 0.00000 0.00000 -0.00052 -0.00052 -1.11268 D41 1.12750 0.00000 0.00000 -0.00041 -0.00041 1.12708 D42 -1.11924 0.00000 0.00000 -0.00052 -0.00052 -1.11975 D43 3.12554 -0.00001 0.00000 -0.00051 -0.00051 3.12502 D44 0.55125 0.00000 0.00000 -0.00055 -0.00055 0.55070 D45 2.72618 0.00000 0.00000 -0.00051 -0.00051 2.72567 D46 -1.55732 0.00000 0.00000 -0.00052 -0.00052 -1.55784 D47 -1.21307 0.00000 0.00000 -0.00020 -0.00020 -1.21327 D48 0.96186 0.00000 0.00000 -0.00016 -0.00016 0.96170 D49 2.96155 0.00000 0.00000 -0.00017 -0.00017 2.96137 D50 -3.00494 0.00000 0.00000 -0.00022 -0.00022 -3.00516 D51 -0.83002 0.00000 0.00000 -0.00018 -0.00018 -0.83020 D52 1.16967 0.00000 0.00000 -0.00019 -0.00019 1.16948 D53 -0.00054 0.00000 0.00000 0.00049 0.00049 -0.00005 D54 1.77273 0.00000 0.00000 0.00011 0.00011 1.77284 D55 -1.91847 0.00000 0.00000 0.00049 0.00049 -1.91798 D56 -1.77293 0.00000 0.00000 0.00012 0.00012 -1.77281 D57 0.00034 0.00000 0.00000 -0.00026 -0.00026 0.00008 D58 2.59232 0.00000 0.00000 0.00012 0.00012 2.59245 D59 1.91751 0.00000 0.00000 0.00044 0.00044 1.91795 D60 -2.59241 0.00000 0.00000 0.00006 0.00006 -2.59235 D61 -0.00042 0.00000 0.00000 0.00045 0.00045 0.00002 D62 2.16073 0.00000 0.00000 -0.00021 -0.00021 2.16053 D63 -2.47190 0.00000 0.00000 0.00000 0.00000 -2.47189 D64 0.18738 -0.00001 0.00000 -0.00034 -0.00034 0.18704 D65 -2.16032 0.00000 0.00000 -0.00027 -0.00027 -2.16059 D66 -0.18667 0.00000 0.00000 -0.00042 -0.00042 -0.18709 D67 2.47183 0.00000 0.00000 -0.00002 -0.00002 2.47181 D68 1.78342 -0.00001 0.00000 0.00001 0.00001 1.78343 D69 -2.37585 -0.00001 0.00000 -0.00003 -0.00003 -2.37588 D70 -0.30134 0.00000 0.00000 0.00009 0.00009 -0.30126 D71 0.30106 0.00000 0.00000 0.00022 0.00022 0.30128 D72 -1.78361 -0.00001 0.00000 0.00019 0.00019 -1.78343 D73 2.37573 0.00000 0.00000 0.00012 0.00012 2.37585 D74 -0.00093 0.00000 0.00000 0.00066 0.00066 -0.00027 D75 -2.16825 0.00000 0.00000 0.00064 0.00064 -2.16761 D76 2.09635 0.00000 0.00000 0.00067 0.00067 2.09702 D77 -2.09831 0.00000 0.00000 0.00070 0.00070 -2.09761 D78 2.01756 0.00000 0.00000 0.00067 0.00067 2.01823 D79 -0.00103 0.00000 0.00000 0.00070 0.00070 -0.00033 D80 2.16636 0.00000 0.00000 0.00067 0.00067 2.16703 D81 -0.00096 0.00000 0.00000 0.00064 0.00064 -0.00032 D82 -2.01954 0.00000 0.00000 0.00067 0.00067 -2.01887 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-3.949874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,18) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3006 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,21) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4204 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4206 -DE/DX = -0.0001 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5431 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.305 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0021 -DE/DX = 0.0 ! ! A6 A(1,2,18) 120.6762 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4853 -DE/DX = 0.0 ! ! A8 A(7,2,18) 94.1778 -DE/DX = 0.0 ! ! A9 A(12,2,18) 115.9478 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3318 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.999 -DE/DX = 0.0 ! ! A12 A(4,3,21) 120.6623 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4733 -DE/DX = 0.0 ! ! A14 A(9,3,21) 94.2017 -DE/DX = 0.0 ! ! A15 A(11,3,21) 115.9484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5385 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7626 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1322 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5654 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0401 -DE/DX = 0.0 ! ! A21 A(2,7,13) 102.2736 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2581 -DE/DX = 0.0 ! ! A23 A(8,7,13) 116.4633 -DE/DX = 0.0 ! ! A24 A(9,7,13) 108.9493 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0604 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5977 -DE/DX = 0.0 ! ! A27 A(3,9,17) 102.2578 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2358 -DE/DX = 0.0 ! ! A29 A(7,9,17) 108.9542 -DE/DX = 0.0 ! ! A30 A(10,9,17) 116.4585 -DE/DX = 0.0 ! ! A31 A(7,13,14) 105.8447 -DE/DX = 0.0 ! ! A32 A(13,14,15) 109.8872 -DE/DX = 0.0 ! ! A33 A(13,14,16) 109.5676 -DE/DX = 0.0 ! ! A34 A(13,14,17) 107.2932 -DE/DX = 0.0 ! ! A35 A(15,14,16) 110.5824 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.8951 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.5533 -DE/DX = 0.0 ! ! A38 A(9,17,14) 105.8331 -DE/DX = 0.0 ! ! A39 A(2,18,19) 108.0607 -DE/DX = 0.0 ! ! A40 A(2,18,20) 110.1627 -DE/DX = 0.0 ! ! A41 A(2,18,21) 112.8252 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.321 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1846 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9647 -DE/DX = 0.0 ! ! A45 A(3,21,18) 112.8245 -DE/DX = 0.0 ! ! A46 A(3,21,22) 110.1658 -DE/DX = 0.0 ! ! A47 A(3,21,23) 108.0561 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9618 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1859 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.325 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0161 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1472 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 33.2744 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.687 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4441 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -161.0224 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7514 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7576 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1425 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.122 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -57.3511 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.011 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2534 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 63.7804 -DE/DX = 0.0 ! ! D17 D(18,2,7,8) 64.1829 -DE/DX = 0.0 ! ! D18 D(18,2,7,9) -64.5526 -DE/DX = 0.0 ! ! D19 D(18,2,7,13) -179.0257 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 89.3157 -DE/DX = 0.0 ! ! D21 D(1,2,18,20) -156.1145 -DE/DX = 0.0 ! ! D22 D(1,2,18,21) -31.4983 -DE/DX = 0.0 ! ! D23 D(7,2,18,19) -169.6402 -DE/DX = 0.0 ! ! D24 D(7,2,18,20) -55.0704 -DE/DX = 0.0 ! ! D25 D(7,2,18,21) 69.5457 -DE/DX = 0.0 ! ! D26 D(12,2,18,19) -66.9721 -DE/DX = 0.0 ! ! D27 D(12,2,18,20) 47.5977 -DE/DX = 0.0 ! ! D28 D(12,2,18,21) 172.2138 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0308 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.667 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1632 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4653 -DE/DX = 0.0 ! ! D33 D(21,3,4,1) -33.3015 -DE/DX = 0.0 ! ! D34 D(21,3,4,6) 161.0006 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0688 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.203 -DE/DX = 0.0 ! ! D37 D(4,3,9,17) 57.4104 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2013 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0705 -DE/DX = 0.0 ! ! D40 D(11,3,9,17) -63.7221 -DE/DX = 0.0 ! ! D41 D(21,3,9,7) 64.6007 -DE/DX = 0.0 ! ! D42 D(21,3,9,10) -64.1275 -DE/DX = 0.0 ! ! D43 D(21,3,9,17) 179.08 -DE/DX = 0.0 ! ! D44 D(4,3,21,18) 31.5842 -DE/DX = 0.0 ! ! D45 D(4,3,21,22) 156.1984 -DE/DX = 0.0 ! ! D46 D(4,3,21,23) -89.228 -DE/DX = 0.0 ! ! D47 D(9,3,21,18) -69.5035 -DE/DX = 0.0 ! ! D48 D(9,3,21,22) 55.1106 -DE/DX = 0.0 ! ! D49 D(9,3,21,23) 169.6842 -DE/DX = 0.0 ! ! D50 D(11,3,21,18) -172.1705 -DE/DX = 0.0 ! ! D51 D(11,3,21,22) -47.5564 -DE/DX = 0.0 ! ! D52 D(11,3,21,23) 67.0172 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0307 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5699 -DE/DX = 0.0 ! ! D55 D(2,7,9,17) -109.9203 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5812 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0193 -DE/DX = 0.0 ! ! D58 D(8,7,9,17) 148.5292 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 109.8653 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -148.5341 -DE/DX = 0.0 ! ! D61 D(13,7,9,17) -0.0243 -DE/DX = 0.0 ! ! D62 D(2,7,13,14) 123.8009 -DE/DX = 0.0 ! ! D63 D(8,7,13,14) -141.6292 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) 10.7361 -DE/DX = 0.0 ! ! D65 D(3,9,17,14) -123.7774 -DE/DX = 0.0 ! ! D66 D(7,9,17,14) -10.6951 -DE/DX = 0.0 ! ! D67 D(10,9,17,14) 141.6252 -DE/DX = 0.0 ! ! D68 D(7,13,14,15) 102.1824 -DE/DX = 0.0 ! ! D69 D(7,13,14,16) -136.1262 -DE/DX = 0.0 ! ! D70 D(7,13,14,17) -17.2658 -DE/DX = 0.0 ! ! D71 D(13,14,17,9) 17.2496 -DE/DX = 0.0 ! ! D72 D(15,14,17,9) -102.1936 -DE/DX = 0.0 ! ! D73 D(16,14,17,9) 136.1192 -DE/DX = 0.0 ! ! D74 D(2,18,21,3) -0.0536 -DE/DX = 0.0 ! ! D75 D(2,18,21,22) -124.2316 -DE/DX = 0.0 ! ! D76 D(2,18,21,23) 120.1121 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.2245 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.5975 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0588 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 124.1231 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0549 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.7112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785368 -0.705900 1.529186 2 6 0 1.108217 -1.366537 0.358145 3 6 0 1.107384 1.366230 0.357998 4 6 0 0.784921 0.705536 1.529147 5 1 0 0.318747 -1.245646 2.349356 6 1 0 0.317882 1.245043 2.349235 7 6 0 -0.716740 -0.691843 -0.871152 8 1 0 -0.388813 -1.346763 -1.666740 9 6 0 -0.716366 0.691547 -0.871409 10 1 0 -0.388252 1.345669 -1.667597 11 1 0 0.969748 2.445145 0.305460 12 1 0 0.971014 -2.445508 0.305607 13 8 0 -1.780639 -1.143700 -0.094067 14 6 0 -2.578709 0.000384 0.173656 15 1 0 -3.467710 0.000108 -0.481830 16 1 0 -2.876835 0.000926 1.225805 17 8 0 -1.780385 1.144408 -0.094917 18 6 0 2.115593 -0.778745 -0.608166 19 1 0 3.113012 -1.139914 -0.321967 20 1 0 1.943888 -1.171425 -1.619421 21 6 0 2.115643 0.778928 -0.607724 22 1 0 1.944931 1.172139 -1.618933 23 1 0 3.112780 1.139892 -0.320299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401895 2.732767 0.000000 4 C 1.411436 2.401927 1.382783 0.000000 5 H 1.087079 2.145414 3.377773 2.167296 0.000000 6 H 2.167303 3.377783 2.145466 1.087077 2.490689 7 C 2.831634 2.301489 3.012292 3.157387 3.427916 8 H 3.464585 2.518263 3.701148 3.975333 4.079203 9 C 3.157677 3.012743 2.300587 2.831383 3.898398 10 H 3.975644 3.701231 2.518012 3.464864 4.832254 11 H 3.385348 3.814560 1.088927 2.134903 4.268870 12 H 2.134911 1.088927 3.814536 3.385374 2.458055 13 O 3.067737 2.932514 3.852893 3.554798 3.223062 14 C 3.695039 3.936487 3.935327 3.694402 3.831647 15 H 4.757237 4.848957 4.847997 4.756735 4.889251 16 H 3.742108 4.301561 4.300132 3.741249 3.609440 17 O 3.555902 3.854106 2.931475 3.067733 4.011631 18 C 2.518547 1.514616 2.559467 2.922650 3.491932 19 H 3.005506 2.129111 3.281106 3.500332 3.867178 20 H 3.387124 2.155732 3.324096 3.844433 4.289264 21 C 2.922453 2.559459 1.514638 2.518417 4.008997 22 H 3.844772 3.324726 2.155786 3.387293 4.923157 23 H 3.499198 3.280358 2.129068 3.004671 4.541417 6 7 8 9 10 6 H 0.000000 7 C 3.897802 0.000000 8 H 4.831659 1.081395 0.000000 9 C 3.427619 1.383391 2.212363 0.000000 10 H 4.079668 2.212168 2.692432 1.081411 0.000000 11 H 2.458086 3.750914 4.484844 2.702426 2.635520 12 H 4.268859 2.703445 2.635625 3.751498 4.484881 13 O 4.009938 1.392808 2.109908 2.259440 3.257560 14 C 3.830478 2.244489 3.161883 2.244591 3.161979 15 H 4.888302 2.863250 3.563380 2.863521 3.563655 16 H 3.607788 3.089201 4.046397 3.089156 4.046375 17 O 3.222845 2.259579 3.257765 1.392896 2.109944 18 C 4.009202 2.845843 2.777638 3.201726 3.450328 19 H 4.542697 3.894788 3.756858 4.280219 4.499744 20 H 4.922747 2.805147 2.339760 3.332738 3.431757 21 C 3.491821 3.202337 3.451432 2.845601 2.777412 22 H 4.289401 3.334382 3.434169 2.805756 2.340134 23 H 3.866384 4.280645 4.500834 3.894495 3.756964 11 12 13 14 15 11 H 0.000000 12 H 4.890653 0.000000 13 O 4.539169 3.070185 0.000000 14 C 4.311123 4.312810 1.420394 0.000000 15 H 5.127286 5.128680 2.074817 1.104529 0.000000 16 H 4.649456 4.651639 2.062493 1.093571 1.806973 17 O 3.068461 4.540717 2.288108 1.420649 2.075136 18 C 3.541347 2.218815 3.946911 4.822318 5.638780 19 H 4.223730 2.585842 4.898956 5.825943 6.680652 20 H 4.211139 2.505096 4.024869 5.004213 5.652609 21 C 2.218841 3.541375 4.375084 4.822202 5.638816 22 H 2.504958 4.211857 4.644157 5.004968 5.653613 23 H 2.586086 4.223034 5.404768 5.825420 6.680422 16 17 18 19 20 16 H 0.000000 17 O 2.062537 0.000000 18 C 5.375469 4.374995 0.000000 19 H 6.290897 5.405092 1.098726 0.000000 20 H 5.719186 4.642995 1.098324 1.746777 0.000000 21 C 5.375124 3.946592 1.557673 2.181366 2.203839 22 H 5.719589 4.025093 2.203797 2.896916 2.343564 23 H 6.289926 4.898355 2.181380 2.279807 2.897622 21 22 23 21 C 0.000000 22 H 1.098318 0.000000 23 H 1.098721 1.746814 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 -0.814024 0.706530 1.466423 2 6 0 -1.103509 1.366512 0.286325 3 6 0 -1.102161 -1.366254 0.287592 4 6 0 -0.813312 -0.704906 1.467115 5 1 0 -0.371055 1.246783 2.299277 6 1 0 -0.369721 -1.243906 2.300448 7 6 0 0.755849 0.691567 -0.890147 8 1 0 0.450594 1.346020 -1.695086 9 6 0 0.755741 -0.691823 -0.889711 10 1 0 0.450561 -1.346412 -1.694589 11 1 0 -0.962884 -2.445167 0.239546 12 1 0 -0.965067 2.445484 0.237167 13 8 0 1.797096 1.144030 -0.083304 14 6 0 2.587431 0.000241 0.207625 15 1 0 3.494742 0.000366 -0.422273 16 1 0 2.855466 0.000288 1.267839 17 8 0 1.797295 -1.144079 -0.082996 18 6 0 -2.082842 0.778031 -0.707989 19 1 0 -3.088077 1.139143 -0.450501 20 1 0 -1.882476 1.170236 -1.714142 21 6 0 -2.082614 -0.779642 -0.706755 22 1 0 -1.883094 -1.173327 -1.712491 23 1 0 -3.087465 -1.140662 -0.447666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534011 0.9990618 0.9274422 ********************************************************************** 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 -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20300 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31434 1.32931 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67988 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27961 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37990 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 6 3S -0.00078 0.00057 0.00055 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 9 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00002 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00001 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00102 -0.00017 -0.00054 0.00144 -0.00417 22 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 23 3PY -0.00041 0.00009 0.00037 -0.00028 0.00133 24 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00000 0.00002 -0.00008 0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00008 0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00002 -0.00014 0.00008 -0.00039 -0.00093 33 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00028 0.00100 -0.00055 0.00142 0.00418 37 3PX -0.00007 -0.00013 -0.00018 0.00077 0.00117 38 3PY -0.00014 0.00040 -0.00038 0.00027 0.00134 39 3PZ -0.00008 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00001 0.00003 -0.00001 -0.00016 -0.00014 47 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 48 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00066 -0.00071 0.00056 0.00021 0.00042 52 3PX 0.00005 -0.00008 0.00004 0.00015 0.00041 53 3PY 0.00019 -0.00021 -0.00012 0.00018 0.00110 54 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 55 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00000 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70441 -0.69999 66 2S 0.00028 0.00008 -0.00037 0.03472 -0.03550 67 2PX 0.00025 -0.00004 0.00006 0.00042 -0.00032 68 2PY 0.00015 0.00003 0.00013 0.00028 0.00007 69 2PZ 0.00022 -0.00001 0.00003 0.00052 -0.00061 70 3S -0.00209 0.00011 0.00100 -0.00733 0.01888 71 3PX -0.00104 0.00043 0.00084 0.00005 -0.00002 72 3PY -0.00068 -0.00005 -0.00051 -0.00054 -0.00447 73 3PZ -0.00097 0.00037 0.00071 -0.00060 0.00249 74 4XX 0.00010 -0.00002 0.00012 -0.00640 0.00609 75 4YY 0.00010 -0.00011 -0.00003 -0.00645 0.00588 76 4ZZ 0.00005 -0.00005 -0.00006 -0.00637 0.00605 77 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 78 4XZ 0.00007 -0.00001 0.00017 0.00020 -0.00020 79 4YZ 0.00007 0.00003 0.00001 -0.00008 0.00001 80 8 H 1S 0.00009 0.00007 0.00006 -0.00027 0.00008 81 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 82 9 C 1S -0.00001 0.00000 -0.00012 0.69964 0.70475 83 2S 0.00005 0.00029 -0.00037 0.03448 0.03574 84 2PX -0.00006 0.00025 0.00006 0.00042 0.00033 85 2PY -0.00002 -0.00015 -0.00013 -0.00028 0.00006 86 2PZ -0.00004 0.00022 0.00003 0.00052 0.00061 87 3S 0.00034 -0.00206 0.00100 -0.00721 -0.01893 88 3PX 0.00055 -0.00099 0.00084 0.00005 0.00002 89 3PY -0.00002 0.00068 0.00051 0.00057 -0.00447 90 3PZ 0.00048 -0.00092 0.00071 -0.00059 -0.00249 91 4XX -0.00003 0.00010 0.00012 -0.00636 -0.00613 92 4YY -0.00012 0.00009 -0.00003 -0.00641 -0.00592 93 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00609 94 4XY -0.00002 -0.00007 0.00004 -0.00009 0.00004 95 4XZ -0.00002 0.00007 0.00017 0.00020 0.00020 96 4YZ -0.00003 -0.00007 -0.00001 0.00008 0.00001 97 10 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00008 98 2S 0.00010 0.00001 0.00031 0.00162 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 103 13 O 1S 0.99119 0.05481 -0.00006 -0.00003 0.00013 104 2S 0.02571 0.00150 0.00005 0.00011 0.00031 105 2PX -0.00013 0.00001 -0.00010 0.00010 -0.00007 106 2PY -0.00088 -0.00002 0.00000 -0.00004 -0.00003 107 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 108 3S 0.01315 0.00046 0.00094 -0.00007 -0.00324 109 3PX -0.00031 0.00005 0.00058 -0.00043 0.00052 110 3PY -0.00038 -0.00011 0.00045 0.00072 0.00023 111 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 112 4XX -0.00821 -0.00045 -0.00014 -0.00015 0.00034 113 4YY -0.00827 -0.00049 -0.00049 -0.00001 0.00036 114 4ZZ -0.00819 -0.00040 0.00005 -0.00005 0.00033 115 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 116 4XZ -0.00003 -0.00001 -0.00017 -0.00031 0.00037 117 4YZ -0.00001 0.00000 0.00004 -0.00014 0.00014 118 14 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 119 2S 0.00024 0.00027 0.04865 -0.00053 0.00000 120 2PX -0.00018 -0.00020 -0.00093 -0.00014 0.00000 121 2PY 0.00033 -0.00029 0.00000 0.00000 0.00006 122 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 123 3S -0.00185 -0.00206 -0.01346 0.00269 0.00001 124 3PX 0.00054 0.00061 0.00021 -0.00125 0.00000 125 3PY -0.00088 0.00079 0.00000 0.00000 0.00003 126 3PZ 0.00007 0.00008 0.00041 -0.00115 0.00000 127 4XX 0.00010 0.00011 -0.00874 0.00017 0.00000 128 4YY 0.00025 0.00028 -0.00875 0.00004 0.00000 129 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 130 4XY -0.00014 0.00013 0.00000 0.00000 0.00004 131 4XZ 0.00004 0.00004 0.00006 0.00017 0.00000 132 4YZ -0.00004 0.00004 0.00000 0.00000 0.00006 133 15 H 1S 0.00009 0.00010 -0.00010 -0.00021 0.00000 134 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 135 16 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 136 2S 0.00009 0.00010 0.00248 0.00023 0.00000 137 17 O 1S -0.05480 0.99119 -0.00006 -0.00003 -0.00013 138 2S -0.00135 0.02571 0.00005 0.00011 -0.00031 139 2PX 0.00002 -0.00012 -0.00010 0.00010 0.00007 140 2PY -0.00007 0.00087 0.00000 0.00004 -0.00003 141 2PZ 0.00002 -0.00031 -0.00005 0.00003 0.00003 142 3S -0.00099 0.01312 0.00094 -0.00009 0.00324 143 3PX 0.00008 -0.00030 0.00058 -0.00043 -0.00052 144 3PY 0.00007 0.00039 -0.00045 -0.00072 0.00023 145 3PZ 0.00010 -0.00020 0.00039 0.00015 -0.00001 146 4XX 0.00046 -0.00821 -0.00014 -0.00015 -0.00034 147 4YY 0.00042 -0.00828 -0.00049 -0.00001 -0.00036 148 4ZZ 0.00050 -0.00819 0.00005 -0.00005 -0.00033 149 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 -0.00037 151 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 152 18 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 153 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 154 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 157 3S -0.00094 0.00019 0.00003 0.00021 0.00052 158 3PX -0.00045 0.00014 0.00022 0.00031 -0.00031 159 3PY 0.00007 -0.00015 -0.00017 0.00004 -0.00019 160 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00052 161 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 162 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 163 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 164 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 165 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 166 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 167 19 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 168 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 169 20 H 1S 0.00007 -0.00002 -0.00002 -0.00003 0.00004 170 2S -0.00002 0.00001 0.00007 -0.00036 0.00027 171 21 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 172 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 173 2PX -0.00002 0.00001 -0.00004 -0.00013 -0.00014 174 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 175 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 176 3S 0.00030 -0.00091 0.00003 0.00021 -0.00051 177 3PX 0.00019 -0.00043 0.00022 0.00030 0.00031 178 3PY 0.00016 -0.00005 0.00017 -0.00004 -0.00019 179 3PZ 0.00002 -0.00017 0.00006 -0.00028 -0.00052 180 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 181 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 182 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 183 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 184 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 185 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 186 22 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 187 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 189 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00175 -0.00231 0.01394 0.01240 0.71323 2 2S -0.00017 0.00012 0.00041 0.00031 0.03548 3 2PX 0.00008 -0.00004 0.00012 0.00007 0.00014 4 2PY 0.00005 0.00007 -0.00012 -0.00008 0.00010 5 2PZ 0.00013 -0.00012 -0.00002 0.00014 -0.00024 6 3S 0.00111 -0.00153 0.00958 0.00238 -0.00811 7 3PX -0.00018 0.00022 -0.00203 -0.00027 -0.00011 8 3PY 0.00018 -0.00036 -0.00022 0.00051 -0.00062 9 3PZ -0.00068 0.00120 -0.00516 -0.00101 0.00113 10 4XX -0.00012 0.00009 -0.00015 -0.00019 -0.00681 11 4YY -0.00006 0.00011 -0.00026 -0.00018 -0.00685 12 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00669 13 4XY 0.00003 -0.00005 0.00005 0.00002 0.00002 14 4XZ 0.00004 -0.00002 -0.00002 -0.00003 0.00011 15 4YZ -0.00004 -0.00002 0.00011 0.00015 0.00000 16 2 C 1S 0.10814 -0.13585 0.73826 0.64103 -0.01394 17 2S 0.00527 -0.00684 0.03841 0.03205 -0.00089 18 2PX 0.00010 0.00003 0.00015 0.00003 0.00002 19 2PY 0.00007 0.00006 -0.00053 -0.00009 0.00007 20 2PZ 0.00007 0.00009 -0.00022 -0.00009 -0.00022 21 3S 0.00064 -0.00022 -0.02381 -0.01112 0.00255 22 3PX -0.00122 0.00124 0.00033 0.00001 0.00029 23 3PY -0.00041 0.00037 0.00694 0.00067 -0.00056 24 3PZ -0.00134 0.00136 -0.00020 0.00033 0.00132 25 4XX -0.00121 0.00137 -0.00634 -0.00592 0.00008 26 4YY -0.00102 0.00128 -0.00616 -0.00570 0.00013 27 4ZZ -0.00117 0.00131 -0.00623 -0.00572 -0.00005 28 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 29 4XZ -0.00006 0.00009 0.00002 0.00013 -0.00003 30 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 31 3 C 1S 0.10269 0.14170 -0.63490 0.74322 -0.01349 32 2S 0.00500 0.00713 -0.03322 0.03738 -0.00087 33 2PX 0.00010 -0.00002 -0.00014 0.00005 0.00002 34 2PY -0.00007 0.00006 -0.00051 0.00017 -0.00007 35 2PZ 0.00007 -0.00009 0.00020 -0.00012 -0.00022 36 3S 0.00059 0.00024 0.02190 -0.01453 0.00242 37 3PX -0.00115 -0.00130 -0.00033 0.00006 0.00029 38 3PY 0.00038 0.00038 0.00676 -0.00169 0.00052 39 3PZ -0.00128 -0.00142 0.00024 0.00030 0.00128 40 4XX -0.00115 -0.00144 0.00539 -0.00680 0.00007 41 4YY -0.00097 -0.00134 0.00524 -0.00654 0.00013 42 4ZZ -0.00112 -0.00137 0.00531 -0.00658 -0.00004 43 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 44 4XZ -0.00006 -0.00010 0.00000 0.00013 -0.00003 45 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 46 4 C 1S 0.00166 0.00240 -0.01194 0.01431 0.69016 47 2S -0.00016 -0.00013 -0.00036 0.00037 0.03431 48 2PX 0.00008 0.00004 -0.00011 0.00009 0.00014 49 2PY -0.00005 0.00007 -0.00011 0.00010 -0.00011 50 2PZ 0.00012 0.00012 0.00004 0.00013 -0.00023 51 3S 0.00105 0.00158 -0.00912 0.00377 -0.00755 52 3PX -0.00017 -0.00023 0.00196 -0.00057 -0.00012 53 3PY -0.00017 -0.00037 -0.00029 -0.00047 0.00074 54 3PZ -0.00063 -0.00123 0.00495 -0.00176 0.00103 55 4XX -0.00012 -0.00010 0.00012 -0.00021 -0.00660 56 4YY -0.00005 -0.00011 0.00023 -0.00021 -0.00665 57 4ZZ -0.00008 -0.00007 0.00017 -0.00025 -0.00648 58 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 59 4XZ 0.00004 0.00002 0.00002 -0.00003 0.00010 60 4YZ 0.00004 -0.00001 0.00009 -0.00017 -0.00001 61 5 H 1S -0.00001 0.00001 0.00005 -0.00009 -0.00030 62 2S 0.00027 -0.00028 0.00098 0.00016 0.00138 63 6 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 64 2S 0.00026 0.00029 -0.00095 0.00031 0.00135 65 7 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 66 2S -0.00010 0.00019 -0.00136 -0.00045 -0.00028 67 2PX 0.00012 -0.00009 0.00016 0.00007 0.00007 68 2PY -0.00004 0.00005 -0.00008 0.00006 0.00017 69 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00021 70 3S 0.00045 -0.00067 0.00991 0.00172 0.00083 71 3PX -0.00072 0.00174 -0.00021 -0.00035 0.00035 72 3PY 0.00017 -0.00022 -0.00195 0.00075 -0.00046 73 3PZ -0.00046 0.00127 0.00402 0.00052 0.00101 74 4XX -0.00010 0.00011 -0.00002 0.00000 -0.00015 75 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 76 4ZZ -0.00012 0.00011 -0.00021 -0.00009 -0.00016 77 4XY -0.00004 -0.00003 0.00003 -0.00006 0.00004 78 4XZ -0.00006 0.00006 0.00000 -0.00006 0.00006 79 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 80 8 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00008 81 2S -0.00059 0.00083 0.00056 -0.00026 0.00051 82 9 C 1S 0.00001 -0.00002 0.00019 -0.00013 0.00001 83 2S -0.00010 -0.00020 0.00128 -0.00065 -0.00026 84 2PX 0.00011 0.00009 -0.00015 0.00010 0.00007 85 2PY 0.00003 0.00006 -0.00009 -0.00004 -0.00017 86 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 87 3S 0.00044 0.00069 -0.00955 0.00317 0.00069 88 3PX -0.00064 -0.00177 0.00015 -0.00037 0.00031 89 3PY -0.00015 -0.00023 -0.00204 -0.00046 0.00040 90 3PZ -0.00039 -0.00129 -0.00390 0.00111 0.00093 91 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 92 4YY -0.00007 -0.00013 0.00024 -0.00016 -0.00014 93 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00015 94 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 95 4XZ -0.00006 -0.00007 0.00000 -0.00006 0.00005 96 4YZ 0.00005 0.00005 -0.00002 -0.00007 -0.00006 97 10 H 1S -0.00005 -0.00025 0.00013 -0.00014 0.00007 98 2S -0.00055 -0.00086 -0.00059 -0.00018 0.00047 99 11 H 1S -0.00011 -0.00008 0.00016 -0.00011 -0.00003 100 2S 0.00041 0.00026 -0.00014 0.00167 0.00004 101 12 H 1S -0.00011 0.00008 -0.00018 -0.00008 -0.00003 102 2S 0.00042 -0.00024 0.00038 0.00163 0.00004 103 13 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 104 2S -0.00013 0.00022 0.00057 0.00023 0.00025 105 2PX 0.00001 -0.00001 -0.00006 -0.00002 0.00003 106 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 107 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 108 3S 0.00067 -0.00136 -0.00373 -0.00121 -0.00146 109 3PX -0.00022 0.00035 0.00152 0.00036 0.00018 110 3PY -0.00011 0.00014 0.00053 0.00014 0.00053 111 3PZ -0.00013 0.00028 0.00049 0.00029 0.00011 112 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 113 4YY -0.00008 0.00014 0.00032 0.00011 0.00000 114 4ZZ -0.00007 0.00012 0.00036 0.00017 0.00014 115 4XY 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 116 4XZ 0.00003 -0.00003 -0.00005 -0.00002 -0.00003 117 4YZ 0.00003 -0.00003 -0.00002 0.00001 0.00000 118 14 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 119 2S -0.00007 0.00000 0.00000 0.00007 0.00000 120 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 121 2PY 0.00000 0.00002 0.00007 -0.00001 0.00000 122 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 123 3S 0.00025 0.00001 -0.00001 -0.00014 0.00050 124 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 125 3PY 0.00000 -0.00010 -0.00034 0.00003 0.00000 126 3PZ -0.00023 -0.00001 -0.00003 -0.00046 0.00033 127 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 128 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 129 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 130 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 132 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 134 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 135 16 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 136 2S 0.00010 0.00000 0.00002 0.00027 -0.00018 137 17 O 1S -0.00003 -0.00005 -0.00010 0.00006 0.00004 138 2S -0.00012 -0.00022 -0.00053 0.00031 0.00024 139 2PX 0.00001 0.00002 0.00006 -0.00003 0.00003 140 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 141 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 142 3S 0.00060 0.00139 0.00351 -0.00175 -0.00142 143 3PX -0.00020 -0.00036 -0.00145 0.00058 0.00017 144 3PY 0.00010 0.00014 0.00050 -0.00022 -0.00052 145 3PZ -0.00012 -0.00028 -0.00044 0.00036 0.00010 146 4XX -0.00005 -0.00010 -0.00010 0.00012 0.00010 147 4YY -0.00007 -0.00015 -0.00030 0.00016 0.00000 148 4ZZ -0.00006 -0.00012 -0.00033 0.00022 0.00014 149 4XY -0.00004 -0.00004 -0.00007 0.00002 0.00003 150 4XZ 0.00003 0.00003 0.00004 -0.00003 -0.00003 151 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 152 18 C 1S 0.71035 -0.67188 -0.14592 -0.09462 0.00025 153 2S 0.03564 -0.03437 -0.00806 -0.00492 -0.00018 154 2PX 0.00009 -0.00014 0.00012 -0.00007 0.00002 155 2PY 0.00002 0.00006 -0.00008 0.00000 0.00004 156 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 157 3S -0.01023 0.01776 0.01319 0.00360 0.00052 158 3PX -0.00051 0.00110 0.00259 0.00088 0.00003 159 3PY -0.00098 -0.00256 -0.00153 0.00069 0.00004 160 3PZ -0.00033 0.00046 0.00320 0.00076 0.00042 161 4XX -0.00645 0.00583 0.00117 0.00072 -0.00004 162 4YY -0.00675 0.00575 0.00109 0.00078 -0.00006 163 4ZZ -0.00645 0.00585 0.00108 0.00067 -0.00004 164 4XY -0.00006 -0.00001 -0.00015 -0.00011 0.00001 165 4XZ -0.00008 0.00009 -0.00005 -0.00007 0.00006 166 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 167 19 H 1S -0.00011 -0.00015 -0.00042 -0.00008 -0.00005 168 2S 0.00186 -0.00181 -0.00031 -0.00014 -0.00016 169 20 H 1S -0.00008 -0.00026 -0.00026 -0.00005 0.00001 170 2S 0.00198 -0.00206 -0.00018 -0.00030 0.00024 171 21 C 1S 0.67749 0.70464 0.13135 -0.11614 0.00025 172 2S 0.03396 0.03601 0.00730 -0.00611 -0.00017 173 2PX 0.00008 0.00015 -0.00013 -0.00005 0.00002 174 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 175 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 176 3S -0.00936 -0.01822 -0.01253 0.00554 0.00051 177 3PX -0.00045 -0.00112 -0.00244 0.00126 0.00003 178 3PY 0.00110 -0.00252 -0.00162 -0.00045 -0.00004 179 3PZ -0.00030 -0.00047 -0.00304 0.00122 0.00041 180 4XX -0.00616 -0.00613 -0.00106 0.00089 -0.00004 181 4YY -0.00647 -0.00606 -0.00097 0.00094 -0.00005 182 4ZZ -0.00616 -0.00615 -0.00098 0.00084 -0.00004 183 4XY 0.00006 -0.00001 -0.00014 0.00013 -0.00001 184 4XZ -0.00008 -0.00010 0.00004 -0.00007 0.00006 185 4YZ 0.00004 0.00000 -0.00013 0.00012 -0.00001 186 22 H 1S -0.00010 0.00026 0.00025 -0.00009 0.00001 187 2S 0.00188 0.00215 0.00014 -0.00032 0.00023 188 23 H 1S -0.00012 0.00014 0.00040 -0.00014 -0.00005 189 2S 0.00177 0.00189 0.00029 -0.00019 -0.00015 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.69046 -0.00162 0.00106 -0.09184 0.02766 2 2S -0.03505 0.00206 -0.00129 0.17564 -0.05303 3 2PX -0.00008 0.00094 -0.00080 -0.01144 0.00581 4 2PY 0.00029 -0.00019 -0.00087 -0.02831 0.01094 5 2PZ 0.00030 -0.00123 0.00064 -0.05055 0.00537 6 3S 0.01680 0.00145 0.00885 0.10904 -0.03560 7 3PX -0.00026 0.00114 -0.00281 0.00083 0.00033 8 3PY -0.00340 -0.00003 0.00000 -0.00133 0.00318 9 3PZ -0.00279 0.00032 -0.00615 -0.00076 0.00016 10 4XX 0.00634 0.00009 -0.00023 -0.00844 0.00268 11 4YY 0.00596 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ 0.00620 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 14 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 15 4YZ 0.00013 -0.00005 0.00009 -0.00012 -0.00017 16 2 C 1S 0.01316 -0.00220 0.00283 -0.09083 0.01510 17 2S 0.00063 0.00217 -0.00018 0.16945 -0.02983 18 2PX -0.00005 0.00174 -0.00173 -0.01461 0.01408 19 2PY -0.00005 -0.00066 -0.00046 -0.04658 0.00964 20 2PZ 0.00009 -0.00015 0.00041 0.01670 -0.01499 21 3S -0.00369 0.00811 -0.02414 0.13001 -0.01719 22 3PX -0.00001 0.00079 -0.00466 -0.00258 0.00144 23 3PY 0.00114 -0.00311 0.01141 -0.01294 -0.00028 24 3PZ -0.00111 -0.00202 -0.00118 -0.00367 -0.00732 25 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 26 4YY -0.00001 -0.00037 0.00083 0.00085 -0.00037 27 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 28 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 29 4XZ 0.00005 0.00003 -0.00010 0.00570 -0.00205 30 4YZ -0.00007 0.00001 0.00014 -0.00227 0.00148 31 3 C 1S -0.01360 -0.00220 -0.00285 -0.09083 0.01505 32 2S -0.00065 0.00218 0.00020 0.16945 -0.02974 33 2PX 0.00005 0.00174 0.00175 -0.01467 0.01410 34 2PY -0.00005 0.00066 -0.00046 0.04658 -0.00964 35 2PZ -0.00010 -0.00015 -0.00041 0.01666 -0.01499 36 3S 0.00376 0.00808 0.02418 0.13004 -0.01713 37 3PX 0.00002 0.00078 0.00466 -0.00260 0.00142 38 3PY 0.00116 0.00310 0.01141 0.01294 0.00027 39 3PZ 0.00115 -0.00203 0.00116 -0.00368 -0.00733 40 4XX 0.00013 0.00013 0.00001 -0.00594 0.00188 41 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 42 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 43 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 44 4XZ -0.00006 0.00003 0.00009 0.00570 -0.00205 45 4YZ -0.00007 -0.00001 0.00014 0.00228 -0.00148 46 4 C 1S 0.71351 -0.00162 -0.00106 -0.09183 0.02764 47 2S 0.03620 0.00205 0.00130 0.17564 -0.05299 48 2PX 0.00008 0.00094 0.00080 -0.01147 0.00582 49 2PY 0.00029 0.00019 -0.00087 0.02825 -0.01096 50 2PZ -0.00031 -0.00123 -0.00064 -0.05058 0.00536 51 3S -0.01706 0.00149 -0.00885 0.10902 -0.03558 52 3PX 0.00026 0.00115 0.00281 0.00083 0.00033 53 3PY -0.00337 0.00004 0.00001 0.00133 -0.00319 54 3PZ 0.00283 0.00031 0.00615 -0.00075 0.00016 55 4XX -0.00656 0.00009 0.00023 -0.00844 0.00268 56 4YY -0.00618 -0.00009 -0.00037 0.00290 -0.00093 57 4ZZ -0.00642 -0.00015 -0.00023 0.00103 0.00080 58 4XY -0.00004 0.00003 0.00002 -0.00047 0.00030 59 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 60 4YZ 0.00013 0.00005 0.00009 0.00012 0.00017 61 5 H 1S 0.00022 0.00030 -0.00023 0.03509 -0.01343 62 2S -0.00079 0.00016 0.00072 0.00135 -0.00329 63 6 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 64 2S 0.00083 0.00016 -0.00072 0.00135 -0.00330 65 7 C 1S 0.00004 -0.05692 0.04426 -0.02681 -0.12478 66 2S 0.00045 0.10589 -0.08751 0.05410 0.25052 67 2PX -0.00003 0.06061 -0.06088 -0.01601 0.01407 68 2PY 0.00003 -0.00986 -0.04422 -0.01434 -0.07146 69 2PZ 0.00021 0.04385 -0.04507 0.00182 -0.00953 70 3S -0.00394 0.03633 0.01201 0.03268 0.17747 71 3PX -0.00117 -0.00349 0.02172 -0.00392 -0.00559 72 3PY 0.00189 0.00076 -0.01849 -0.00248 -0.00956 73 3PZ -0.00244 -0.00646 0.03019 -0.00114 -0.00915 74 4XX 0.00009 0.00423 -0.00653 -0.00158 -0.01042 75 4YY 0.00008 -0.00144 0.00863 0.00141 0.00621 76 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 77 4XY -0.00005 0.00188 -0.00594 -0.00004 -0.00009 78 4XZ -0.00010 0.01134 -0.01153 -0.00049 0.00503 79 4YZ 0.00004 0.00107 -0.00373 -0.00095 -0.00227 80 8 H 1S -0.00013 0.01241 -0.01388 0.01617 0.06954 81 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 82 9 C 1S -0.00004 -0.05687 -0.04434 -0.02681 -0.12475 83 2S -0.00046 0.10580 0.08767 0.05410 0.25043 84 2PX 0.00004 0.06055 0.06097 -0.01602 0.01406 85 2PY 0.00002 0.00992 -0.04419 0.01435 0.07150 86 2PZ -0.00022 0.04377 0.04511 0.00181 -0.00962 87 3S 0.00397 0.03633 -0.01196 0.03271 0.17748 88 3PX 0.00119 -0.00347 -0.02172 -0.00391 -0.00557 89 3PY 0.00191 -0.00075 -0.01849 0.00249 0.00959 90 3PZ 0.00247 -0.00643 -0.03018 -0.00112 -0.00912 91 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 92 4YY -0.00009 -0.00143 -0.00863 0.00141 0.00622 93 4ZZ -0.00014 -0.00126 0.00162 -0.00085 -0.00708 94 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 95 4XZ 0.00010 0.01132 0.01155 -0.00050 0.00502 96 4YZ 0.00003 -0.00107 -0.00372 0.00095 0.00227 97 10 H 1S 0.00014 0.01240 0.01390 0.01617 0.06953 98 2S 0.00108 -0.00543 -0.01044 0.00405 0.01114 99 11 H 1S 0.00000 0.00049 0.00093 0.03695 -0.00500 100 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 -0.00092 0.03694 -0.00503 102 2S -0.00002 0.00151 -0.00347 0.00571 -0.00021 103 13 O 1S -0.00001 -0.13079 0.15217 0.00874 0.01666 104 2S -0.00010 0.28313 -0.33372 -0.02044 -0.03952 105 2PX -0.00005 -0.01174 0.01914 -0.02294 -0.13347 106 2PY -0.00003 -0.08703 0.06060 0.00894 0.03454 107 2PZ 0.00005 -0.02446 0.03103 -0.00871 -0.08501 108 3S 0.00132 0.28656 -0.35972 -0.02059 -0.04322 109 3PX -0.00044 -0.00341 0.01862 -0.01059 -0.06057 110 3PY -0.00021 -0.05254 0.03650 0.00388 0.01468 111 3PZ -0.00039 -0.01121 0.02086 -0.00436 -0.03989 112 4XX 0.00008 -0.00064 -0.00054 0.00086 0.00155 113 4YY 0.00001 0.00724 0.00071 -0.00121 -0.00572 114 4ZZ 0.00001 -0.00547 0.00450 0.00057 0.00332 115 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 116 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 117 4YZ 0.00004 0.00203 -0.00255 0.00086 0.00752 118 14 C 1S 0.00000 -0.08378 -0.00003 0.01970 0.11339 119 2S 0.00000 0.16131 0.00006 -0.04075 -0.23762 120 2PX 0.00000 -0.07989 -0.00001 0.00552 -0.00194 121 2PY -0.00001 0.00009 -0.12924 0.00000 -0.00006 122 2PZ 0.00000 -0.03332 0.00001 0.00182 -0.01807 123 3S 0.00001 0.02817 0.00000 -0.02453 -0.16899 124 3PX -0.00001 0.01394 0.00001 -0.00166 -0.01304 125 3PY 0.00014 0.00000 -0.00704 0.00000 -0.00001 126 3PZ 0.00001 0.00248 0.00001 0.00090 -0.00530 127 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 128 4YY 0.00000 0.00729 0.00001 -0.00134 -0.00340 129 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 130 4XY -0.00001 -0.00002 0.02357 0.00000 0.00001 131 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 132 4YZ 0.00003 -0.00001 0.00928 0.00000 0.00000 133 15 H 1S 0.00000 0.02520 0.00001 -0.00996 -0.06750 134 2S 0.00001 -0.00134 0.00000 -0.00091 -0.01200 135 16 H 1S 0.00000 0.02480 0.00002 -0.01054 -0.07837 136 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 137 17 O 1S 0.00001 -0.13061 -0.15232 0.00875 0.01668 138 2S 0.00011 0.28272 0.33406 -0.02047 -0.03954 139 2PX 0.00005 -0.01176 -0.01920 -0.02293 -0.13333 140 2PY -0.00003 0.08692 0.06069 -0.00895 -0.03455 141 2PZ -0.00005 -0.02444 -0.03107 -0.00870 -0.08490 142 3S -0.00138 0.28616 0.36011 -0.02065 -0.04330 143 3PX 0.00045 -0.00341 -0.01865 -0.01058 -0.06050 144 3PY -0.00023 0.05249 0.03657 -0.00389 -0.01470 145 3PZ 0.00039 -0.01120 -0.02088 -0.00435 -0.03984 146 4XX -0.00007 -0.00064 0.00054 0.00087 0.00156 147 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 148 4ZZ 0.00000 -0.00547 -0.00451 0.00058 0.00332 149 4XY 0.00003 0.00206 -0.00030 -0.00232 -0.01287 150 4XZ -0.00001 0.00669 0.00751 0.00055 0.00489 151 4YZ 0.00004 -0.00203 -0.00255 -0.00086 -0.00751 152 18 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 153 2S 0.00018 0.00221 -0.00291 0.15995 -0.03377 154 2PX 0.00002 0.00109 -0.00093 0.02348 0.00350 155 2PY 0.00003 -0.00046 -0.00039 -0.01945 0.00477 156 2PZ 0.00008 0.00003 0.00028 0.02745 -0.00890 157 3S -0.00037 -0.00406 0.01572 0.11480 -0.03571 158 3PX 0.00003 -0.00391 0.00929 0.00065 -0.00035 159 3PY 0.00019 0.00020 -0.00659 -0.00432 -0.00036 160 3PZ -0.00036 -0.00046 0.00062 0.00303 -0.00252 161 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 162 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 163 4ZZ 0.00003 0.00026 -0.00025 -0.00009 0.00003 164 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 165 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 166 4YZ 0.00005 0.00007 -0.00013 0.00008 0.00002 167 19 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 168 2S 0.00009 -0.00142 0.00301 0.00393 -0.00229 169 20 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 170 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 171 21 C 1S 0.00019 -0.00040 -0.00005 -0.08489 0.01845 172 2S -0.00019 0.00221 0.00292 0.15995 -0.03375 173 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 174 2PY 0.00003 0.00046 -0.00039 0.01950 -0.00480 175 2PZ -0.00008 0.00003 -0.00028 0.02741 -0.00888 176 3S 0.00039 -0.00405 -0.01573 0.11480 -0.03569 177 3PX -0.00003 -0.00389 -0.00930 0.00065 -0.00035 178 3PY 0.00019 -0.00019 -0.00660 0.00433 0.00036 179 3PZ 0.00037 -0.00046 -0.00060 0.00302 -0.00253 180 4XX -0.00004 0.00020 0.00022 -0.00109 0.00101 181 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 182 4ZZ -0.00003 0.00026 0.00026 -0.00010 0.00003 183 4XY -0.00001 0.00015 -0.00021 -0.00007 0.00015 184 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 185 4YZ 0.00005 -0.00008 -0.00013 -0.00008 -0.00002 186 22 H 1S 0.00000 0.00076 0.00135 0.03969 -0.00617 187 2S 0.00024 0.00038 0.00024 0.00578 0.00201 188 23 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 189 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 1 1 C 1S 0.10623 -0.06312 0.00400 -0.04830 -0.06565 2 2S -0.20693 0.12607 -0.00652 0.09814 0.13441 3 2PX -0.01161 -0.01283 0.00191 -0.00088 0.01184 4 2PY 0.05075 0.07619 0.00060 0.06200 0.08478 5 2PZ 0.00453 -0.05691 -0.00505 -0.01328 -0.01746 6 3S -0.14960 0.07287 -0.00991 0.07453 0.09844 7 3PX -0.00588 0.00392 0.00028 0.00547 0.00890 8 3PY 0.00539 0.02420 0.00029 0.01614 0.03218 9 3PZ -0.00676 0.00812 0.00101 0.01104 0.01448 10 4XX 0.00960 -0.00422 0.00026 -0.00309 -0.00408 11 4YY -0.00498 -0.00623 0.00001 -0.00451 -0.00599 12 4ZZ 0.00307 0.00540 0.00065 0.00166 0.00266 13 4XY -0.00111 -0.00055 -0.00029 0.00065 0.00209 14 4XZ -0.00307 0.00450 -0.00056 0.00306 0.00270 15 4YZ -0.00148 -0.00490 0.00012 -0.00013 -0.00034 16 2 C 1S 0.01108 -0.12384 -0.00143 -0.02141 -0.01666 17 2S -0.02082 0.24001 0.00196 0.04445 0.03371 18 2PX -0.05210 -0.01853 0.00995 0.01740 0.08370 19 2PY 0.01243 -0.00644 -0.00240 -0.00621 -0.00163 20 2PZ -0.09375 0.01782 -0.00585 0.08366 0.12429 21 3S -0.02234 0.20502 0.00933 0.04142 0.03932 22 3PX -0.00830 -0.00453 0.00047 0.00298 0.02182 23 3PY 0.00892 -0.00114 -0.00470 0.00032 -0.00142 24 3PZ -0.01619 -0.00331 -0.00342 0.02813 0.02694 25 4XX 0.00488 -0.00730 -0.00114 -0.00467 -0.00497 26 4YY -0.00067 -0.00066 0.00007 0.00061 0.00076 27 4ZZ -0.00141 -0.00083 -0.00008 0.00134 0.00141 28 4XY 0.00413 0.00285 -0.00111 -0.00090 -0.00274 29 4XZ 0.00257 0.00642 -0.00095 0.00057 -0.00398 30 4YZ 0.00795 -0.00210 0.00051 -0.00333 -0.00518 31 3 C 1S 0.01113 0.12383 -0.00142 0.02133 0.01672 32 2S -0.02093 -0.24000 0.00193 -0.04429 -0.03382 33 2PX -0.05209 0.01859 0.00998 -0.01738 -0.08375 34 2PY -0.01257 -0.00644 0.00241 -0.00638 -0.00177 35 2PZ -0.09371 -0.01780 -0.00586 -0.08366 -0.12423 36 3S -0.02242 -0.20502 0.00936 -0.04128 -0.03942 37 3PX -0.00829 0.00454 0.00047 -0.00298 -0.02183 38 3PY -0.00894 -0.00113 0.00472 0.00026 -0.00145 39 3PZ -0.01617 0.00332 -0.00343 -0.02815 -0.02692 40 4XX 0.00489 0.00729 -0.00114 0.00467 0.00498 41 4YY -0.00069 0.00066 0.00007 -0.00062 -0.00077 42 4ZZ -0.00140 0.00084 -0.00008 -0.00135 -0.00141 43 4XY -0.00412 0.00285 0.00111 -0.00090 -0.00273 44 4XZ 0.00258 -0.00642 -0.00095 -0.00057 0.00399 45 4YZ -0.00795 -0.00210 -0.00051 -0.00333 -0.00518 46 4 C 1S 0.10625 0.06307 0.00400 0.04835 0.06564 47 2S -0.20696 -0.12598 -0.00653 -0.09825 -0.13437 48 2PX -0.01156 0.01277 0.00192 0.00078 -0.01194 49 2PY -0.05073 0.07627 -0.00059 0.06189 0.08482 50 2PZ 0.00461 0.05684 -0.00505 0.01315 0.01741 51 3S -0.14964 -0.07281 -0.00995 -0.07461 -0.09842 52 3PX -0.00587 -0.00394 0.00029 -0.00550 -0.00894 53 3PY -0.00540 0.02419 -0.00029 0.01609 0.03217 54 3PZ -0.00675 -0.00814 0.00103 -0.01108 -0.01451 55 4XX 0.00960 0.00421 0.00026 0.00310 0.00408 56 4YY -0.00497 0.00622 0.00001 0.00451 0.00600 57 4ZZ 0.00307 -0.00539 0.00065 -0.00166 -0.00266 58 4XY 0.00113 -0.00056 0.00029 0.00065 0.00208 59 4XZ -0.00307 -0.00449 -0.00056 -0.00306 -0.00270 60 4YZ 0.00149 -0.00492 -0.00012 -0.00014 -0.00036 61 5 H 1S -0.06028 0.03700 -0.00390 0.04612 0.06533 62 2S -0.01165 0.00209 -0.00250 0.01538 0.02003 63 6 H 1S -0.06029 -0.03697 -0.00391 -0.04617 -0.06532 64 2S -0.01166 -0.00208 -0.00250 -0.01540 -0.02002 65 7 C 1S 0.00174 -0.01293 -0.06738 0.08899 -0.04429 66 2S -0.00364 0.02435 0.13614 -0.18391 0.08984 67 2PX -0.00413 -0.01290 -0.08228 -0.01906 0.01217 68 2PY 0.00113 0.01631 -0.14885 -0.12297 0.06072 69 2PZ -0.00958 0.00038 -0.09430 0.01961 0.00106 70 3S -0.00389 0.03257 0.12076 -0.17273 0.10047 71 3PX -0.00273 -0.00415 -0.02112 0.01073 0.00594 72 3PY -0.00055 -0.00232 -0.02744 -0.02810 0.01108 73 3PZ -0.00227 0.00541 -0.02661 0.01791 0.00355 74 4XX 0.00085 -0.00051 -0.01165 0.00360 -0.00221 75 4YY -0.00005 -0.00106 0.00676 0.00673 -0.00334 76 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 0.00093 77 4XY -0.00031 -0.00114 -0.00835 -0.00292 0.00201 78 4XZ 0.00024 -0.00031 -0.00654 -0.00770 0.00376 79 4YZ -0.00009 -0.00037 -0.00739 0.00401 -0.00077 80 8 H 1S 0.00349 0.01588 0.05601 -0.11180 0.04873 81 2S 0.00437 0.00905 0.01644 -0.04744 0.01812 82 9 C 1S 0.00174 0.01290 -0.06750 -0.08896 0.04425 83 2S -0.00364 -0.02428 0.13638 0.18384 -0.08975 84 2PX -0.00413 0.01294 -0.08222 0.01911 -0.01219 85 2PY -0.00114 0.01633 0.14865 -0.12306 0.06080 86 2PZ -0.00958 -0.00040 -0.09436 -0.01952 -0.00116 87 3S -0.00390 -0.03254 0.12099 0.17268 -0.10040 88 3PX -0.00272 0.00415 -0.02112 -0.01072 -0.00594 89 3PY 0.00054 -0.00231 0.02741 -0.02813 0.01109 90 3PZ -0.00227 -0.00542 -0.02662 -0.01788 -0.00358 91 4XX 0.00086 0.00050 -0.01166 -0.00358 0.00220 92 4YY -0.00005 0.00106 0.00675 -0.00673 0.00334 93 4ZZ -0.00072 0.00001 -0.00618 0.00038 -0.00093 94 4XY 0.00031 -0.00114 0.00834 -0.00292 0.00201 95 4XZ 0.00024 0.00031 -0.00653 0.00770 -0.00377 96 4YZ 0.00009 -0.00037 0.00738 0.00401 -0.00077 97 10 H 1S 0.00349 -0.01586 0.05614 0.11176 -0.04868 98 2S 0.00438 -0.00904 0.01649 0.04742 -0.01811 99 11 H 1S -0.00370 -0.07761 0.00069 -0.01211 -0.01486 100 2S -0.00328 -0.01834 -0.00131 -0.00150 -0.00674 101 12 H 1S -0.00366 0.07762 0.00070 0.01221 0.01479 102 2S -0.00327 0.01835 -0.00130 0.00154 0.00671 103 13 O 1S -0.00040 0.00740 0.06975 -0.02378 0.01372 104 2S 0.00086 -0.01624 -0.16282 0.05619 -0.03035 105 2PX 0.01219 -0.01780 0.10134 0.18339 -0.10577 106 2PY -0.00340 0.00707 -0.08535 -0.05088 0.02911 107 2PZ 0.00148 -0.00517 0.04063 0.12356 -0.06103 108 3S 0.00176 -0.02374 -0.21434 0.06902 -0.04978 109 3PX 0.00513 -0.00622 0.04077 0.08587 -0.04658 110 3PY -0.00171 0.00426 -0.04648 -0.02029 0.01392 111 3PZ -0.00044 -0.00188 0.01502 0.06028 -0.02587 112 4XX -0.00036 0.00108 0.00066 -0.00274 0.00225 113 4YY 0.00037 -0.00002 0.00964 0.00355 -0.00122 114 4ZZ -0.00016 0.00088 -0.00013 -0.00464 0.00289 115 4XY -0.00100 0.00056 -0.00459 -0.00760 0.00410 116 4XZ 0.00018 0.00028 0.00005 -0.00575 0.00240 117 4YZ -0.00007 0.00012 0.00057 -0.00444 0.00203 118 14 C 1S -0.00900 0.00002 -0.12549 0.00009 -0.00005 119 2S 0.01868 -0.00005 0.26473 -0.00018 0.00011 120 2PX 0.00190 0.00000 0.08970 -0.00014 0.00009 121 2PY 0.00000 -0.02033 0.00013 0.19130 -0.10743 122 2PZ -0.00114 0.00000 0.02935 -0.00006 0.00002 123 3S 0.01547 -0.00003 0.24902 -0.00019 0.00012 124 3PX 0.00179 0.00000 0.03687 -0.00004 0.00003 125 3PY 0.00000 -0.00352 0.00004 0.05012 -0.02906 126 3PZ -0.00125 0.00000 0.00547 -0.00001 0.00000 127 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 128 4YY 0.00018 0.00000 -0.01318 0.00001 -0.00001 129 4ZZ -0.00018 0.00000 0.00618 -0.00001 0.00001 130 4XY 0.00000 0.00231 -0.00001 -0.01687 0.00931 131 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 132 4YZ 0.00000 0.00098 0.00000 -0.00348 0.00232 133 15 H 1S 0.00636 -0.00001 0.11736 -0.00009 0.00007 134 2S 0.00074 0.00000 0.03372 -0.00004 0.00002 135 16 H 1S 0.00563 -0.00002 0.11788 -0.00011 0.00006 136 2S 0.00069 0.00000 0.03918 -0.00005 0.00002 137 17 O 1S -0.00040 -0.00740 0.06978 0.02372 -0.01368 138 2S 0.00086 0.01625 -0.16288 -0.05604 0.03024 139 2PX 0.01219 0.01775 0.10104 -0.18347 0.10583 140 2PY 0.00340 0.00706 0.08528 -0.05101 0.02920 141 2PZ 0.00148 0.00512 0.04042 -0.12352 0.06098 142 3S 0.00177 0.02377 -0.21442 -0.06884 0.04964 143 3PX 0.00513 0.00620 0.04065 -0.08591 0.04661 144 3PY 0.00171 0.00426 0.04645 -0.02037 0.01398 145 3PZ -0.00045 0.00185 0.01493 -0.06026 0.02585 146 4XX -0.00036 -0.00108 0.00066 0.00275 -0.00226 147 4YY 0.00037 0.00002 0.00964 -0.00356 0.00123 148 4ZZ -0.00016 -0.00088 -0.00012 0.00464 -0.00289 149 4XY 0.00100 0.00056 0.00458 -0.00761 0.00411 150 4XZ 0.00018 -0.00027 0.00006 0.00576 -0.00240 151 4YZ 0.00006 0.00011 -0.00057 -0.00443 0.00203 152 18 C 1S -0.11057 -0.06887 0.01224 0.03305 0.09313 153 2S 0.21316 0.13374 -0.02379 -0.06822 -0.18832 154 2PX -0.01339 0.02892 0.01597 0.00114 0.01618 155 2PY -0.03717 0.06706 0.00487 -0.03373 -0.09452 156 2PZ -0.01859 0.03264 -0.00232 0.01852 0.01676 157 3S 0.18642 0.10954 -0.02836 -0.05817 -0.18519 158 3PX -0.00303 0.00106 0.00733 0.00234 0.00800 159 3PY -0.00610 0.01619 -0.00043 -0.01280 -0.03925 160 3PZ -0.00680 0.00446 -0.00203 0.00839 0.01290 161 4XX -0.00239 0.00239 0.00072 -0.00101 -0.00230 162 4YY 0.00371 -0.00769 -0.00060 0.00372 0.01034 163 4ZZ -0.00301 0.00347 0.00014 -0.00022 -0.00214 164 4XY -0.00093 0.00242 0.00011 0.00031 0.00186 165 4XZ -0.00305 0.00336 0.00019 0.00215 0.00334 166 4YZ -0.00126 0.00257 0.00009 0.00180 0.00214 167 19 H 1S 0.06863 0.04509 -0.01414 -0.02861 -0.08878 168 2S 0.01636 0.00859 -0.00340 -0.01098 -0.03295 169 20 H 1S 0.07128 0.04458 -0.00440 -0.04033 -0.09042 170 2S 0.01672 0.01068 0.00245 -0.01904 -0.03190 171 21 C 1S -0.11053 0.06892 0.01227 -0.03302 -0.09316 172 2S 0.21308 -0.13384 -0.02386 0.06816 0.18838 173 2PX -0.01342 -0.02897 0.01597 -0.00109 -0.01620 174 2PY 0.03718 0.06698 -0.00484 -0.03380 -0.09449 175 2PZ -0.01866 -0.03271 -0.00232 -0.01842 -0.01662 176 3S 0.18634 -0.10962 -0.02845 0.05810 0.18525 177 3PX -0.00303 -0.00106 0.00732 -0.00233 -0.00801 178 3PY 0.00609 0.01618 0.00043 -0.01282 -0.03925 179 3PZ -0.00681 -0.00448 -0.00205 -0.00835 -0.01284 180 4XX -0.00239 -0.00240 0.00072 0.00101 0.00229 181 4YY 0.00372 0.00770 -0.00059 -0.00371 -0.01033 182 4ZZ -0.00301 -0.00347 0.00014 0.00022 0.00214 183 4XY 0.00093 0.00241 -0.00011 0.00030 0.00187 184 4XZ -0.00305 -0.00336 0.00019 -0.00214 -0.00334 185 4YZ 0.00124 0.00255 -0.00009 0.00180 0.00217 186 22 H 1S 0.07126 -0.04462 -0.00444 0.04030 0.09045 187 2S 0.01671 -0.01069 0.00243 0.01903 0.03192 188 23 H 1S 0.06859 -0.04512 -0.01417 0.02857 0.08881 189 2S 0.01635 -0.00859 -0.00341 0.01096 0.03296 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05845 0.01091 0.00231 -0.00660 0.06596 2 2S -0.11866 -0.02270 -0.00926 0.01362 -0.13624 3 2PX -0.03669 -0.02237 0.04202 0.07596 -0.03235 4 2PY 0.13432 0.00825 0.00201 0.11895 -0.07724 5 2PZ -0.11867 -0.05577 0.02886 0.16560 -0.08014 6 3S -0.10306 -0.02507 0.00655 0.02694 -0.13747 7 3PX -0.01231 -0.00564 0.02138 0.02398 -0.01681 8 3PY 0.03053 0.00050 -0.00082 0.03603 -0.02321 9 3PZ -0.03835 -0.01642 0.00096 0.05350 -0.04402 10 4XX 0.00366 0.00084 0.00057 0.00135 0.00218 11 4YY -0.00402 -0.00138 -0.00072 0.00242 0.00883 12 4ZZ 0.00656 0.00074 0.00003 0.00106 -0.00151 13 4XY -0.00205 -0.00071 -0.00017 0.00033 -0.00428 14 4XZ -0.00164 -0.00084 -0.00177 0.00235 -0.00538 15 4YZ -0.00622 -0.00037 0.00056 -0.00215 -0.01051 16 2 C 1S -0.10190 -0.01260 0.00929 -0.00853 -0.05984 17 2S 0.20612 0.02574 -0.01817 0.01988 0.12488 18 2PX 0.00488 -0.01666 0.03679 0.02432 0.01413 19 2PY 0.07417 -0.02933 0.01539 0.20215 0.11460 20 2PZ -0.00526 0.01582 -0.02808 -0.00693 -0.07700 21 3S 0.19021 0.02823 -0.02649 0.02167 0.13284 22 3PX 0.00390 -0.01202 0.01483 0.00521 0.00401 23 3PY 0.03168 -0.01516 0.01012 0.08184 0.04980 24 3PZ -0.01130 0.00517 -0.00888 0.00103 -0.04249 25 4XX -0.00825 -0.00105 0.00208 -0.00014 -0.00657 26 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 27 4ZZ -0.00814 -0.00228 0.00145 0.00172 -0.01136 28 4XY 0.00176 0.00014 -0.00179 -0.00068 0.00207 29 4XZ -0.00022 0.00117 -0.00056 0.00175 -0.00372 30 4YZ 0.00057 -0.00018 0.00157 0.00196 0.00129 31 3 C 1S -0.10191 -0.01257 0.00926 -0.00854 0.05986 32 2S 0.20614 0.02569 -0.01809 0.01990 -0.12491 33 2PX 0.00491 -0.01669 0.03681 0.02448 -0.01431 34 2PY -0.07417 0.02938 -0.01545 -0.20210 0.11459 35 2PZ -0.00518 0.01584 -0.02818 -0.00674 0.07697 36 3S 0.19025 0.02819 -0.02648 0.02167 -0.13291 37 3PX 0.00391 -0.01204 0.01483 0.00526 -0.00408 38 3PY -0.03168 0.01518 -0.01016 -0.08185 0.04978 39 3PZ -0.01126 0.00518 -0.00892 0.00111 0.04248 40 4XX -0.00824 -0.00105 0.00208 -0.00014 0.00658 41 4YY 0.00398 0.00035 0.00028 0.00246 -0.01070 42 4ZZ -0.00814 -0.00227 0.00144 0.00172 0.01135 43 4XY -0.00177 -0.00014 0.00179 0.00068 0.00209 44 4XZ -0.00022 0.00117 -0.00056 0.00176 0.00372 45 4YZ -0.00058 0.00018 -0.00157 -0.00197 0.00132 46 4 C 1S 0.05845 0.01089 0.00237 -0.00660 -0.06596 47 2S -0.11865 -0.02265 -0.00938 0.01362 0.13623 48 2PX -0.03657 -0.02235 0.04201 0.07607 0.03240 49 2PY -0.13447 -0.00835 -0.00187 -0.11871 -0.07719 50 2PZ -0.11854 -0.05575 0.02882 0.16570 0.08027 51 3S -0.10309 -0.02501 0.00649 0.02698 0.13749 52 3PX -0.01228 -0.00562 0.02136 0.02402 0.01681 53 3PY -0.03059 -0.00053 0.00088 -0.03594 -0.02316 54 3PZ -0.03831 -0.01640 0.00090 0.05352 0.04405 55 4XX 0.00366 0.00083 0.00058 0.00135 -0.00216 56 4YY -0.00401 -0.00138 -0.00071 0.00242 -0.00885 57 4ZZ 0.00655 0.00074 0.00002 0.00106 0.00153 58 4XY 0.00205 0.00071 0.00017 -0.00033 -0.00427 59 4XZ -0.00165 -0.00084 -0.00177 0.00235 0.00540 60 4YZ 0.00623 0.00036 -0.00056 0.00215 -0.01049 61 5 H 1S -0.06479 -0.03303 0.01764 0.11823 -0.12806 62 2S -0.02650 -0.02056 0.01790 0.07923 -0.07731 63 6 H 1S -0.06479 -0.03300 0.01755 0.11823 0.12809 64 2S -0.02651 -0.02055 0.01786 0.07923 0.07734 65 7 C 1S 0.00876 0.00677 -0.00868 0.00118 -0.00729 66 2S -0.01976 -0.01226 0.01789 -0.00209 0.01262 67 2PX -0.02563 0.05776 -0.10457 0.03588 -0.06164 68 2PY 0.04665 -0.21739 -0.01413 -0.03978 0.01432 69 2PZ 0.00644 0.13493 0.04032 0.00950 -0.05812 70 3S -0.00685 -0.03722 0.02135 -0.00964 0.02723 71 3PX -0.00770 0.01420 -0.04871 0.01174 -0.01898 72 3PY 0.01445 -0.06582 -0.00108 -0.01151 0.00623 73 3PZ 0.00645 0.04206 0.02314 0.00168 -0.00907 74 4XX 0.00114 0.00186 -0.01051 0.00125 -0.00207 75 4YY -0.00084 -0.00060 0.00177 0.00001 0.00144 76 4ZZ 0.00139 -0.00465 0.00662 -0.00177 0.00026 77 4XY 0.00099 -0.00713 0.00139 -0.00408 -0.00666 78 4XZ -0.00104 0.00106 0.00002 0.00121 -0.00357 79 4YZ 0.00077 -0.00165 -0.00161 0.00002 -0.00634 80 8 H 1S 0.00740 -0.12870 0.00786 -0.01868 0.05137 81 2S 0.00513 -0.08381 0.00859 -0.00894 0.04026 82 9 C 1S 0.00885 0.00678 -0.00869 0.00120 0.00725 83 2S -0.01995 -0.01228 0.01790 -0.00212 -0.01252 84 2PX -0.02568 0.05774 -0.10457 0.03586 0.06155 85 2PY -0.04652 0.21743 0.01417 0.03979 0.01433 86 2PZ 0.00652 0.13477 0.04027 0.00948 0.05782 87 3S -0.00701 -0.03717 0.02146 -0.00966 -0.02713 88 3PX -0.00770 0.01422 -0.04868 0.01173 0.01897 89 3PY -0.01442 0.06586 0.00113 0.01150 0.00623 90 3PZ 0.00649 0.04205 0.02318 0.00170 0.00897 91 4XX 0.00114 0.00186 -0.01050 0.00125 0.00205 92 4YY -0.00083 -0.00059 0.00177 0.00001 -0.00143 93 4ZZ 0.00139 -0.00466 0.00661 -0.00177 -0.00025 94 4XY -0.00099 0.00714 -0.00139 0.00409 -0.00666 95 4XZ -0.00105 0.00106 0.00003 0.00121 0.00358 96 4YZ -0.00077 0.00165 0.00161 -0.00003 -0.00633 97 10 H 1S 0.00727 -0.12866 0.00787 -0.01869 -0.05119 98 2S 0.00506 -0.08378 0.00863 -0.00894 -0.04013 99 11 H 1S 0.11594 -0.00616 0.00314 0.11393 -0.12716 100 2S 0.05033 -0.00715 0.00339 0.06905 -0.07881 101 12 H 1S 0.11594 -0.00611 0.00307 0.11394 0.12718 102 2S 0.05033 -0.00711 0.00335 0.06908 0.07882 103 13 O 1S -0.00713 0.03099 -0.01201 0.01354 0.00504 104 2S 0.01757 -0.07135 0.02256 -0.03029 -0.01039 105 2PX 0.00042 -0.02481 -0.07674 0.00504 0.09819 106 2PY 0.02712 -0.20567 0.02760 -0.06728 -0.01468 107 2PZ 0.01263 0.03923 0.21118 -0.02048 0.04814 108 3S 0.01958 -0.10267 0.05790 -0.05110 -0.02816 109 3PX 0.00314 -0.02185 -0.04789 -0.00030 0.05228 110 3PY 0.01602 -0.12149 0.01157 -0.03850 -0.00477 111 3PZ 0.00767 0.01901 0.11918 -0.01130 0.02392 112 4XX 0.00185 -0.00788 0.00095 -0.00238 0.00099 113 4YY -0.00183 0.01784 -0.00218 0.00564 0.00138 114 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 0.00028 115 4XY -0.00171 0.00926 0.00575 0.00109 -0.00433 116 4XZ 0.00006 -0.00312 0.00350 -0.00141 -0.00055 117 4YZ -0.00200 0.00441 -0.01510 0.00350 -0.00188 118 14 C 1S -0.00169 0.00800 0.00614 -0.00293 0.00002 119 2S 0.00472 -0.01626 -0.01167 0.00569 -0.00004 120 2PX 0.01516 -0.20377 -0.11770 -0.04147 -0.00016 121 2PY -0.00009 -0.00009 -0.00005 -0.00003 0.09020 122 2PZ 0.01694 -0.04308 0.34131 -0.05997 0.00020 123 3S 0.00453 -0.03590 -0.02012 0.00545 -0.00007 124 3PX 0.00585 -0.06428 -0.04604 -0.01729 -0.00006 125 3PY -0.00003 -0.00004 -0.00001 -0.00001 0.03621 126 3PZ 0.00686 -0.01505 0.14602 -0.02878 0.00009 127 4XX -0.00153 0.01012 -0.00514 0.00337 -0.00001 128 4YY 0.00064 0.00082 0.00161 -0.00071 0.00001 129 4ZZ 0.00033 -0.00857 0.00266 -0.00255 0.00000 130 4XY 0.00001 0.00000 0.00000 0.00000 -0.00457 131 4XZ -0.00154 0.01018 0.00344 0.00243 0.00001 132 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00103 133 15 H 1S 0.00258 -0.07566 -0.15168 0.00265 -0.00015 134 2S 0.00192 -0.05464 -0.09212 -0.00217 -0.00010 135 16 H 1S 0.00990 -0.05252 0.14693 -0.03200 0.00006 136 2S 0.00325 -0.03539 0.09049 -0.01699 0.00005 137 17 O 1S -0.00715 0.03099 -0.01198 0.01354 -0.00508 138 2S 0.01762 -0.07134 0.02251 -0.03028 0.01046 139 2PX 0.00061 -0.02467 -0.07650 0.00505 -0.09811 140 2PY -0.02705 0.20558 -0.02748 0.06722 -0.01479 141 2PZ 0.01279 0.03921 0.21107 -0.02043 -0.04788 142 3S 0.01963 -0.10268 0.05776 -0.05110 0.02829 143 3PX 0.00323 -0.02177 -0.04774 -0.00029 -0.05224 144 3PY -0.01599 0.12142 -0.01151 0.03846 -0.00483 145 3PZ 0.00775 0.01899 0.11911 -0.01127 -0.02377 146 4XX 0.00184 -0.00787 0.00095 -0.00237 -0.00100 147 4YY -0.00182 0.01783 -0.00217 0.00563 -0.00139 148 4ZZ 0.00041 -0.00772 -0.00410 -0.00093 -0.00027 149 4XY 0.00172 -0.00926 -0.00574 -0.00109 -0.00433 150 4XZ 0.00005 -0.00312 0.00349 -0.00141 0.00056 151 4YZ 0.00200 -0.00441 0.01509 -0.00349 -0.00186 152 18 C 1S 0.04071 0.00055 -0.00048 -0.00253 0.04568 153 2S -0.08234 -0.00018 0.00108 0.00466 -0.09251 154 2PX 0.08039 -0.00160 0.02407 -0.06519 0.09572 155 2PY 0.07821 -0.00865 0.00005 0.09203 -0.03419 156 2PZ 0.07201 0.04598 -0.05563 -0.09592 0.05673 157 3S -0.08202 -0.00459 0.00444 0.01095 -0.12494 158 3PX 0.02709 -0.00452 0.01233 -0.02441 0.04115 159 3PY 0.02370 -0.00286 0.00032 0.03837 -0.01617 160 3PZ 0.02412 0.01340 -0.02145 -0.03972 0.02445 161 4XX 0.00244 0.00037 -0.00036 0.00149 -0.00162 162 4YY -0.00226 0.00009 0.00018 0.00061 0.00758 163 4ZZ 0.00247 -0.00067 0.00084 0.00204 -0.00238 164 4XY 0.00349 -0.00053 0.00023 0.00268 0.00844 165 4XZ 0.00678 0.00193 -0.00112 -0.00538 0.00581 166 4YZ 0.00370 0.00018 -0.00057 0.00210 0.00562 167 19 H 1S -0.04630 0.00433 -0.01774 0.03891 -0.08944 168 2S -0.02121 0.00129 -0.01083 0.02754 -0.05303 169 20 H 1S -0.04273 -0.02718 0.03111 0.06034 -0.06694 170 2S -0.02046 -0.02296 0.02216 0.03978 -0.03633 171 21 C 1S 0.04069 0.00054 -0.00046 -0.00254 -0.04567 172 2S -0.08230 -0.00014 0.00104 0.00469 0.09251 173 2PX 0.08045 -0.00161 0.02410 -0.06514 -0.09611 174 2PY -0.07809 0.00871 -0.00012 -0.09221 -0.03439 175 2PZ 0.07208 0.04595 -0.05562 -0.09580 -0.05631 176 3S -0.08200 -0.00456 0.00441 0.01097 0.12495 177 3PX 0.02709 -0.00454 0.01236 -0.02438 -0.04130 178 3PY -0.02367 0.00288 -0.00034 -0.03843 -0.01625 179 3PZ 0.02414 0.01339 -0.02145 -0.03970 -0.02426 180 4XX 0.00246 0.00037 -0.00037 0.00148 0.00161 181 4YY -0.00227 0.00009 0.00018 0.00060 -0.00756 182 4ZZ 0.00247 -0.00067 0.00084 0.00206 0.00236 183 4XY -0.00348 0.00053 -0.00023 -0.00269 0.00844 184 4XZ 0.00679 0.00193 -0.00111 -0.00537 -0.00583 185 4YZ -0.00369 -0.00018 0.00057 -0.00210 0.00562 186 22 H 1S -0.04273 -0.02715 0.03107 0.06041 0.06678 187 2S -0.02046 -0.02293 0.02213 0.03981 0.03622 188 23 H 1S -0.04627 0.00437 -0.01780 0.03885 0.08966 189 2S -0.02120 0.00131 -0.01086 0.02751 0.05319 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00285 0.02758 0.00239 -0.00473 0.00868 2 2S 0.00878 -0.05873 -0.00483 0.00974 -0.02298 3 2PX 0.02577 -0.02509 0.03926 -0.00451 0.08806 4 2PY -0.06097 -0.03432 -0.00965 0.19359 0.01406 5 2PZ 0.00878 -0.04825 -0.01798 -0.17692 0.17972 6 3S 0.00255 -0.06821 -0.00680 0.01258 -0.02899 7 3PX 0.01171 -0.00249 0.02086 0.00352 0.02636 8 3PY -0.01720 -0.01971 -0.00207 0.07017 0.03528 9 3PZ 0.00451 -0.01260 -0.00707 -0.06676 0.03017 10 4XX -0.00170 0.00123 -0.00048 -0.00201 0.00012 11 4YY 0.00105 0.00304 -0.00030 -0.00313 0.00827 12 4ZZ 0.00048 -0.00161 0.00092 0.00348 -0.00320 13 4XY -0.00026 -0.00283 -0.00068 -0.00044 0.00635 14 4XZ -0.00141 -0.00228 -0.00273 -0.00258 -0.00099 15 4YZ 0.00135 -0.00533 0.00071 -0.00130 0.01035 16 2 C 1S -0.00317 -0.02708 0.00007 0.00106 0.02667 17 2S 0.00531 0.05469 -0.00163 -0.00163 -0.06292 18 2PX 0.02785 -0.02351 0.05389 0.14839 0.07350 19 2PY -0.02401 0.03875 -0.01056 -0.03110 0.26785 20 2PZ -0.07835 -0.01404 -0.02386 0.23037 -0.06601 21 3S 0.01411 0.07838 0.00699 -0.01365 -0.08743 22 3PX 0.01397 -0.00657 0.02310 0.05356 0.02931 23 3PY -0.01526 0.00824 -0.01332 -0.00545 0.07493 24 3PZ -0.03224 0.00668 -0.01208 0.07461 -0.03256 25 4XX -0.00548 -0.00129 -0.00109 -0.00396 -0.00213 26 4YY 0.00117 0.00414 0.00074 -0.00236 0.01220 27 4ZZ 0.00338 -0.00630 0.00121 0.00491 -0.00201 28 4XY -0.00147 0.00119 -0.00204 -0.00381 -0.00062 29 4XZ 0.00087 0.00061 0.00108 -0.00209 -0.00072 30 4YZ 0.00203 -0.00007 0.00107 -0.00380 0.00283 31 3 C 1S -0.00359 0.02701 0.00009 0.00110 -0.02666 32 2S 0.00617 -0.05457 -0.00167 -0.00173 0.06289 33 2PX 0.02725 0.02408 0.05379 0.14850 -0.07354 34 2PY 0.02343 0.03922 0.01065 0.03121 0.26787 35 2PZ -0.07860 0.01237 -0.02387 0.23016 0.06608 36 3S 0.01536 -0.07808 0.00699 -0.01381 0.08737 37 3PX 0.01379 0.00685 0.02307 0.05363 -0.02931 38 3PY 0.01515 0.00855 0.01338 0.00549 0.07495 39 3PZ -0.03208 -0.00735 -0.01203 0.07453 0.03262 40 4XX -0.00549 0.00118 -0.00107 -0.00397 0.00213 41 4YY 0.00122 -0.00412 0.00074 -0.00234 -0.01220 42 4ZZ 0.00328 0.00636 0.00121 0.00492 0.00201 43 4XY 0.00145 0.00122 0.00204 0.00381 -0.00060 44 4XZ 0.00090 -0.00058 0.00109 -0.00210 0.00072 45 4YZ -0.00202 -0.00010 -0.00107 0.00380 0.00286 46 4 C 1S -0.00242 -0.02762 0.00239 -0.00475 -0.00869 47 2S 0.00787 0.05887 -0.00484 0.00978 0.02300 48 2PX 0.02528 0.02572 0.03924 -0.00415 -0.08810 49 2PY 0.06153 -0.03303 0.00968 -0.19381 0.01361 50 2PZ 0.00798 0.04847 -0.01798 -0.17643 -0.18001 51 3S 0.00152 0.06825 -0.00678 0.01266 0.02901 52 3PX 0.01166 0.00279 0.02088 0.00363 -0.02639 53 3PY 0.01757 -0.01934 0.00213 -0.07026 0.03515 54 3PZ 0.00432 0.01270 -0.00706 -0.06664 -0.03031 55 4XX -0.00168 -0.00126 -0.00048 -0.00202 -0.00014 56 4YY 0.00109 -0.00304 -0.00031 -0.00312 -0.00825 57 4ZZ 0.00045 0.00163 0.00092 0.00348 0.00318 58 4XY 0.00030 -0.00282 0.00067 0.00043 0.00636 59 4XZ -0.00144 0.00226 -0.00273 -0.00258 0.00097 60 4YZ -0.00127 -0.00534 -0.00071 0.00129 0.01036 61 5 H 1S -0.00404 -0.06599 -0.00441 -0.02111 0.10613 62 2S -0.00632 -0.04515 -0.00461 -0.02029 0.10357 63 6 H 1S -0.00506 0.06591 -0.00441 -0.02088 -0.10620 64 2S -0.00701 0.04504 -0.00461 -0.02008 -0.10364 65 7 C 1S 0.01937 0.03926 -0.00124 0.00036 0.01173 66 2S -0.04415 -0.07714 0.00601 -0.00408 -0.01813 67 2PX -0.06236 0.11892 0.07425 -0.03506 -0.00412 68 2PY 0.00028 -0.06440 0.00070 -0.01630 -0.00918 69 2PZ -0.05223 0.19254 0.20267 -0.02436 0.02230 70 3S -0.05192 -0.13151 0.00440 0.00476 -0.08513 71 3PX -0.02765 0.03219 0.01619 -0.01109 -0.00800 72 3PY -0.00928 0.00137 0.00221 -0.00684 0.02883 73 3PZ -0.01762 0.05468 0.07776 -0.00587 0.00030 74 4XX 0.00556 0.00756 0.00364 -0.00229 -0.00063 75 4YY -0.00141 -0.00157 -0.00209 0.00056 0.00204 76 4ZZ 0.00055 -0.00160 -0.00341 0.00104 0.00098 77 4XY -0.00302 0.01266 0.00592 0.00017 -0.00030 78 4XZ -0.00220 0.00506 0.00266 -0.00240 -0.00031 79 4YZ -0.00267 0.02115 0.00404 -0.00022 0.00355 80 8 H 1S 0.01931 -0.17739 -0.09665 0.00885 -0.02035 81 2S 0.02957 -0.13956 -0.07175 0.00578 -0.01268 82 9 C 1S 0.02012 -0.03889 -0.00114 0.00036 -0.01173 83 2S -0.04561 0.07630 0.00582 -0.00408 0.01812 84 2PX -0.06017 -0.11979 0.07476 -0.03513 0.00402 85 2PY 0.00092 -0.06451 -0.00040 0.01629 -0.00898 86 2PZ -0.04865 -0.19282 0.20345 -0.02440 -0.02228 87 3S -0.05447 0.13053 0.00402 0.00471 0.08515 88 3PX -0.02707 -0.03263 0.01632 -0.01112 0.00796 89 3PY 0.00922 0.00148 -0.00217 0.00686 0.02890 90 3PZ -0.01663 -0.05478 0.07798 -0.00588 -0.00030 91 4XX 0.00570 -0.00745 0.00367 -0.00230 0.00062 92 4YY -0.00144 0.00155 -0.00210 0.00056 -0.00203 93 4ZZ 0.00052 0.00159 -0.00342 0.00105 -0.00098 94 4XY 0.00278 0.01269 -0.00597 -0.00017 -0.00031 95 4XZ -0.00211 -0.00510 0.00269 -0.00240 0.00030 96 4YZ 0.00228 0.02118 -0.00412 0.00022 0.00355 97 10 H 1S 0.01600 0.17742 -0.09732 0.00889 0.02028 98 2S 0.02698 0.13985 -0.07231 0.00586 0.01262 99 11 H 1S -0.00492 -0.04747 -0.00173 -0.01717 -0.14878 100 2S -0.00376 -0.03231 0.00267 -0.01642 -0.15130 101 12 H 1S -0.00560 0.04739 -0.00167 -0.01729 0.14876 102 2S -0.00421 0.03226 0.00271 -0.01654 0.15130 103 13 O 1S -0.01011 -0.01723 0.01855 -0.00592 -0.00591 104 2S 0.02344 0.03796 -0.04261 0.01227 0.00930 105 2PX 0.13131 -0.22381 -0.19693 0.04912 -0.02974 106 2PY -0.05524 0.03542 0.03804 0.01565 0.03596 107 2PZ 0.02810 -0.06192 -0.09751 0.02817 0.03723 108 3S 0.04496 0.08367 -0.07716 0.02609 0.03749 109 3PX 0.06967 -0.11822 -0.10800 0.02768 -0.02345 110 3PY -0.02790 0.01172 0.01580 0.01340 0.01964 111 3PZ 0.00933 -0.02666 -0.05157 0.01714 0.02472 112 4XX -0.00429 -0.00127 0.00751 -0.00015 -0.00019 113 4YY 0.00406 -0.00194 -0.00336 -0.00144 -0.00257 114 4ZZ -0.00294 -0.00342 0.00023 -0.00108 -0.00230 115 4XY -0.00548 0.00932 0.00785 -0.00224 0.00096 116 4XZ -0.00456 0.00003 0.00244 -0.00178 -0.00047 117 4YZ 0.00085 0.00243 0.00407 -0.00080 -0.00167 118 14 C 1S 0.01425 0.00008 -0.02213 0.00482 0.00002 119 2S -0.02959 -0.00018 0.04355 -0.01007 -0.00004 120 2PX -0.14657 -0.00078 0.26763 -0.01853 0.00008 121 2PY 0.00177 -0.19254 0.00042 -0.00002 -0.03018 122 2PZ -0.16280 -0.00140 0.02317 -0.04745 -0.00004 123 3S -0.03608 -0.00019 0.06235 -0.01053 -0.00003 124 3PX -0.05679 -0.00031 0.09987 -0.00632 0.00004 125 3PY 0.00076 -0.08481 0.00021 -0.00002 -0.00597 126 3PZ -0.06678 -0.00059 0.00881 -0.01646 -0.00002 127 4XX -0.00217 0.00000 0.01173 -0.00167 0.00000 128 4YY 0.01760 0.00011 -0.02778 0.00656 0.00001 129 4ZZ -0.01539 -0.00011 0.01588 -0.00455 0.00000 130 4XY -0.00009 0.00857 0.00000 0.00000 0.00155 131 4XZ 0.00032 -0.00001 -0.00579 -0.00232 -0.00001 132 4YZ -0.00005 0.00422 -0.00001 0.00000 0.00341 133 15 H 1S -0.03434 -0.00003 0.14786 0.00073 0.00003 134 2S -0.02403 -0.00002 0.10851 0.00333 0.00003 135 16 H 1S -0.12955 -0.00100 0.08173 -0.03915 -0.00004 136 2S -0.09072 -0.00070 0.05723 -0.03256 -0.00004 137 17 O 1S -0.01046 0.01709 0.01850 -0.00592 0.00587 138 2S 0.02419 -0.03762 -0.04250 0.01226 -0.00920 139 2PX 0.12717 0.22553 -0.19795 0.04917 0.02984 140 2PY 0.05452 0.03621 -0.03814 -0.01566 0.03573 141 2PZ 0.02696 0.06198 -0.09771 0.02828 -0.03717 142 3S 0.04661 -0.08300 -0.07690 0.02614 -0.03727 143 3PX 0.06749 0.11915 -0.10856 0.02769 0.02351 144 3PY 0.02766 0.01212 -0.01583 -0.01340 0.01950 145 3PZ 0.00883 0.02661 -0.05166 0.01721 -0.02468 146 4XX -0.00432 0.00121 0.00751 -0.00016 0.00020 147 4YY 0.00402 0.00200 -0.00337 -0.00144 0.00255 148 4ZZ -0.00301 0.00337 0.00022 -0.00108 0.00230 149 4XY 0.00530 0.00940 -0.00789 0.00225 0.00096 150 4XZ -0.00455 -0.00011 0.00245 -0.00178 0.00047 151 4YZ -0.00089 0.00240 -0.00408 0.00081 -0.00167 152 18 C 1S 0.00075 0.00722 -0.00406 0.00366 0.00876 153 2S -0.00128 -0.01265 0.00949 -0.00881 -0.01492 154 2PX 0.20970 0.00860 0.09206 -0.11206 -0.02590 155 2PY 0.00027 -0.00187 -0.02199 -0.13311 0.01522 156 2PZ -0.13959 0.05128 -0.10838 -0.16374 -0.14491 157 3S -0.00466 -0.02630 0.00943 -0.02051 -0.06320 158 3PX 0.09165 -0.00626 0.03539 -0.04792 -0.00824 159 3PY -0.00068 0.00938 -0.00673 -0.06666 0.03964 160 3PZ -0.06161 0.01822 -0.05197 -0.07187 -0.06747 161 4XX -0.00867 0.00037 -0.00514 -0.00222 -0.00290 162 4YY -0.00006 0.00203 0.00105 0.00154 0.00509 163 4ZZ 0.00721 -0.00093 0.00403 0.00299 -0.00019 164 4XY 0.00157 0.00107 0.00050 -0.00199 0.00142 165 4XZ 0.00236 0.00247 0.00065 -0.00408 -0.00624 166 4YZ -0.00204 0.00434 -0.00163 -0.00188 -0.00697 167 19 H 1S -0.13166 -0.00469 -0.06582 0.00969 -0.01163 168 2S -0.09844 -0.00631 -0.05397 0.01202 -0.00667 169 20 H 1S 0.09837 -0.03963 0.06517 0.05043 0.07718 170 2S 0.07795 -0.03717 0.04260 0.04864 0.06557 171 21 C 1S 0.00082 -0.00722 -0.00411 0.00367 -0.00874 172 2S -0.00138 0.01264 0.00959 -0.00882 0.01488 173 2PX 0.20962 -0.00445 0.09187 -0.11213 0.02578 174 2PY -0.00044 -0.00192 0.02180 0.13280 0.01542 175 2PZ -0.13875 -0.05409 -0.10842 -0.16409 0.14462 176 3S -0.00493 0.02623 0.00953 -0.02056 0.06315 177 3PX 0.09145 0.00808 0.03527 -0.04795 0.00818 178 3PY 0.00041 0.00938 0.00660 0.06647 0.03974 179 3PZ -0.06131 -0.01951 -0.05197 -0.07203 0.06728 180 4XX -0.00865 -0.00055 -0.00514 -0.00224 0.00291 181 4YY -0.00003 -0.00202 0.00104 0.00155 -0.00512 182 4ZZ 0.00718 0.00106 0.00403 0.00300 0.00020 183 4XY -0.00157 0.00104 -0.00049 0.00198 0.00144 184 4XZ 0.00242 -0.00242 0.00066 -0.00409 0.00622 185 4YZ 0.00198 0.00439 0.00163 0.00189 -0.00696 186 22 H 1S 0.09765 0.04160 0.06515 0.05060 -0.07708 187 2S 0.07726 0.03870 0.04256 0.04877 -0.06549 188 23 H 1S -0.13161 0.00203 -0.06571 0.00957 0.01174 189 2S -0.09846 0.00432 -0.05390 0.01193 0.00678 31 32 33 34 35 O O O O O Eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 1 1 C 1S 0.01886 -0.00415 0.00776 0.00531 -0.00792 2 2S -0.04386 0.00814 -0.00951 -0.01312 0.01957 3 2PX 0.07034 0.00823 -0.01635 -0.01396 -0.12824 4 2PY 0.18936 -0.11950 0.00603 -0.00283 0.08244 5 2PZ 0.12412 -0.03043 0.05112 0.00118 0.01019 6 3S -0.06856 0.01625 -0.08494 -0.02827 0.00533 7 3PX 0.02683 0.01342 -0.00879 0.00316 -0.07368 8 3PY 0.05034 -0.03674 0.02484 -0.00258 0.02834 9 3PZ 0.04602 -0.01365 0.05041 0.00497 0.01503 10 4XX 0.00332 -0.00156 0.00136 0.00070 0.00004 11 4YY -0.00574 0.00241 0.00511 0.00114 -0.00059 12 4ZZ 0.00860 -0.00451 -0.00298 -0.00221 -0.00023 13 4XY 0.00133 -0.00130 -0.00157 -0.00126 0.00261 14 4XZ 0.00520 -0.00401 0.00150 0.00003 0.00541 15 4YZ 0.00238 -0.00050 0.00159 -0.00081 -0.00109 16 2 C 1S -0.00040 0.00305 0.00570 0.00692 -0.00638 17 2S 0.00151 -0.00759 -0.01717 -0.01695 0.01791 18 2PX -0.01288 0.01466 -0.06016 -0.02586 -0.10666 19 2PY -0.02941 0.03136 0.12617 0.03704 -0.02167 20 2PZ -0.03668 -0.02878 0.04260 0.03888 0.07093 21 3S 0.00554 -0.00987 0.02466 -0.02029 0.00489 22 3PX 0.01383 0.00444 -0.05207 -0.01217 -0.05847 23 3PY -0.01076 -0.00060 0.01705 0.00499 -0.00418 24 3PZ 0.01705 -0.01248 0.03419 0.03614 0.05156 25 4XX 0.00088 0.00261 0.00104 0.00418 -0.00644 26 4YY -0.00269 0.00226 0.00598 0.00112 -0.00452 27 4ZZ 0.00051 -0.00268 -0.00613 -0.00420 0.00653 28 4XY 0.00422 -0.00450 0.00170 0.00075 0.00246 29 4XZ 0.00119 0.00004 -0.00079 -0.00185 0.00080 30 4YZ 0.01047 -0.00386 -0.00076 -0.00121 -0.00122 31 3 C 1S -0.00040 0.00307 -0.00569 -0.00694 -0.00640 32 2S 0.00151 -0.00765 0.01714 0.01697 0.01797 33 2PX -0.01288 0.01475 0.06019 0.02589 -0.10675 34 2PY 0.02935 -0.03167 0.12608 0.03697 0.02185 35 2PZ -0.03669 -0.02875 -0.04302 -0.03910 0.07068 36 3S 0.00565 -0.00986 -0.02461 0.02042 0.00483 37 3PX 0.01383 0.00446 0.05215 0.01218 -0.05840 38 3PY 0.01086 0.00058 0.01708 0.00494 0.00418 39 3PZ 0.01706 -0.01245 -0.03436 -0.03629 0.05144 40 4XX 0.00089 0.00260 -0.00102 -0.00417 -0.00645 41 4YY -0.00271 0.00229 -0.00596 -0.00112 -0.00453 42 4ZZ 0.00053 -0.00269 0.00611 0.00419 0.00654 43 4XY -0.00422 0.00450 0.00171 0.00075 -0.00246 44 4XZ 0.00121 0.00003 0.00079 0.00186 0.00082 45 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00123 46 4 C 1S 0.01886 -0.00413 -0.00774 -0.00530 -0.00794 47 2S -0.04385 0.00811 0.00949 0.01308 0.01961 48 2PX 0.07054 0.00816 0.01655 0.01414 -0.12808 49 2PY -0.18917 0.11947 0.00641 -0.00264 -0.08256 50 2PZ 0.12428 -0.03040 -0.05107 -0.00114 0.01034 51 3S -0.06866 0.01605 0.08489 0.02827 0.00552 52 3PX 0.02690 0.01339 0.00887 -0.00304 -0.07367 53 3PY -0.05030 0.03669 0.02493 -0.00252 -0.02835 54 3PZ 0.04612 -0.01359 -0.05042 -0.00498 0.01501 55 4XX 0.00332 -0.00156 -0.00136 -0.00070 0.00004 56 4YY -0.00575 0.00242 -0.00510 -0.00114 -0.00061 57 4ZZ 0.00860 -0.00451 0.00298 0.00221 -0.00022 58 4XY -0.00131 0.00129 -0.00157 -0.00125 -0.00261 59 4XZ 0.00520 -0.00401 -0.00151 -0.00003 0.00542 60 4YZ -0.00235 0.00048 0.00160 -0.00081 0.00108 61 5 H 1S 0.12057 -0.04959 0.01522 -0.01177 0.01038 62 2S 0.11931 -0.04882 0.00091 -0.00446 0.01298 63 6 H 1S 0.12056 -0.04953 -0.01528 0.01175 0.01048 64 2S 0.11928 -0.04878 -0.00098 0.00444 0.01310 65 7 C 1S -0.00536 -0.01143 -0.01224 0.01542 -0.00449 66 2S 0.01190 0.02439 0.02568 -0.03485 0.01600 67 2PX -0.06328 -0.11952 0.09561 -0.08555 0.14536 68 2PY -0.11738 -0.23036 0.00455 0.02366 -0.18102 69 2PZ 0.02590 0.04975 -0.04150 -0.07331 -0.07958 70 3S 0.02484 0.04563 0.05275 -0.07161 0.00439 71 3PX -0.03418 -0.05478 0.06064 -0.00090 0.08098 72 3PY -0.02756 -0.05930 -0.01993 0.06548 -0.05891 73 3PZ 0.00512 0.02498 -0.02714 -0.00318 -0.06469 74 4XX -0.00331 -0.00955 0.00702 -0.01074 0.00084 75 4YY 0.00439 0.00880 -0.00348 0.01020 0.00549 76 4ZZ -0.00385 -0.00627 -0.00548 0.00160 -0.01067 77 4XY 0.00345 0.00531 0.00403 0.00057 0.00014 78 4XZ -0.00492 -0.00892 0.00344 -0.00606 -0.00359 79 4YZ 0.00192 0.00361 -0.00542 -0.00106 0.00792 80 8 H 1S -0.04808 -0.08526 0.01213 0.03999 -0.06523 81 2S -0.05597 -0.08494 0.00483 0.03847 -0.07195 82 9 C 1S -0.00536 -0.01142 0.01222 -0.01541 -0.00446 83 2S 0.01190 0.02437 -0.02563 0.03482 0.01594 84 2PX -0.06326 -0.11939 -0.09597 0.08539 0.14539 85 2PY 0.11742 0.23043 0.00446 0.02336 0.18103 86 2PZ 0.02588 0.04967 0.04167 0.07335 -0.07951 87 3S 0.02487 0.04556 -0.05268 0.07160 0.00426 88 3PX -0.03418 -0.05471 -0.06082 0.00085 0.08089 89 3PY 0.02760 0.05934 -0.01998 0.06539 0.05895 90 3PZ 0.00511 0.02493 0.02728 0.00322 -0.06471 91 4XX -0.00331 -0.00954 -0.00703 0.01075 0.00085 92 4YY 0.00439 0.00880 0.00348 -0.01021 0.00548 93 4ZZ -0.00385 -0.00627 0.00550 -0.00159 -0.01066 94 4XY -0.00345 -0.00532 0.00402 0.00058 -0.00014 95 4XZ -0.00492 -0.00891 -0.00345 0.00606 -0.00358 96 4YZ -0.00192 -0.00363 -0.00541 -0.00104 -0.00794 97 10 H 1S -0.04810 -0.08531 -0.01209 -0.03986 -0.06530 98 2S -0.05600 -0.08497 -0.00480 -0.03833 -0.07200 99 11 H 1S -0.02107 0.01901 -0.07136 -0.01546 -0.02347 100 2S -0.02023 0.02660 -0.07452 -0.03193 -0.02583 101 12 H 1S -0.02109 0.01884 0.07146 0.01552 -0.02337 102 2S -0.02027 0.02639 0.07467 0.03195 -0.02570 103 13 O 1S -0.02074 -0.03797 0.01954 -0.03006 -0.01777 104 2S 0.04036 0.07510 -0.03664 0.06081 0.03511 105 2PX 0.05051 0.09525 0.08890 0.02273 0.07155 106 2PY 0.10233 0.19221 -0.14267 0.33781 0.12054 107 2PZ 0.04940 0.11017 -0.22299 0.13253 -0.10204 108 3S 0.10035 0.17945 -0.09438 0.10690 0.08849 109 3PX 0.03133 0.06229 0.06569 0.01542 0.05543 110 3PY 0.06390 0.12127 -0.09042 0.22443 0.07452 111 3PZ 0.02979 0.06859 -0.14860 0.09403 -0.06643 112 4XX 0.00133 0.00311 -0.00290 0.00206 -0.00656 113 4YY -0.00802 -0.01402 0.00756 -0.01586 -0.00858 114 4ZZ -0.00361 -0.00685 0.00644 -0.00015 0.00655 115 4XY -0.00077 -0.00113 -0.00274 -0.00341 0.00057 116 4XZ -0.00198 -0.00373 0.00015 -0.00069 0.00437 117 4YZ -0.00086 -0.00260 0.01083 -0.01030 0.00482 118 14 C 1S 0.01613 0.02994 0.00000 -0.00002 0.02288 119 2S -0.04096 -0.07404 0.00001 0.00004 -0.05581 120 2PX 0.07068 0.12802 -0.00003 -0.00007 0.03503 121 2PY 0.00001 0.00001 0.07704 -0.13509 0.00005 122 2PZ -0.05923 -0.10325 -0.00012 -0.00018 0.20388 123 3S -0.04028 -0.07739 -0.00001 0.00009 -0.07807 124 3PX 0.02309 0.05228 -0.00002 -0.00007 0.03715 125 3PY 0.00001 0.00002 0.00727 0.00273 0.00006 126 3PZ -0.02010 -0.02754 -0.00001 -0.00008 0.05912 127 4XX -0.00215 -0.00364 0.00000 0.00001 -0.01381 128 4YY 0.00707 0.01380 0.00000 0.00001 0.00257 129 4ZZ -0.00454 -0.00872 -0.00001 -0.00002 0.01489 130 4XY 0.00000 0.00000 -0.00316 0.01642 0.00001 131 4XZ -0.00715 -0.01399 -0.00001 -0.00001 0.01267 132 4YZ 0.00000 0.00000 -0.01704 0.01360 0.00000 133 15 H 1S 0.03784 0.06856 0.00004 0.00005 -0.09775 134 2S 0.04375 0.07976 0.00005 0.00005 -0.09746 135 16 H 1S -0.04903 -0.09032 -0.00008 -0.00013 0.12355 136 2S -0.03187 -0.07216 -0.00008 -0.00015 0.13817 137 17 O 1S -0.02074 -0.03797 -0.01954 0.03011 -0.01777 138 2S 0.04037 0.07510 0.03664 -0.06090 0.03510 139 2PX 0.05052 0.09537 -0.08882 -0.02283 0.07128 140 2PY -0.10222 -0.19200 -0.14263 0.33809 -0.12028 141 2PZ 0.04940 0.11002 0.22328 -0.13249 -0.10187 142 3S 0.10036 0.17945 0.09440 -0.10713 0.08857 143 3PX 0.03134 0.06237 -0.06564 -0.01550 0.05523 144 3PY -0.06383 -0.12113 -0.09040 0.22461 -0.07433 145 3PZ 0.02979 0.06849 0.14877 -0.09400 -0.06632 146 4XX 0.00132 0.00310 0.00291 -0.00205 -0.00657 147 4YY -0.00802 -0.01401 -0.00756 0.01589 -0.00857 148 4ZZ -0.00361 -0.00685 -0.00646 0.00015 0.00654 149 4XY 0.00077 0.00114 -0.00274 -0.00341 -0.00058 150 4XZ -0.00199 -0.00373 -0.00016 0.00069 0.00437 151 4YZ 0.00086 0.00259 0.01084 -0.01030 -0.00481 152 18 C 1S -0.01875 0.01129 0.00689 0.00206 -0.00177 153 2S 0.04058 -0.02638 -0.00956 -0.00662 0.00151 154 2PX 0.08388 -0.07656 -0.16750 -0.14284 0.08396 155 2PY -0.19829 0.13950 0.00457 -0.00131 0.06102 156 2PZ 0.12425 -0.02483 0.11392 0.10269 -0.05853 157 3S 0.07970 -0.03236 -0.06564 -0.00138 0.01404 158 3PX 0.05125 -0.03446 -0.08265 -0.05867 0.04093 159 3PY -0.08009 0.06421 0.02456 0.00642 0.03076 160 3PZ 0.05455 -0.01568 0.03584 0.05101 -0.02359 161 4XX -0.00295 0.00629 0.00589 0.00631 -0.00832 162 4YY 0.00640 -0.00441 0.00263 0.00035 -0.00195 163 4ZZ -0.00880 0.00108 -0.00718 -0.00656 0.00991 164 4XY -0.00006 -0.00016 -0.00961 -0.00886 0.00008 165 4XZ 0.00390 -0.00250 -0.00324 -0.00186 0.00150 166 4YZ 0.00091 0.00024 0.00929 0.00752 -0.00007 167 19 H 1S -0.05307 0.06155 0.11866 0.10627 -0.05174 168 2S -0.04643 0.06016 0.11157 0.10340 -0.05373 169 20 H 1S -0.09369 0.02343 -0.10153 -0.08847 0.06523 170 2S -0.09640 0.01925 -0.10013 -0.08321 0.06305 171 21 C 1S -0.01874 0.01129 -0.00689 -0.00206 -0.00178 172 2S 0.04058 -0.02638 0.00956 0.00664 0.00152 173 2PX 0.08374 -0.07659 0.16727 0.14272 0.08464 174 2PY 0.19851 -0.13959 0.00478 -0.00114 -0.06111 175 2PZ 0.12399 -0.02474 -0.11385 -0.10264 -0.05874 176 3S 0.07960 -0.03248 0.06562 0.00134 0.01414 177 3PX 0.05116 -0.03451 0.08255 0.05859 0.04129 178 3PY 0.08015 -0.06433 0.02468 0.00650 -0.03077 179 3PZ 0.05438 -0.01566 -0.03588 -0.05101 -0.02360 180 4XX -0.00293 0.00628 -0.00587 -0.00630 -0.00834 181 4YY 0.00640 -0.00441 -0.00260 -0.00032 -0.00195 182 4ZZ -0.00881 0.00109 0.00712 0.00652 0.00993 183 4XY 0.00007 0.00016 -0.00960 -0.00886 -0.00012 184 4XZ 0.00390 -0.00251 0.00327 0.00190 0.00153 185 4YZ -0.00094 -0.00022 0.00930 0.00753 0.00011 186 22 H 1S -0.09379 0.02355 0.10128 0.08828 0.06550 187 2S -0.09651 0.01934 0.09987 0.08303 0.06333 188 23 H 1S -0.05293 0.06154 -0.11863 -0.10628 -0.05223 189 2S -0.04632 0.06013 -0.11151 -0.10341 -0.05418 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00563 0.00159 0.00440 0.00854 -0.00569 2 2S -0.01410 -0.01625 -0.01511 -0.00723 0.01366 3 2PX 0.00125 0.05409 0.01175 0.26892 -0.19009 4 2PY -0.00348 -0.01726 0.21747 -0.00202 0.02691 5 2PZ -0.05872 0.19804 -0.01171 -0.08592 0.03673 6 3S -0.01894 0.08281 -0.00607 -0.06357 -0.02569 7 3PX 0.01693 0.00127 0.00414 0.17112 -0.12874 8 3PY -0.00375 -0.04636 0.07764 -0.00609 0.05789 9 3PZ -0.01858 0.02455 -0.01529 -0.04381 0.05486 10 4XX 0.00035 0.00213 0.00235 -0.00031 0.00261 11 4YY 0.00066 -0.00098 -0.00965 -0.00104 0.00289 12 4ZZ -0.00204 0.00374 0.00973 0.00653 -0.00801 13 4XY -0.00033 0.00447 0.00061 -0.00713 -0.01344 14 4XZ -0.00394 0.00628 0.00529 -0.00253 0.00677 15 4YZ -0.00521 0.01618 0.00472 0.00518 0.00060 16 2 C 1S 0.00832 0.00156 -0.00140 -0.01293 0.01336 17 2S -0.02230 0.00066 0.00835 0.02453 -0.02685 18 2PX 0.07206 -0.14643 -0.06572 0.10784 -0.26142 19 2PY 0.02903 -0.02836 -0.19001 -0.06201 0.08038 20 2PZ 0.07288 -0.21879 0.01476 -0.07729 0.14961 21 3S -0.00855 -0.04619 -0.01562 0.06965 -0.05632 22 3PX 0.03464 -0.05229 -0.02141 0.06696 -0.21424 23 3PY 0.00706 0.02666 -0.05530 -0.06260 0.03295 24 3PZ 0.03575 -0.08819 0.01115 -0.04905 0.11526 25 4XX 0.00404 0.00650 0.00654 0.00237 -0.00660 26 4YY 0.00127 -0.00333 -0.02105 -0.00185 0.00181 27 4ZZ -0.00332 -0.00153 0.01062 -0.00494 0.00612 28 4XY -0.00194 0.00373 -0.00365 -0.00536 0.00224 29 4XZ -0.00270 0.00275 0.00449 0.01141 -0.00606 30 4YZ -0.00261 0.00792 0.00113 0.00085 -0.00135 31 3 C 1S -0.00833 -0.00158 -0.00140 -0.01295 -0.01333 32 2S 0.02231 -0.00062 0.00836 0.02454 0.02671 33 2PX -0.07216 0.14651 -0.06574 0.10761 0.26182 34 2PY 0.02878 -0.02812 0.19005 0.06197 0.08051 35 2PZ -0.07293 0.21885 0.01468 -0.07734 -0.14986 36 3S 0.00861 0.04624 -0.01568 0.06994 0.05667 37 3PX -0.03471 0.05225 -0.02138 0.06675 0.21438 38 3PY 0.00700 0.02676 0.05531 0.06271 0.03331 39 3PZ -0.03578 0.08816 0.01111 -0.04915 -0.11566 40 4XX -0.00404 -0.00653 0.00653 0.00235 0.00661 41 4YY -0.00126 0.00336 -0.02105 -0.00184 -0.00183 42 4ZZ 0.00331 0.00152 0.01063 -0.00495 -0.00608 43 4XY -0.00194 0.00372 0.00368 0.00537 0.00227 44 4XZ 0.00271 -0.00275 0.00448 0.01141 0.00594 45 4YZ -0.00260 0.00791 -0.00108 -0.00084 -0.00137 46 4 C 1S -0.00562 -0.00160 0.00439 0.00855 0.00571 47 2S 0.01408 0.01628 -0.01509 -0.00725 -0.01368 48 2PX -0.00123 -0.05413 0.01197 0.26884 0.18859 49 2PY -0.00334 -0.01745 -0.21747 0.00221 0.02682 50 2PZ 0.05876 -0.19806 -0.01164 -0.08587 -0.03599 51 3S 0.01894 -0.08277 -0.00601 -0.06373 0.02571 52 3PX -0.01688 -0.00125 0.00422 0.17108 0.12738 53 3PY -0.00372 -0.04637 -0.07767 0.00616 0.05775 54 3PZ 0.01861 -0.02452 -0.01529 -0.04372 -0.05419 55 4XX -0.00034 -0.00214 0.00235 -0.00031 -0.00259 56 4YY -0.00066 0.00102 -0.00966 -0.00103 -0.00291 57 4ZZ 0.00205 -0.00377 0.00974 0.00653 0.00805 58 4XY -0.00032 0.00446 -0.00059 0.00714 -0.01351 59 4XZ 0.00394 -0.00631 0.00529 -0.00253 -0.00678 60 4YZ -0.00521 0.01617 -0.00468 -0.00518 0.00062 61 5 H 1S -0.04503 0.12967 0.07681 0.02526 -0.02830 62 2S -0.04282 0.16007 0.08736 0.02214 -0.04491 63 6 H 1S 0.04500 -0.12972 0.07674 0.02526 0.02838 64 2S 0.04278 -0.16013 0.08728 0.02212 0.04488 65 7 C 1S -0.02811 -0.00908 -0.00006 0.00738 0.00314 66 2S 0.06340 0.02174 -0.00182 -0.02132 -0.00184 67 2PX -0.06184 -0.02450 -0.05205 0.06480 0.06490 68 2PY 0.01679 0.00564 0.06288 -0.02474 0.00262 69 2PZ 0.04910 0.01967 0.03168 -0.02877 -0.08494 70 3S 0.09261 0.02113 -0.00416 0.00234 -0.02076 71 3PX -0.07205 -0.04377 -0.03755 0.05215 0.05036 72 3PY -0.01193 0.00501 0.01517 -0.00545 -0.04341 73 3PZ 0.01568 -0.01217 0.02388 -0.01893 -0.05068 74 4XX -0.00886 -0.00254 -0.00148 0.01078 -0.00781 75 4YY -0.00599 -0.00209 -0.00266 -0.00081 0.00127 76 4ZZ 0.01154 0.00353 0.00436 -0.00764 0.00479 77 4XY -0.01009 -0.00335 0.00113 0.00055 0.00416 78 4XZ 0.00530 0.00187 0.00245 -0.00767 0.00824 79 4YZ -0.00130 -0.00022 -0.00304 0.00174 -0.00648 80 8 H 1S 0.03697 0.00887 0.02568 -0.03206 0.05681 81 2S 0.01609 -0.01068 0.03064 -0.04241 0.09832 82 9 C 1S 0.02811 0.00908 -0.00005 0.00739 -0.00329 83 2S -0.06341 -0.02175 -0.00185 -0.02132 0.00215 84 2PX 0.06181 0.02467 -0.05205 0.06478 -0.06697 85 2PY 0.01670 0.00572 -0.06285 0.02472 0.00197 86 2PZ -0.04907 -0.01981 0.03171 -0.02878 0.08692 87 3S -0.09262 -0.02116 -0.00416 0.00217 0.02173 88 3PX 0.07206 0.04390 -0.03752 0.05213 -0.05191 89 3PY -0.01198 0.00505 -0.01514 0.00542 -0.04403 90 3PZ -0.01565 0.01209 0.02394 -0.01904 0.05198 91 4XX 0.00886 0.00254 -0.00148 0.01078 0.00793 92 4YY 0.00599 0.00209 -0.00265 -0.00081 -0.00127 93 4ZZ -0.01154 -0.00353 0.00435 -0.00764 -0.00492 94 4XY -0.01009 -0.00335 -0.00113 -0.00056 0.00404 95 4XZ -0.00530 -0.00188 0.00245 -0.00768 -0.00826 96 4YZ -0.00130 -0.00022 0.00304 -0.00174 -0.00637 97 10 H 1S -0.03694 -0.00888 0.02566 -0.03206 -0.05709 98 2S -0.01606 0.01068 0.03067 -0.04244 -0.09896 99 11 H 1S -0.01489 0.02982 -0.15644 -0.02270 -0.02024 100 2S -0.01816 0.04251 -0.17274 -0.02415 -0.04843 101 12 H 1S 0.01499 -0.02973 -0.15641 -0.02273 0.02013 102 2S 0.01829 -0.04242 -0.17272 -0.02421 0.04829 103 13 O 1S 0.01645 0.00225 0.00292 0.00340 -0.00910 104 2S -0.03498 -0.00670 -0.00603 -0.00398 0.02169 105 2PX -0.15372 -0.06791 -0.05101 0.14021 -0.09472 106 2PY -0.22678 -0.06379 -0.03344 0.02709 -0.02452 107 2PZ 0.26620 0.10460 0.05286 -0.18919 0.11097 108 3S -0.05343 0.00881 -0.01074 -0.03369 0.05314 109 3PX -0.11556 -0.05265 -0.03708 0.10662 -0.06851 110 3PY -0.15533 -0.04719 -0.02450 0.03022 -0.02292 111 3PZ 0.18579 0.07143 0.03393 -0.12842 0.08921 112 4XX 0.00406 0.00093 0.00258 -0.00356 -0.00379 113 4YY 0.01146 0.00266 0.00179 -0.00220 0.00204 114 4ZZ -0.00766 -0.00326 -0.00291 0.00935 0.00005 115 4XY 0.00719 0.00337 0.00107 -0.00469 0.00347 116 4XZ 0.00203 0.00108 -0.00090 -0.00013 0.00309 117 4YZ -0.00739 -0.00312 -0.00243 0.00626 -0.00412 118 14 C 1S -0.00001 0.00000 -0.00621 0.00533 -0.00006 119 2S 0.00002 -0.00001 0.01556 -0.01467 0.00018 120 2PX 0.00006 0.00000 0.00822 -0.05051 -0.00035 121 2PY 0.10183 0.01906 0.00004 0.00003 -0.03313 122 2PZ -0.00007 0.00008 -0.06962 0.11481 0.00031 123 3S 0.00003 0.00000 0.01864 -0.01753 0.00020 124 3PX 0.00005 0.00002 -0.00534 -0.01871 0.00016 125 3PY 0.00617 -0.00207 0.00000 0.00001 -0.04264 126 3PZ -0.00003 0.00001 -0.01477 0.00287 -0.00013 127 4XX 0.00002 0.00000 0.00655 -0.01595 -0.00009 128 4YY -0.00001 0.00000 -0.00247 0.00581 0.00004 129 4ZZ -0.00001 0.00001 -0.00533 0.01160 0.00003 130 4XY -0.01949 -0.00617 -0.00001 0.00000 -0.00524 131 4XZ -0.00001 0.00001 -0.00635 0.01627 0.00008 132 4YZ 0.01355 0.00623 0.00000 0.00000 0.00904 133 15 H 1S 0.00009 -0.00004 0.04780 -0.11327 -0.00056 134 2S 0.00008 -0.00005 0.05322 -0.13721 -0.00105 135 16 H 1S -0.00003 0.00005 -0.04453 0.09022 0.00037 136 2S -0.00004 0.00005 -0.05239 0.13791 0.00047 137 17 O 1S -0.01644 -0.00225 0.00291 0.00339 0.00915 138 2S 0.03498 0.00671 -0.00599 -0.00397 -0.02175 139 2PX 0.15357 0.06799 -0.05096 0.14020 0.09648 140 2PY -0.22682 -0.06387 0.03325 -0.02714 -0.02444 141 2PZ -0.26616 -0.10474 0.05279 -0.18926 -0.11346 142 3S 0.05338 -0.00883 -0.01069 -0.03358 -0.05336 143 3PX 0.11546 0.05271 -0.03703 0.10659 0.07004 144 3PY -0.15537 -0.04725 0.02436 -0.03023 -0.02278 145 3PZ -0.18576 -0.07152 0.03388 -0.12849 -0.09123 146 4XX -0.00406 -0.00093 0.00258 -0.00357 0.00382 147 4YY -0.01146 -0.00267 0.00178 -0.00221 -0.00202 148 4ZZ 0.00766 0.00327 -0.00290 0.00935 -0.00003 149 4XY 0.00718 0.00337 -0.00106 0.00469 0.00355 150 4XZ -0.00203 -0.00107 -0.00090 -0.00013 -0.00308 151 4YZ -0.00739 -0.00312 0.00243 -0.00626 -0.00416 152 18 C 1S 0.00463 -0.00716 0.00600 -0.00321 0.00767 153 2S -0.00896 0.01885 -0.01693 0.00824 -0.01076 154 2PX -0.15281 0.11119 0.03071 -0.01517 0.06419 155 2PY -0.00865 0.01630 0.27000 0.06320 0.01231 156 2PZ 0.00373 0.21042 0.02776 0.04121 -0.04999 157 3S -0.02713 0.04958 -0.00460 0.01202 -0.08289 158 3PX -0.08211 0.06695 0.02639 -0.01007 0.03320 159 3PY 0.00280 0.00702 0.13440 0.04398 0.02235 160 3PZ 0.00710 0.11140 0.02322 -0.00285 -0.01936 161 4XX 0.00660 0.00248 0.00613 0.00783 -0.01449 162 4YY -0.00017 0.00076 -0.01200 -0.00201 0.00375 163 4ZZ -0.00372 -0.00669 0.00847 -0.00561 0.01196 164 4XY -0.00938 0.00668 -0.00336 -0.00079 0.00418 165 4XZ -0.00401 0.00619 0.00162 0.00110 -0.00059 166 4YZ 0.00066 0.01335 -0.00237 -0.00168 -0.00092 167 19 H 1S 0.09801 -0.02604 0.04338 0.04243 -0.08342 168 2S 0.09491 -0.02526 0.04685 0.04282 -0.10239 169 20 H 1S -0.02911 -0.11868 0.05342 -0.01892 0.06559 170 2S -0.02130 -0.12418 0.05972 -0.04919 0.10798 171 21 C 1S -0.00464 0.00715 0.00600 -0.00321 -0.00752 172 2S 0.00899 -0.01882 -0.01693 0.00827 0.01044 173 2PX 0.15283 -0.11123 0.03100 -0.01505 -0.06464 174 2PY -0.00834 0.01621 -0.26994 -0.06314 0.01225 175 2PZ -0.00375 -0.21049 0.02782 0.04129 0.04975 176 3S 0.02714 -0.04957 -0.00456 0.01183 0.08193 177 3PX 0.08210 -0.06699 0.02654 -0.01014 -0.03328 178 3PY 0.00295 0.00697 -0.13433 -0.04403 0.02252 179 3PZ -0.00715 -0.11144 0.02325 -0.00288 0.01912 180 4XX -0.00659 -0.00252 0.00612 0.00782 0.01454 181 4YY 0.00017 -0.00071 -0.01200 -0.00201 -0.00379 182 4ZZ 0.00370 0.00668 0.00848 -0.00560 -0.01197 183 4XY -0.00938 0.00667 0.00336 0.00079 0.00421 184 4XZ 0.00404 -0.00619 0.00162 0.00109 0.00052 185 4YZ 0.00066 0.01336 0.00243 0.00168 -0.00092 186 22 H 1S 0.02897 0.11876 0.05368 -0.01888 -0.06557 187 2S 0.02114 0.12426 0.06000 -0.04914 -0.10780 188 23 H 1S -0.09805 0.02582 0.04319 0.04237 0.08371 189 2S -0.09495 0.02502 0.04666 0.04269 0.10319 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00222 0.00428 -0.00495 -0.02227 0.02036 2 2S 0.00147 -0.01117 0.00497 0.05015 -0.04516 3 2PX 0.14992 -0.16748 -0.23572 0.01643 0.20747 4 2PY -0.02613 0.03580 0.00131 0.02034 0.01431 5 2PZ -0.07691 0.06481 0.11332 0.04497 -0.08026 6 3S -0.00303 -0.03431 0.02685 0.19026 -0.18931 7 3PX 0.13369 -0.22058 -0.30358 0.07380 0.33394 8 3PY -0.02384 0.01829 0.05337 0.04074 -0.07038 9 3PZ -0.07223 0.08765 0.15244 0.11422 -0.19087 10 4XX 0.00038 -0.00749 0.00039 -0.00270 0.00380 11 4YY 0.00006 -0.00487 -0.00190 0.00451 0.00763 12 4ZZ -0.00361 0.01289 -0.00095 -0.00462 -0.00879 13 4XY -0.00623 0.01708 -0.01278 -0.00415 0.00696 14 4XZ 0.00253 -0.01013 -0.00097 -0.00252 0.00479 15 4YZ 0.00166 -0.00153 0.00534 -0.00838 -0.00504 16 2 C 1S -0.00520 -0.02785 0.01032 -0.02659 0.00910 17 2S 0.01891 0.04882 -0.04239 0.04841 -0.02009 18 2PX -0.05016 0.29151 -0.02410 -0.03295 -0.17694 19 2PY 0.00480 -0.09086 0.01641 0.08389 0.07826 20 2PZ 0.01376 -0.17749 -0.00138 0.01116 0.12581 21 3S -0.02460 0.21172 0.03695 0.33484 -0.05906 22 3PX -0.02290 0.37367 -0.04428 -0.01902 -0.16867 23 3PY 0.02796 -0.10325 -0.00011 0.14706 0.16272 24 3PZ 0.03471 -0.21138 -0.02627 0.06720 0.27880 25 4XX -0.00183 -0.00835 0.00236 -0.00052 0.01075 26 4YY 0.00212 -0.00242 -0.00417 -0.00943 -0.00295 27 4ZZ -0.00321 0.00201 0.00511 0.00484 -0.00554 28 4XY 0.00075 0.00666 0.00010 -0.00459 -0.00762 29 4XZ 0.01060 -0.00177 -0.02051 0.00521 0.01016 30 4YZ -0.00187 -0.00215 0.00099 0.00183 0.00540 31 3 C 1S -0.00534 -0.02782 -0.01048 -0.02659 -0.00917 32 2S 0.01920 0.04861 0.04265 0.04837 0.02018 33 2PX -0.04750 0.29111 0.02575 -0.03288 0.17708 34 2PY -0.00399 0.09084 0.01694 -0.08389 0.07797 35 2PZ 0.01223 -0.17758 0.00033 0.01127 -0.12585 36 3S -0.02412 0.21226 -0.03572 0.33489 0.06020 37 3PX -0.02054 0.37318 0.04663 -0.01893 0.16797 38 3PY -0.02769 0.10337 0.00059 -0.14677 0.16125 39 3PZ 0.03356 -0.21171 0.02493 0.06742 -0.27866 40 4XX -0.00176 -0.00833 -0.00242 -0.00052 -0.01079 41 4YY 0.00210 -0.00245 0.00417 -0.00944 0.00295 42 4ZZ -0.00328 0.00202 -0.00512 0.00483 0.00555 43 4XY -0.00072 -0.00666 0.00007 0.00460 -0.00760 44 4XZ 0.01068 -0.00186 0.02051 0.00521 -0.01014 45 4YZ 0.00187 0.00214 0.00101 -0.00180 0.00533 46 4 C 1S -0.00215 0.00427 0.00499 -0.02227 -0.02050 47 2S 0.00130 -0.01118 -0.00507 0.05014 0.04534 48 2PX 0.15191 -0.16856 0.23478 0.01655 -0.20700 49 2PY 0.02649 -0.03590 0.00127 -0.02027 0.01405 50 2PZ -0.07736 0.06544 -0.11297 0.04495 0.08060 51 3S -0.00272 -0.03434 -0.02715 0.19013 0.19126 52 3PX 0.13503 -0.22196 0.30220 0.07404 -0.33322 53 3PY 0.02457 -0.01876 0.05344 -0.04056 -0.07103 54 3PZ -0.07291 0.08839 -0.15204 0.11427 0.19157 55 4XX 0.00034 -0.00746 -0.00041 -0.00271 -0.00386 56 4YY 0.00004 -0.00491 0.00186 0.00453 -0.00761 57 4ZZ -0.00352 0.01288 0.00102 -0.00464 0.00878 58 4XY 0.00609 -0.01703 -0.01288 0.00414 0.00700 59 4XZ 0.00246 -0.01012 0.00091 -0.00253 -0.00480 60 4YZ -0.00165 0.00151 0.00534 0.00837 -0.00498 61 5 H 1S -0.00767 0.01418 -0.01204 -0.03187 0.00840 62 2S 0.00196 0.06332 -0.04512 -0.35482 0.10974 63 6 H 1S -0.00739 0.01414 0.01213 -0.03185 -0.00856 64 2S 0.00246 0.06316 0.04563 -0.35483 -0.11240 65 7 C 1S 0.01540 0.01264 -0.04270 -0.03551 -0.05556 66 2S -0.03323 -0.03759 0.09853 0.06354 0.11693 67 2PX 0.21290 0.14708 -0.24219 -0.04332 -0.03581 68 2PY -0.06655 -0.02727 0.07022 0.09701 0.10491 69 2PZ -0.19777 -0.09890 0.23131 -0.07923 0.06487 70 3S -0.09785 -0.00940 0.17549 0.51301 0.46442 71 3PX 0.16627 0.16669 -0.37641 -0.06522 -0.12754 72 3PY -0.06772 -0.00776 0.21102 0.23037 0.23564 73 3PZ -0.13205 -0.10758 0.15576 -0.15867 -0.12405 74 4XX -0.01093 0.00742 -0.00211 -0.00634 -0.01310 75 4YY -0.00047 -0.00139 -0.00199 0.00074 0.00054 76 4ZZ 0.01342 0.00074 -0.00930 -0.00030 -0.00215 77 4XY -0.01251 -0.01297 -0.01127 0.00282 0.00087 78 4XZ 0.00004 -0.01006 -0.00282 -0.00198 -0.00465 79 4YZ 0.01075 0.01226 0.01052 0.00173 -0.00002 80 8 H 1S 0.02358 -0.03599 -0.06713 -0.00916 -0.03307 81 2S 0.06076 -0.08265 -0.30350 -0.61192 -0.55522 82 9 C 1S 0.01540 0.01241 0.04282 -0.03551 0.05567 83 2S -0.03326 -0.03704 -0.09881 0.06351 -0.11728 84 2PX 0.21219 0.14564 0.24294 -0.04331 0.03559 85 2PY 0.06644 0.02679 0.07029 -0.09704 0.10476 86 2PZ -0.19690 -0.09754 -0.23191 -0.07924 -0.06587 87 3S -0.09780 -0.00873 -0.17592 0.51326 -0.46484 88 3PX 0.16575 0.16467 0.37726 -0.06509 0.12589 89 3PY 0.06721 0.00646 0.21103 -0.23037 0.23609 90 3PZ -0.13146 -0.10689 -0.15653 -0.15871 0.12194 91 4XX -0.01085 0.00741 0.00216 -0.00634 0.01317 92 4YY -0.00049 -0.00141 0.00199 0.00073 -0.00062 93 4ZZ 0.01339 0.00070 0.00930 -0.00029 0.00214 94 4XY 0.01255 0.01303 -0.01120 -0.00282 0.00083 95 4XZ -0.00004 -0.01010 0.00277 -0.00197 0.00471 96 4YZ -0.01081 -0.01232 0.01045 -0.00173 -0.00014 97 10 H 1S 0.02304 -0.03639 0.06697 -0.00913 0.03278 98 2S 0.05985 -0.08446 0.30308 -0.61205 0.55270 99 11 H 1S 0.00995 -0.01410 0.01525 -0.03106 0.01494 100 2S 0.00726 -0.06154 0.01891 -0.43933 0.14620 101 12 H 1S 0.01015 -0.01399 -0.01527 -0.03105 -0.01495 102 2S 0.00775 -0.06137 -0.01907 -0.43950 -0.14795 103 13 O 1S -0.00447 0.00324 0.01725 0.00686 0.04738 104 2S 0.00547 -0.00125 -0.03495 -0.00027 -0.08520 105 2PX -0.15767 -0.03373 0.06690 0.00118 -0.01796 106 2PY 0.01643 0.00718 0.04072 0.00027 0.07628 107 2PZ 0.22818 0.08517 -0.07209 0.02206 -0.01663 108 3S 0.01833 -0.05536 -0.11891 -0.09203 -0.47626 109 3PX -0.13785 -0.02817 0.04507 0.01873 -0.09666 110 3PY 0.02164 0.02268 0.03194 -0.02893 0.13472 111 3PZ 0.18774 0.09222 -0.10345 0.03325 -0.01850 112 4XX -0.00404 -0.00166 0.01855 0.00835 0.02605 113 4YY -0.00253 0.00199 0.00010 0.00586 0.00078 114 4ZZ -0.00013 0.00504 -0.00518 0.00616 0.01170 115 4XY 0.00712 -0.00056 -0.00179 -0.00427 0.00240 116 4XZ -0.00122 0.00053 0.00292 0.00252 0.00580 117 4YZ -0.00381 0.00122 0.00134 -0.00270 -0.00048 118 14 C 1S 0.01259 0.00370 0.00001 -0.02421 -0.00004 119 2S -0.03915 -0.00989 -0.00003 0.04996 0.00007 120 2PX 0.06704 -0.00599 -0.00003 -0.00154 0.00027 121 2PY -0.00018 -0.00034 0.11140 0.00001 0.23891 122 2PZ -0.05253 0.01233 0.00001 0.01881 0.00022 123 3S -0.04482 -0.01620 -0.00006 0.26758 0.00104 124 3PX -0.03405 -0.01227 -0.00008 0.04388 0.00075 125 3PY -0.00022 -0.00054 0.17661 0.00000 0.61376 126 3PZ 0.02465 -0.01997 -0.00011 0.07390 0.00036 127 4XX 0.01673 0.00258 0.00000 -0.00503 0.00001 128 4YY -0.00644 -0.00085 0.00000 -0.00201 -0.00001 129 4ZZ -0.00611 0.00134 0.00000 -0.00246 -0.00001 130 4XY -0.00002 -0.00004 0.01134 0.00000 0.01855 131 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00001 132 4YZ 0.00004 0.00002 -0.00442 0.00000 0.00614 133 15 H 1S 0.10158 0.00931 0.00003 -0.00454 0.00003 134 2S 0.20299 0.04201 0.00010 -0.11454 -0.00076 135 16 H 1S -0.06863 -0.00371 -0.00001 -0.01649 0.00002 136 2S -0.08058 -0.00149 0.00008 -0.25710 -0.00113 137 17 O 1S -0.00437 0.00336 -0.01723 0.00686 -0.04761 138 2S 0.00525 -0.00152 0.03496 -0.00024 0.08562 139 2PX -0.15671 -0.03321 -0.06709 0.00118 0.01718 140 2PY -0.01664 -0.00741 0.04077 -0.00028 0.07684 141 2PZ 0.22716 0.08466 0.07246 0.02207 0.01629 142 3S 0.01771 -0.05608 0.11866 -0.09211 0.47890 143 3PX -0.13713 -0.02784 -0.04528 0.01875 0.09533 144 3PY -0.02185 -0.02286 0.03192 0.02890 0.13582 145 3PZ 0.18692 0.09158 0.10386 0.03329 0.01773 146 4XX -0.00399 -0.00155 -0.01856 0.00836 -0.02611 147 4YY -0.00254 0.00198 -0.00009 0.00587 -0.00081 148 4ZZ -0.00013 0.00500 0.00520 0.00616 -0.01174 149 4XY -0.00709 0.00057 -0.00178 0.00426 0.00240 150 4XZ -0.00125 0.00053 -0.00291 0.00251 -0.00575 151 4YZ 0.00377 -0.00123 0.00133 0.00270 -0.00050 152 18 C 1S -0.01248 0.00840 0.01425 -0.05480 -0.02453 153 2S 0.02805 -0.02002 -0.02706 0.07344 0.02658 154 2PX 0.04491 -0.00869 -0.03095 -0.02561 0.01265 155 2PY 0.00146 0.02701 -0.02451 0.06458 0.06922 156 2PZ 0.02134 -0.03607 -0.04205 -0.12773 -0.00614 157 3S 0.08879 -0.04282 -0.14092 0.81107 0.42409 158 3PX 0.00919 -0.01191 -0.00954 -0.07719 -0.03675 159 3PY 0.02214 0.01288 -0.05871 0.21401 0.15247 160 3PZ 0.02223 -0.05427 -0.04681 -0.32538 -0.01185 161 4XX -0.00543 0.01872 0.00165 -0.00644 -0.01580 162 4YY 0.00281 -0.00610 -0.00040 0.00136 0.00290 163 4ZZ 0.00255 -0.01173 0.00111 -0.00735 0.00781 164 4XY 0.00047 0.00092 -0.00141 0.00219 -0.00008 165 4XZ 0.00228 0.00407 -0.00230 0.00374 -0.00007 166 4YZ 0.00073 -0.00588 -0.00176 0.00939 0.00336 167 19 H 1S -0.02512 0.05664 0.00856 -0.01521 -0.06018 168 2S -0.07278 0.17598 0.08862 -0.38039 -0.34903 169 20 H 1S 0.00803 -0.02721 0.00739 -0.03819 0.02875 170 2S -0.00106 -0.12765 0.03784 -0.80725 -0.15967 171 21 C 1S -0.01257 0.00846 -0.01420 -0.05478 0.02486 172 2S 0.02815 -0.02013 0.02695 0.07343 -0.02701 173 2PX 0.04432 -0.00889 0.03101 -0.02569 -0.01133 174 2PY -0.00130 -0.02685 -0.02460 -0.06482 0.06950 175 2PZ 0.02187 -0.03625 0.04186 -0.12757 0.00578 176 3S 0.08988 -0.04338 0.14066 0.81053 -0.42955 177 3PX 0.00900 -0.01220 0.00961 -0.07755 0.04050 178 3PY -0.02187 -0.01244 -0.05870 -0.21472 0.15432 179 3PZ 0.02256 -0.05446 0.04658 -0.32492 0.01086 180 4XX -0.00528 0.01872 -0.00153 -0.00643 0.01591 181 4YY 0.00277 -0.00610 0.00036 0.00134 -0.00292 182 4ZZ 0.00242 -0.01172 -0.00118 -0.00733 -0.00783 183 4XY -0.00043 -0.00088 -0.00141 -0.00219 0.00001 184 4XZ 0.00229 0.00403 0.00233 0.00375 -0.00002 185 4YZ -0.00074 0.00588 -0.00172 -0.00941 0.00330 186 22 H 1S 0.00733 -0.02709 -0.00757 -0.03822 -0.02894 187 2S -0.00223 -0.12721 -0.03866 -0.80713 0.16003 188 23 H 1S -0.02427 0.05663 -0.00820 -0.01518 0.06074 189 2S -0.07174 0.17625 -0.08743 -0.38020 0.35701 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11965 0.13058 0.13383 0.14566 1 1 C 1S -0.01389 0.03206 0.02478 0.00698 0.00054 2 2S 0.02316 -0.05366 -0.02330 -0.00432 0.01583 3 2PX 0.05267 -0.07380 -0.01651 0.10047 -0.15144 4 2PY 0.00392 -0.07121 -0.06051 -0.03912 -0.03844 5 2PZ 0.02472 -0.10527 -0.09655 -0.08516 0.01511 6 3S 0.16891 -0.61252 -0.45515 -0.15620 -0.26821 7 3PX 0.08388 -0.08244 -0.08787 0.10812 -0.25755 8 3PY 0.04204 -0.22539 -0.11345 0.09464 0.05013 9 3PZ 0.04959 -0.22003 -0.18135 -0.22169 0.04459 10 4XX -0.00473 0.00251 0.00057 0.00572 0.00038 11 4YY 0.00295 -0.00253 0.00088 -0.00495 -0.00778 12 4ZZ -0.00335 0.00060 0.00589 0.00181 0.00590 13 4XY -0.00458 0.00163 0.00314 0.00429 -0.00404 14 4XZ 0.00050 0.00226 0.00385 0.00438 -0.00350 15 4YZ -0.00340 0.00883 0.01199 -0.00336 0.00297 16 2 C 1S 0.00069 0.01268 0.02936 0.03309 0.00934 17 2S -0.00696 -0.02565 -0.04279 -0.04899 -0.01077 18 2PX 0.00341 -0.05744 -0.02785 -0.10623 0.09208 19 2PY 0.03204 -0.05312 -0.09089 -0.11855 -0.12989 20 2PZ 0.02888 0.00679 0.00154 0.06324 -0.06806 21 3S 0.03740 -0.13455 -0.42152 -0.60952 -0.21510 22 3PX -0.10366 -0.09739 -0.04150 -0.20821 0.16291 23 3PY 0.12142 -0.17150 -0.28528 -0.36174 -0.41712 24 3PZ 0.08856 0.14293 0.09952 -0.05596 -0.06557 25 4XX -0.00619 -0.00253 -0.00027 0.01177 -0.00481 26 4YY 0.00154 0.00836 0.01058 -0.00098 0.00371 27 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 0.00139 28 4XY -0.00609 -0.00279 -0.00007 -0.00301 0.01103 29 4XZ -0.00077 -0.00456 -0.00074 -0.00074 -0.00221 30 4YZ 0.00884 -0.00204 -0.00200 -0.00261 -0.00308 31 3 C 1S 0.00078 0.01271 0.02933 -0.03314 -0.00917 32 2S -0.00717 -0.02569 -0.04277 0.04905 0.01045 33 2PX 0.00215 -0.05730 -0.02769 0.10631 -0.09225 34 2PY -0.03265 0.05335 0.09084 -0.11848 -0.12967 35 2PZ 0.02988 0.00662 0.00130 -0.06320 0.06834 36 3S 0.03723 -0.13525 -0.42079 0.61012 0.21290 37 3PX -0.10467 -0.09744 -0.04131 0.20886 -0.16363 38 3PY -0.12244 0.17226 0.28550 -0.36145 -0.41586 39 3PZ 0.09095 0.14218 0.09898 0.05653 0.06631 40 4XX -0.00613 -0.00254 -0.00028 -0.01178 0.00479 41 4YY 0.00151 0.00837 0.01058 0.00097 -0.00368 42 4ZZ 0.00385 -0.00194 -0.00336 0.00412 -0.00136 43 4XY 0.00613 0.00276 0.00004 -0.00301 0.01108 44 4XZ -0.00069 -0.00459 -0.00074 0.00075 0.00219 45 4YZ -0.00887 0.00204 0.00200 -0.00260 -0.00309 46 4 C 1S -0.01375 0.03205 0.02474 -0.00695 -0.00054 47 2S 0.02288 -0.05364 -0.02320 0.00433 -0.01582 48 2PX 0.05418 -0.07418 -0.01673 -0.10057 0.15145 49 2PY -0.00401 0.07112 0.06035 -0.03905 -0.03828 50 2PZ 0.02411 -0.10532 -0.09643 0.08505 -0.01530 51 3S 0.16724 -0.61254 -0.45481 0.15513 0.26817 52 3PX 0.08642 -0.08333 -0.08817 -0.10841 0.25755 53 3PY -0.04157 0.22494 0.11295 0.09515 0.05002 54 3PZ 0.04846 -0.22047 -0.18068 0.22140 -0.04488 55 4XX -0.00470 0.00251 0.00057 -0.00573 -0.00036 56 4YY 0.00302 -0.00257 0.00085 0.00496 0.00778 57 4ZZ -0.00343 0.00062 0.00591 -0.00180 -0.00592 58 4XY 0.00452 -0.00161 -0.00314 0.00427 -0.00403 59 4XZ 0.00052 0.00226 0.00386 -0.00438 0.00348 60 4YZ 0.00343 -0.00883 -0.01199 -0.00338 0.00292 61 5 H 1S -0.01648 0.02477 0.05261 0.01457 -0.00736 62 2S -0.24890 0.75312 0.57875 0.20892 0.19673 63 6 H 1S -0.01646 0.02475 0.05261 -0.01455 0.00742 64 2S -0.24835 0.75361 0.57788 -0.20788 -0.19636 65 7 C 1S 0.01720 -0.01322 -0.02092 0.03535 0.01285 66 2S -0.05229 -0.00317 0.05866 -0.04744 -0.00540 67 2PX -0.07304 -0.07866 0.02197 -0.07297 0.23386 68 2PY 0.01097 0.06197 0.03942 -0.01372 0.04611 69 2PZ -0.13435 -0.06395 -0.05421 0.17407 -0.03218 70 3S -0.07676 0.37205 0.28535 -0.59115 -0.34534 71 3PX -0.28584 -0.09078 -0.03638 0.03172 0.45554 72 3PY -0.05883 0.20008 0.14666 -0.06465 0.27765 73 3PZ -0.28751 -0.14052 -0.10138 0.54819 0.03859 74 4XX 0.00940 0.00467 -0.00385 0.00531 0.00111 75 4YY -0.01160 -0.00397 0.00449 0.00682 0.00837 76 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 0.00141 77 4XY 0.01160 0.00848 0.00100 -0.00189 0.01040 78 4XZ 0.01185 0.00134 -0.00165 0.00688 -0.00629 79 4YZ 0.01586 0.00297 0.00351 0.00924 0.00103 80 8 H 1S -0.03764 -0.02224 -0.01705 0.00599 -0.02927 81 2S -0.34171 -0.47011 -0.37489 0.74628 0.07384 82 9 C 1S 0.01683 -0.01309 -0.02092 -0.03528 -0.01298 83 2S -0.05149 -0.00343 0.05865 0.04730 0.00563 84 2PX -0.07336 -0.07871 0.02233 0.07284 -0.23327 85 2PY -0.01183 -0.06183 -0.03956 -0.01372 0.04598 86 2PZ -0.13376 -0.06381 -0.05433 -0.17424 0.03290 87 3S -0.07376 0.37077 0.28538 0.59036 0.34629 88 3PX -0.28684 -0.09062 -0.03572 -0.03196 -0.45406 89 3PY 0.05701 -0.19960 -0.14717 -0.06451 0.27737 90 3PZ -0.28809 -0.13969 -0.10171 -0.54863 -0.03694 91 4XX 0.00931 0.00470 -0.00385 -0.00529 -0.00115 92 4YY -0.01160 -0.00396 0.00450 -0.00683 -0.00836 93 4ZZ -0.00144 -0.00129 -0.00116 0.00195 -0.00141 94 4XY -0.01160 -0.00848 -0.00102 -0.00189 0.01043 95 4XZ 0.01182 0.00136 -0.00166 -0.00685 0.00626 96 4YZ -0.01586 -0.00298 -0.00351 0.00922 0.00116 97 10 H 1S -0.03791 -0.02218 -0.01711 -0.00599 0.02957 98 2S -0.34542 -0.46845 -0.37544 -0.74621 -0.07194 99 11 H 1S 0.00511 0.02756 0.03575 0.00927 -0.03396 100 2S -0.10633 0.34581 0.59674 -0.69733 -0.59228 101 12 H 1S 0.00524 0.02756 0.03574 -0.00928 0.03404 102 2S -0.10523 0.34477 0.59703 0.69716 0.59496 103 13 O 1S -0.03311 0.00752 0.00922 0.00795 0.05798 104 2S 0.05690 -0.01021 0.00266 -0.00236 -0.07435 105 2PX -0.12563 -0.01542 -0.02855 -0.00991 -0.13073 106 2PY -0.04992 0.00433 0.01256 -0.00682 0.06181 107 2PZ -0.06861 -0.01373 0.01906 -0.07483 0.03532 108 3S 0.39009 -0.12565 -0.13457 -0.15683 -0.76496 109 3PX -0.19616 0.02354 -0.07903 0.00783 -0.18076 110 3PY -0.11289 0.04970 0.01395 0.04116 0.18685 111 3PZ -0.12226 0.03485 0.01686 -0.09070 0.05703 112 4XX -0.01121 -0.00456 0.01302 0.00729 0.02298 113 4YY -0.00519 -0.00070 0.00833 0.00477 0.01416 114 4ZZ -0.00704 0.00601 0.00609 -0.00122 0.02702 115 4XY 0.00012 -0.00287 -0.00520 -0.00271 0.00144 116 4XZ 0.00286 -0.00842 0.00776 -0.00386 0.00707 117 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00260 118 14 C 1S -0.00316 0.05428 -0.10122 0.00010 0.00007 119 2S 0.00895 -0.08099 0.16327 -0.00014 -0.00015 120 2PX 0.02709 -0.21283 0.19167 -0.00013 0.00016 121 2PY -0.00097 0.00007 -0.00025 0.06779 0.30596 122 2PZ 0.00870 -0.11631 0.03259 -0.00009 0.00068 123 3S 0.06196 -0.97852 1.52593 -0.00155 -0.00022 124 3PX 0.06515 -0.63858 0.48903 -0.00030 0.00035 125 3PY -0.00244 0.00027 -0.00062 0.13613 0.81916 126 3PZ 0.00325 -0.33984 0.10247 -0.00024 0.00182 127 4XX 0.00533 0.00214 -0.00665 0.00001 0.00001 128 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00005 129 4ZZ 0.00111 0.01277 -0.01111 0.00001 -0.00005 130 4XY -0.00007 0.00001 -0.00001 0.00363 0.01786 131 4XZ 0.00215 -0.00488 0.00183 0.00001 -0.00001 132 4YZ -0.00002 0.00001 -0.00001 -0.00547 0.01540 133 15 H 1S 0.01690 0.04024 -0.03995 0.00004 0.00003 134 2S -0.05513 0.79019 -1.13747 0.00085 0.00126 135 16 H 1S 0.02151 0.03790 -0.05357 0.00007 -0.00022 136 2S -0.02164 1.01271 -0.97442 0.00115 -0.00243 137 17 O 1S -0.03275 0.00745 0.00932 -0.00803 -0.05791 138 2S 0.05625 -0.01009 0.00253 0.00245 0.07426 139 2PX -0.12587 -0.01544 -0.02876 0.00980 0.13154 140 2PY 0.04931 -0.00421 -0.01269 -0.00661 0.06207 141 2PZ -0.06880 -0.01384 0.01914 0.07475 -0.03505 142 3S 0.38630 -0.12503 -0.13576 0.15775 0.76385 143 3PX -0.19704 0.02367 -0.07934 -0.00798 0.18216 144 3PY 0.11176 -0.04952 -0.01428 0.04150 0.18722 145 3PZ -0.12248 0.03471 0.01702 0.09061 -0.05673 146 4XX -0.01100 -0.00459 0.01306 -0.00732 -0.02294 147 4YY -0.00518 -0.00069 0.00835 -0.00479 -0.01414 148 4ZZ -0.00695 0.00599 0.00613 0.00118 -0.02699 149 4XY -0.00014 0.00287 0.00520 -0.00271 0.00139 150 4XZ 0.00291 -0.00843 0.00777 0.00385 -0.00704 151 4YZ -0.00216 0.00109 -0.00023 -0.00053 -0.00257 152 18 C 1S 0.03729 -0.00452 -0.00011 0.05302 -0.02586 153 2S -0.04934 -0.01083 -0.00894 -0.03704 0.04200 154 2PX 0.17726 0.00093 0.01689 0.01332 0.01076 155 2PY -0.03698 0.02100 0.01260 -0.02184 -0.05928 156 2PZ -0.04573 -0.09454 -0.03331 0.12566 -0.01944 157 3S -0.61043 0.20340 0.10588 -1.06571 0.28351 158 3PX 0.50216 0.04412 0.02193 0.03271 -0.03772 159 3PY -0.19797 0.09705 0.09894 0.15744 -0.09406 160 3PZ -0.14650 -0.25384 -0.09435 0.36910 -0.11337 161 4XX 0.01391 -0.00188 -0.00191 -0.00087 0.00496 162 4YY -0.00152 -0.00272 -0.00097 0.00549 -0.01000 163 4ZZ -0.00325 0.00171 0.00368 0.00709 -0.00090 164 4XY -0.01043 -0.00388 -0.00526 -0.00117 0.00026 165 4XZ -0.00727 0.00488 0.00346 -0.00107 0.00277 166 4YZ 0.00675 0.00113 -0.00426 0.00406 -0.00399 167 19 H 1S 0.07145 0.00054 -0.00345 -0.00933 0.01445 168 2S 1.01836 0.05214 0.03085 0.22140 -0.01283 169 20 H 1S -0.03537 -0.01134 0.00885 0.01977 -0.00611 170 2S -0.07350 -0.38703 -0.13290 0.74383 -0.18076 171 21 C 1S 0.03709 -0.00439 -0.00014 -0.05306 0.02584 172 2S -0.04911 -0.01093 -0.00889 0.03705 -0.04192 173 2PX 0.17728 0.00080 0.01680 -0.01355 -0.01002 174 2PY 0.03632 -0.02103 -0.01267 -0.02212 -0.05919 175 2PZ -0.04605 -0.09429 -0.03331 -0.12581 0.01889 176 3S -0.60702 0.20105 0.10633 1.06681 -0.28340 177 3PX 0.50140 0.04373 0.02151 -0.03322 0.03941 178 3PY 0.19623 -0.09742 -0.09898 0.15648 -0.09424 179 3PZ -0.14795 -0.25315 -0.09434 -0.36971 0.11152 180 4XX 0.01378 -0.00186 -0.00191 0.00088 -0.00497 181 4YY -0.00151 -0.00271 -0.00096 -0.00549 0.01003 182 4ZZ -0.00318 0.00171 0.00365 -0.00711 0.00088 183 4XY 0.01042 0.00390 0.00526 -0.00117 0.00029 184 4XZ -0.00730 0.00488 0.00346 0.00108 -0.00276 185 4YZ -0.00677 -0.00112 0.00427 0.00406 -0.00403 186 22 H 1S -0.03516 -0.01134 0.00884 -0.01977 0.00588 187 2S -0.07528 -0.38554 -0.13308 -0.74479 0.17748 188 23 H 1S 0.07098 0.00062 -0.00345 0.00929 -0.01430 189 2S 1.01537 0.05284 0.03042 -0.22195 0.01568 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01637 -0.04666 -0.02158 0.03045 0.01239 2 2S 0.01236 0.06384 0.03359 -0.05119 0.02396 3 2PX 0.00440 0.02729 -0.01584 0.00057 -0.03373 4 2PY 0.03533 0.05584 0.03157 -0.05937 -0.03646 5 2PZ 0.00902 0.08496 0.00794 -0.01675 -0.08883 6 3S 0.33002 0.90877 0.32010 -0.52008 -0.33786 7 3PX 0.03757 0.13761 -0.00779 0.02170 -0.08939 8 3PY 0.18530 0.00809 0.13086 -0.27146 -0.13071 9 3PZ 0.03105 0.32705 -0.01885 -0.02300 -0.14756 10 4XX 0.00118 -0.00187 -0.00198 0.00391 -0.00258 11 4YY 0.00077 0.00017 0.00343 -0.00458 0.00517 12 4ZZ -0.00533 -0.00327 -0.00519 0.00217 0.00788 13 4XY -0.00298 0.00103 0.00292 -0.00875 0.00001 14 4XZ -0.00499 -0.00127 -0.00381 0.00321 0.00112 15 4YZ 0.00218 0.00104 -0.00156 -0.00328 0.00655 16 2 C 1S 0.03874 -0.02854 0.04009 -0.07665 -0.01473 17 2S -0.06676 0.02458 -0.04731 0.08641 0.03582 18 2PX -0.03528 0.03412 0.03601 -0.11280 -0.00577 19 2PY -0.03027 0.14301 -0.00853 0.06736 0.00097 20 2PZ 0.03305 -0.05728 0.03566 -0.03721 -0.02007 21 3S -0.55903 0.60886 -0.70075 1.35411 0.17751 22 3PX -0.14181 0.00663 0.14191 -0.28899 -0.01960 23 3PY -0.20761 0.38587 0.01313 0.23090 0.04197 24 3PZ 0.02833 -0.27396 0.09480 -0.10273 -0.03335 25 4XX 0.00246 -0.00114 0.00289 -0.00416 -0.01037 26 4YY -0.00341 -0.00825 -0.00322 -0.00281 0.00552 27 4ZZ 0.00725 0.00254 0.00817 -0.00838 0.00292 28 4XY -0.00534 -0.00537 -0.00066 -0.00396 -0.00651 29 4XZ 0.00004 0.00375 0.00168 -0.00431 0.00254 30 4YZ 0.00442 -0.00873 0.00161 -0.00136 -0.00438 31 3 C 1S 0.03877 0.02870 0.03998 -0.07659 -0.01474 32 2S -0.06682 -0.02474 -0.04717 0.08633 0.03566 33 2PX -0.03475 -0.03415 0.03611 -0.11287 -0.00556 34 2PY 0.03072 0.14319 0.00820 -0.06740 -0.00103 35 2PZ 0.03264 0.05723 0.03553 -0.03696 -0.02038 36 3S -0.55931 -0.61177 -0.69914 1.35317 0.17889 37 3PX -0.14118 -0.00666 0.14187 -0.28899 -0.01989 38 3PY 0.20932 0.38669 -0.01450 -0.23088 -0.04114 39 3PZ 0.02765 0.27386 0.09406 -0.10176 -0.03446 40 4XX 0.00243 0.00112 0.00289 -0.00416 -0.01038 41 4YY -0.00339 0.00825 -0.00324 -0.00280 0.00551 42 4ZZ 0.00727 -0.00248 0.00817 -0.00837 0.00292 43 4XY 0.00529 -0.00536 0.00068 0.00396 0.00650 44 4XZ 0.00003 -0.00372 0.00168 -0.00431 0.00255 45 4YZ -0.00440 -0.00873 -0.00159 0.00134 0.00441 46 4 C 1S -0.01639 0.04663 -0.02162 0.03050 0.01218 47 2S 0.01245 -0.06363 0.03360 -0.05125 0.02432 48 2PX 0.00370 -0.02748 -0.01568 0.00052 -0.03382 49 2PY -0.03517 0.05573 -0.03168 0.05936 0.03627 50 2PZ 0.00921 -0.08532 0.00808 -0.01697 -0.08855 51 3S 0.32911 -0.90871 0.32191 -0.52142 -0.33523 52 3PX 0.03659 -0.13795 -0.00760 0.02141 -0.08903 53 3PY -0.18564 0.00739 -0.13057 0.27140 0.12986 54 3PZ 0.03178 -0.32760 -0.01876 -0.02372 -0.14587 55 4XX 0.00118 0.00186 -0.00199 0.00390 -0.00258 56 4YY 0.00073 -0.00014 0.00344 -0.00456 0.00512 57 4ZZ -0.00530 0.00328 -0.00519 0.00216 0.00789 58 4XY 0.00299 0.00103 -0.00293 0.00876 -0.00002 59 4XZ -0.00502 0.00126 -0.00382 0.00320 0.00111 60 4YZ -0.00221 0.00101 0.00155 0.00330 -0.00656 61 5 H 1S -0.01824 -0.02211 -0.02948 0.00963 0.03456 62 2S -0.27539 -0.76852 -0.23375 0.42924 0.44916 63 6 H 1S -0.01831 0.02219 -0.02949 0.00963 0.03445 64 2S -0.27504 0.76916 -0.23446 0.43017 0.44602 65 7 C 1S -0.02119 0.02748 0.02066 -0.01729 0.04293 66 2S 0.02509 -0.04264 -0.03553 0.03951 -0.05426 67 2PX 0.12015 0.09865 -0.00900 0.09306 -0.01719 68 2PY 0.00860 0.00984 -0.05530 0.04552 -0.10257 69 2PZ 0.16129 0.05960 0.03301 0.09173 0.04310 70 3S 0.21122 -0.33659 -0.28762 0.16515 -0.81824 71 3PX 0.35825 0.27915 -0.01157 0.20679 -0.05524 72 3PY 0.10483 -0.11365 -0.09379 0.06282 -0.41635 73 3PZ 0.39001 0.26579 0.08930 0.18720 0.11478 74 4XX -0.00626 0.00132 0.00262 -0.00337 0.00193 75 4YY 0.00760 0.01121 0.00107 0.00394 -0.00583 76 4ZZ -0.00234 0.00078 0.00287 0.00047 0.00629 77 4XY -0.00774 0.00447 -0.00420 -0.01254 0.00307 78 4XZ -0.01023 -0.00104 0.00207 -0.00986 0.01424 79 4YZ -0.02215 0.00516 0.00049 -0.01221 -0.00691 80 8 H 1S 0.04310 0.00074 0.02142 0.03364 0.07039 81 2S 0.40048 0.48836 0.35802 0.12592 0.82318 82 9 C 1S -0.02121 -0.02732 0.02072 -0.01738 0.04306 83 2S 0.02519 0.04246 -0.03568 0.03968 -0.05442 84 2PX 0.12144 -0.09875 -0.00910 0.09307 -0.01658 85 2PY -0.00872 0.01020 0.05544 -0.04552 0.10252 86 2PZ 0.16096 -0.05948 0.03314 0.09162 0.04345 87 3S 0.21061 0.33374 -0.28767 0.16631 -0.82073 88 3PX 0.36048 -0.27954 -0.01153 0.20659 -0.05341 89 3PY -0.10593 -0.11238 0.09473 -0.06276 0.41590 90 3PZ 0.38951 -0.26540 0.08990 0.18665 0.11662 91 4XX -0.00626 -0.00131 0.00263 -0.00339 0.00195 92 4YY 0.00764 -0.01123 0.00107 0.00393 -0.00577 93 4ZZ -0.00235 -0.00076 0.00287 0.00046 0.00628 94 4XY 0.00769 0.00446 0.00421 0.01253 -0.00309 95 4XZ -0.01026 0.00110 0.00209 -0.00987 0.01423 96 4YZ 0.02215 0.00519 -0.00050 0.01222 0.00689 97 10 H 1S 0.04294 -0.00048 0.02147 0.03361 0.07031 98 2S 0.39983 -0.48555 0.35913 0.12492 0.82569 99 11 H 1S -0.00672 0.05589 -0.00753 -0.03196 0.01179 100 2S 0.46608 0.83361 0.25391 -0.79404 -0.11442 101 12 H 1S -0.00689 -0.05580 -0.00735 -0.03200 0.01188 102 2S 0.46394 -0.83179 0.25665 -0.79494 -0.11455 103 13 O 1S 0.04114 0.02945 0.00057 0.02128 -0.06026 104 2S -0.06277 -0.02354 -0.00539 -0.03268 0.07911 105 2PX 0.14700 -0.09041 -0.05073 0.07108 0.00182 106 2PY 0.05470 0.04916 0.02097 0.03337 -0.15650 107 2PZ 0.06696 -0.00672 0.04671 0.10606 -0.04962 108 3S -0.52424 -0.45328 -0.01387 -0.27141 0.82434 109 3PX 0.28407 -0.11373 -0.10738 0.12234 -0.00546 110 3PY 0.13661 0.13142 0.05295 0.05429 -0.33486 111 3PZ 0.11150 -0.02695 0.11833 0.18251 -0.11763 112 4XX 0.01223 0.01946 -0.00114 0.01187 -0.02089 113 4YY 0.00951 0.01025 0.00076 0.00216 -0.01451 114 4ZZ 0.01403 0.01679 -0.00634 0.00637 -0.02868 115 4XY 0.00208 0.00140 -0.00255 0.00071 0.01101 116 4XZ -0.00271 0.00321 -0.00602 0.00125 0.00632 117 4YZ -0.00644 -0.00310 0.00907 0.00285 0.00412 118 14 C 1S 0.00448 0.00009 -0.00745 -0.00629 0.07047 119 2S -0.01556 -0.00015 0.00245 -0.00616 -0.10514 120 2PX -0.07330 0.00049 0.12430 0.12096 0.19820 121 2PY -0.00076 0.17783 0.00004 0.00008 -0.00045 122 2PZ 0.13020 -0.00006 -0.41340 -0.16520 0.12574 123 3S -0.06046 -0.00064 0.09744 0.12781 -0.79489 124 3PX -0.17873 0.00129 0.28621 0.24419 0.66033 125 3PY -0.00223 0.51172 0.00024 0.00012 -0.00151 126 3PZ 0.35645 -0.00001 -1.09164 -0.39717 0.46902 127 4XX -0.00247 0.00002 -0.00340 -0.00690 0.01578 128 4YY 0.00944 0.00002 -0.00478 0.00670 0.00932 129 4ZZ -0.00309 -0.00003 0.00820 -0.00365 -0.01765 130 4XY -0.00005 0.01323 0.00000 0.00000 -0.00003 131 4XZ -0.00537 0.00002 0.00770 0.00050 0.01197 132 4YZ -0.00004 0.00807 0.00000 0.00000 -0.00003 133 15 H 1S -0.00239 -0.00002 -0.04750 -0.03538 0.00265 134 2S 0.48074 -0.00099 -1.27664 -0.69099 0.15182 135 16 H 1S -0.04090 -0.00002 0.06371 -0.01913 -0.02195 136 2S -0.43807 0.00022 1.33799 0.40622 -0.24585 137 17 O 1S 0.04144 -0.02965 0.00053 0.02127 -0.06004 138 2S -0.06316 0.02380 -0.00531 -0.03267 0.07892 139 2PX 0.14635 0.09031 -0.05074 0.07117 0.00133 140 2PY -0.05503 0.04980 -0.02094 -0.03338 0.15629 141 2PZ 0.06721 0.00656 0.04661 0.10615 -0.04965 142 3S -0.52808 0.45585 -0.01348 -0.27118 0.82088 143 3PX 0.28306 0.11340 -0.10724 0.12245 -0.00609 144 3PY -0.13759 0.13256 -0.05288 -0.05421 0.33406 145 3PZ 0.11184 0.02664 0.11817 0.18257 -0.11770 146 4XX 0.01234 -0.01952 -0.00115 0.01187 -0.02077 147 4YY 0.00957 -0.01029 0.00076 0.00214 -0.01443 148 4ZZ 0.01417 -0.01689 -0.00634 0.00638 -0.02857 149 4XY -0.00209 0.00137 0.00255 -0.00072 -0.01102 150 4XZ -0.00267 -0.00319 -0.00603 0.00125 0.00634 151 4YZ 0.00644 -0.00314 -0.00907 -0.00285 -0.00411 152 18 C 1S -0.01071 0.05979 -0.03684 0.05109 -0.02100 153 2S 0.02898 -0.06963 0.04102 -0.04440 0.02069 154 2PX 0.16779 0.00201 0.04063 0.02763 -0.05113 155 2PY -0.01187 0.10945 0.04010 -0.07665 0.03186 156 2PZ -0.10780 0.02422 -0.01913 -0.08711 -0.11752 157 3S 0.06432 -0.95629 0.64339 -0.93621 0.43914 158 3PX 0.38152 -0.03135 0.19185 -0.05686 -0.02905 159 3PY 0.08450 0.26399 0.22575 -0.37319 0.11515 160 3PZ -0.28465 0.12330 0.02753 -0.31512 -0.33874 161 4XX -0.00288 -0.00091 -0.00004 0.00074 0.00760 162 4YY 0.00660 0.01882 0.00257 -0.00023 -0.00022 163 4ZZ -0.00428 -0.00752 -0.00905 0.01053 -0.01175 164 4XY -0.00818 0.00197 -0.00511 0.00844 0.00144 165 4XZ -0.00306 -0.00185 -0.00616 0.00950 0.00332 166 4YZ 0.00235 0.00190 -0.00157 0.01454 0.00898 167 19 H 1S 0.02808 0.00550 0.02544 -0.01995 0.02739 168 2S 0.59836 0.20437 -0.04735 0.47510 -0.12341 169 20 H 1S -0.02559 -0.01236 -0.01913 -0.01210 -0.06970 170 2S -0.58064 0.31140 -0.39286 0.08147 -0.69689 171 21 C 1S -0.01079 -0.05996 -0.03661 0.05103 -0.02077 172 2S 0.02916 0.06981 0.04073 -0.04431 0.02054 173 2PX 0.16777 -0.00203 0.04072 0.02757 -0.05103 174 2PY 0.01201 0.10921 -0.04029 0.07648 -0.03232 175 2PZ -0.10802 -0.02478 -0.01906 -0.08724 -0.11744 176 3S 0.06496 0.95963 0.64003 -0.93528 0.43446 177 3PX 0.38093 0.03182 0.19248 -0.05717 -0.02935 178 3PY -0.08430 0.26259 -0.22589 0.37244 -0.11702 179 3PZ -0.28560 -0.12472 0.02792 -0.31579 -0.33911 180 4XX -0.00286 0.00092 -0.00005 0.00076 0.00761 181 4YY 0.00656 -0.01880 0.00263 -0.00028 -0.00020 182 4ZZ -0.00428 0.00745 -0.00905 0.01055 -0.01175 183 4XY 0.00817 0.00201 0.00509 -0.00842 -0.00143 184 4XZ -0.00307 0.00184 -0.00618 0.00953 0.00330 185 4YZ -0.00235 0.00193 0.00154 -0.01452 -0.00900 186 22 H 1S -0.02563 0.01212 -0.01912 -0.01216 -0.06977 187 2S -0.58125 -0.31474 -0.39161 0.08084 -0.69650 188 23 H 1S 0.02818 -0.00535 0.02547 -0.01992 0.02745 189 2S 0.59855 -0.20476 -0.04567 0.47490 -0.12174 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21250 0.24290 0.24319 1 1 C 1S -0.01356 -0.08143 0.00846 0.01307 -0.00944 2 2S 0.01511 0.15595 -0.01256 -0.02787 0.01110 3 2PX 0.01888 0.06572 -0.04561 -0.04513 -0.11516 4 2PY -0.02535 0.03860 -0.02359 -0.10404 -0.05743 5 2PZ -0.03703 0.07636 -0.03231 -0.09375 -0.08706 6 3S 0.07313 0.80293 -0.24515 -0.47810 0.31591 7 3PX 0.09681 0.45257 -0.04740 -0.28634 -0.32345 8 3PY -0.04502 0.40620 -0.14573 -0.42060 -0.29767 9 3PZ -0.02030 0.68176 -0.06163 -0.42886 -0.46185 10 4XX -0.00275 0.00136 0.00256 0.00199 -0.00246 11 4YY -0.00809 -0.01526 -0.00035 0.00898 -0.00717 12 4ZZ 0.00074 -0.00357 -0.00316 -0.01467 0.00961 13 4XY 0.00094 0.00452 -0.00132 0.00546 -0.00520 14 4XZ -0.00206 0.00025 -0.00111 -0.00854 -0.00055 15 4YZ 0.00087 0.00606 -0.00085 -0.00959 -0.00309 16 2 C 1S 0.00057 0.05801 -0.01861 0.03418 -0.01277 17 2S -0.01447 -0.11047 0.02458 -0.04007 0.03939 18 2PX 0.00342 -0.02136 -0.01892 0.15875 0.02219 19 2PY -0.07826 -0.07862 0.04639 0.20725 -0.06402 20 2PZ -0.04750 -0.00387 -0.00195 0.12687 -0.04193 21 3S 0.01054 -0.53216 0.30018 -0.60654 -0.05840 22 3PX -0.26928 -0.18449 0.08891 0.65804 0.00557 23 3PY -0.34024 -0.71490 0.20101 1.01432 -0.18604 24 3PZ -0.01895 -0.06239 0.07220 0.57433 -0.46454 25 4XX -0.00408 0.00397 -0.00436 0.00483 0.00299 26 4YY 0.00063 -0.00247 -0.00223 0.00063 -0.00234 27 4ZZ 0.00294 0.01010 0.00200 -0.00099 -0.00217 28 4XY -0.00898 -0.00171 -0.00236 0.00621 -0.00693 29 4XZ 0.00162 0.00983 -0.00093 -0.00055 0.00083 30 4YZ -0.00411 -0.00892 -0.00327 0.00260 -0.02078 31 3 C 1S -0.00058 -0.05803 -0.01869 0.03533 0.00968 32 2S 0.01445 0.11050 0.02468 -0.04358 -0.03563 33 2PX -0.00347 0.02139 -0.01887 0.15632 -0.03651 34 2PY -0.07822 -0.07859 -0.04664 -0.21207 -0.04504 35 2PZ 0.04765 0.00392 -0.00180 0.13065 0.03015 36 3S -0.01011 0.53235 0.30121 -0.60243 0.11182 37 3PX 0.26906 0.18474 0.08936 0.65594 -0.06548 38 3PY -0.33972 -0.71451 -0.20217 -1.02658 -0.09362 39 3PZ 0.01899 0.06280 0.07306 0.61521 0.40999 40 4XX 0.00409 -0.00398 -0.00438 0.00455 -0.00340 41 4YY -0.00065 0.00246 -0.00223 0.00076 0.00222 42 4ZZ -0.00293 -0.01009 0.00199 -0.00070 0.00230 43 4XY -0.00897 -0.00173 0.00236 -0.00676 -0.00635 44 4XZ -0.00161 -0.00981 -0.00094 -0.00060 -0.00075 45 4YZ -0.00412 -0.00894 0.00324 -0.00447 -0.02043 46 4 C 1S 0.01356 0.08144 0.00863 0.01395 0.00817 47 2S -0.01503 -0.15592 -0.01283 -0.02886 -0.00856 48 2PX -0.01893 -0.06565 -0.04566 -0.03481 0.11896 49 2PY -0.02538 0.03846 0.02350 0.09801 -0.06647 50 2PZ 0.03710 -0.07645 -0.03248 -0.08610 0.09509 51 3S -0.07297 -0.80291 -0.24728 -0.50640 -0.26990 52 3PX -0.09652 -0.45296 -0.04824 -0.25746 0.34829 53 3PY -0.04525 0.40502 0.14605 0.39019 -0.33407 54 3PZ 0.02052 -0.68220 -0.06266 -0.38819 0.49840 55 4XX 0.00275 -0.00137 0.00256 0.00221 0.00229 56 4YY 0.00810 0.01528 -0.00031 0.00965 0.00630 57 4ZZ -0.00073 0.00357 -0.00316 -0.01552 -0.00826 58 4XY 0.00094 0.00450 0.00132 -0.00591 -0.00469 59 4XZ 0.00206 -0.00025 -0.00112 -0.00848 0.00133 60 4YZ 0.00086 0.00604 0.00086 0.00926 -0.00398 61 5 H 1S 0.00211 -0.03998 -0.00956 -0.03831 0.01614 62 2S 0.01996 -1.34335 0.25676 0.80114 0.63821 63 6 H 1S -0.00209 0.04006 -0.00952 -0.03972 -0.01255 64 2S -0.02028 1.34343 0.25886 0.74249 -0.70808 65 7 C 1S -0.05191 -0.00389 0.04851 -0.01547 -0.01140 66 2S 0.07146 0.03041 -0.09888 0.03312 0.03402 67 2PX 0.05299 -0.04197 -0.06687 0.04294 0.02762 68 2PY 0.01396 0.02044 -0.14931 0.03728 0.02945 69 2PZ -0.14395 0.00056 0.03276 0.03164 -0.03856 70 3S 0.84139 -0.21130 -0.67216 0.16082 0.04813 71 3PX -0.08793 -0.06384 -0.07635 -0.00087 0.09257 72 3PY 0.06098 0.31903 -0.25463 0.05081 0.19668 73 3PZ -0.42794 -0.03419 0.02920 0.02193 -0.11316 74 4XX -0.00322 -0.00275 0.00242 -0.00312 -0.00179 75 4YY -0.01198 -0.00214 0.00277 0.00139 0.00166 76 4ZZ -0.00083 0.00234 0.00044 -0.00114 0.00067 77 4XY 0.00185 -0.00138 0.01313 -0.00722 -0.00041 78 4XZ -0.00345 -0.00008 0.00095 -0.00174 -0.00563 79 4YZ -0.00720 -0.00172 0.00854 -0.00384 -0.00242 80 8 H 1S -0.02916 -0.00177 -0.02295 0.00191 -0.01262 81 2S -0.86368 -0.15987 0.59971 -0.09903 -0.26773 82 9 C 1S 0.05190 0.00383 0.04861 -0.01420 0.01265 83 2S -0.07142 -0.03021 -0.09907 0.02959 -0.03668 84 2PX -0.05298 0.04205 -0.06721 0.04003 -0.03139 85 2PY 0.01396 0.02027 0.14959 -0.03448 0.03253 86 2PZ 0.14423 -0.00068 0.03281 0.03563 0.03541 87 3S -0.84162 0.21180 -0.67289 0.15271 -0.06088 88 3PX 0.08819 0.06382 -0.07711 -0.00863 -0.09229 89 3PY 0.06130 0.31896 0.25582 -0.03321 0.19995 90 3PZ 0.42840 0.03391 0.02947 0.03442 0.11048 91 4XX 0.00322 0.00274 0.00243 -0.00292 0.00206 92 4YY 0.01197 0.00214 0.00277 0.00128 -0.00178 93 4ZZ 0.00084 -0.00233 0.00044 -0.00120 -0.00058 94 4XY 0.00185 -0.00136 -0.01312 0.00715 -0.00104 95 4XZ 0.00345 0.00009 0.00098 -0.00120 0.00577 96 4YZ -0.00718 -0.00171 -0.00855 0.00358 -0.00274 97 10 H 1S 0.02921 0.00187 -0.02283 0.00321 0.01240 98 2S 0.86450 0.15922 0.60115 -0.07093 0.27401 99 11 H 1S 0.00846 -0.03279 -0.01913 -0.00757 0.02727 100 2S -0.36700 -1.00398 -0.35841 -0.93543 -0.02289 101 12 H 1S -0.00844 0.03284 -0.01905 -0.00969 -0.02649 102 2S 0.36718 1.00415 -0.35662 -0.92948 0.10744 103 13 O 1S 0.00301 -0.00583 0.03327 0.00506 -0.00204 104 2S -0.00956 0.00177 -0.03143 -0.02472 -0.00372 105 2PX 0.00785 0.03876 -0.16260 0.06903 0.04917 106 2PY 0.02378 -0.01774 0.21556 -0.02178 -0.01215 107 2PZ 0.04724 0.01219 -0.13272 0.01236 0.03815 108 3S -0.00448 0.11826 -0.53551 0.00221 0.05002 109 3PX -0.00138 0.06991 -0.31826 0.08921 0.07786 110 3PY 0.00395 -0.06848 0.47991 -0.03604 -0.04483 111 3PZ 0.07393 0.01853 -0.23582 0.02903 0.07447 112 4XX -0.00325 -0.00255 0.00767 0.00182 -0.00461 113 4YY -0.00283 0.00023 0.01362 -0.00685 -0.00151 114 4ZZ 0.00685 -0.00605 0.01908 -0.00289 -0.00099 115 4XY 0.00373 -0.00212 -0.00367 0.00085 -0.00094 116 4XZ 0.00371 -0.00091 -0.01160 0.00231 0.00065 117 4YZ 0.00212 -0.00104 -0.00748 0.00185 -0.00044 118 14 C 1S 0.00002 0.00011 -0.11819 0.00798 -0.00031 119 2S -0.00006 -0.00016 0.18984 -0.02418 0.00101 120 2PX 0.00009 0.00030 -0.23617 0.03419 -0.00148 121 2PY -0.02596 -0.03022 -0.00007 -0.00269 -0.05927 122 2PZ -0.00006 0.00022 0.00878 0.04430 -0.00203 123 3S -0.00027 -0.00146 1.61132 -0.09472 0.00348 124 3PX 0.00025 0.00104 -0.92927 0.05201 -0.00197 125 3PY 0.01399 -0.21542 0.00031 -0.00914 -0.20272 126 3PZ -0.00015 0.00080 -0.10543 0.11776 -0.00532 127 4XX 0.00000 0.00001 -0.00112 -0.00293 0.00013 128 4YY 0.00001 0.00003 -0.02811 0.00800 -0.00036 129 4ZZ -0.00001 -0.00004 0.02829 -0.00729 0.00032 130 4XY 0.00036 -0.00226 0.00000 -0.00024 -0.00526 131 4XZ 0.00000 0.00001 -0.01328 0.00177 -0.00008 132 4YZ 0.00531 -0.00119 0.00001 0.00003 0.00036 133 15 H 1S -0.00003 -0.00001 0.04473 -0.00890 0.00038 134 2S -0.00025 0.00036 0.01721 0.08203 -0.00366 135 16 H 1S -0.00001 -0.00010 0.04825 -0.02837 0.00128 136 2S 0.00029 -0.00043 -0.49728 -0.11700 0.00562 137 17 O 1S -0.00300 0.00572 0.03317 0.00524 0.00156 138 2S 0.00953 -0.00159 -0.03129 -0.02423 0.00595 139 2PX -0.00771 -0.03850 -0.16273 0.06433 -0.05506 140 2PY 0.02381 -0.01727 -0.21563 0.02071 -0.01396 141 2PZ -0.04716 -0.01208 -0.13285 0.00864 -0.03900 142 3S 0.00447 -0.11655 -0.53397 -0.00293 -0.04961 143 3PX 0.00161 -0.06937 -0.31832 0.08213 -0.08527 144 3PY 0.00401 -0.06735 -0.47980 0.03189 -0.04752 145 3PZ -0.07379 -0.01839 -0.23596 0.02202 -0.07652 146 4XX 0.00326 0.00254 0.00763 0.00226 0.00442 147 4YY 0.00282 -0.00026 0.01360 -0.00665 0.00211 148 4ZZ -0.00685 0.00601 0.01904 -0.00279 0.00124 149 4XY 0.00372 -0.00213 0.00368 -0.00091 -0.00086 150 4XZ -0.00372 0.00094 -0.01160 0.00221 -0.00085 151 4YZ 0.00211 -0.00105 0.00748 -0.00186 -0.00028 152 18 C 1S 0.09116 -0.02789 -0.00938 -0.04193 0.05672 153 2S -0.06287 0.07103 0.00257 0.02538 -0.06420 154 2PX 0.17536 -0.00050 -0.02560 0.09023 -0.20578 155 2PY 0.03145 0.07776 0.01907 0.04854 0.25227 156 2PZ -0.05800 -0.00884 -0.05150 0.06979 0.02025 157 3S -1.81704 0.05359 0.24754 0.94268 -0.94841 158 3PX 0.49528 -0.16659 0.04019 0.60471 -0.83910 159 3PY 0.46479 0.46341 0.02978 0.28216 1.07573 160 3PZ -0.37466 -0.19150 -0.10847 0.64819 0.03257 161 4XX 0.00349 -0.00390 0.00459 -0.01018 -0.00556 162 4YY 0.01318 -0.00021 -0.00160 0.00268 0.02264 163 4ZZ 0.00485 -0.00574 -0.00572 -0.00051 -0.00878 164 4XY 0.00358 -0.00078 0.00327 -0.00871 -0.00608 165 4XZ 0.00232 -0.00509 -0.00017 -0.02466 0.00763 166 4YZ -0.00326 -0.00259 0.00856 -0.01171 -0.00169 167 19 H 1S 0.00809 -0.01989 0.01882 0.03932 -0.05107 168 2S 1.16684 -0.37602 -0.02422 0.09208 -0.96877 169 20 H 1S -0.00078 -0.02878 -0.03636 0.06948 -0.02913 170 2S 0.04277 -0.42263 -0.30425 0.12604 0.14503 171 21 C 1S -0.09119 0.02793 -0.00938 -0.04699 -0.05266 172 2S 0.06296 -0.07104 0.00251 0.03112 0.06159 173 2PX -0.17533 0.00050 -0.02537 0.10910 0.19666 174 2PY 0.03144 0.07781 -0.01896 -0.02636 0.25576 175 2PZ 0.05798 0.00874 -0.05169 0.06677 -0.02701 176 3S 1.81722 -0.05436 0.24836 1.02662 0.85825 177 3PX -0.49531 0.16644 0.04144 0.68196 0.78041 178 3PY 0.46517 0.46399 -0.02896 -0.18576 1.09751 179 3PZ 0.37362 0.19052 -0.10909 0.63922 -0.09296 180 4XX -0.00350 0.00390 0.00460 -0.00972 0.00643 181 4YY -0.01318 0.00020 -0.00164 0.00072 -0.02280 182 4ZZ -0.00485 0.00576 -0.00569 0.00024 0.00882 183 4XY 0.00358 -0.00077 -0.00328 0.00806 -0.00686 184 4XZ -0.00232 0.00509 -0.00017 -0.02527 -0.00536 185 4YZ -0.00325 -0.00258 -0.00857 0.01153 -0.00271 186 22 H 1S 0.00069 0.02881 -0.03636 0.07159 0.02273 187 2S -0.04371 0.42293 -0.30517 0.10606 -0.15488 188 23 H 1S -0.00809 0.01984 0.01892 0.04371 0.04726 189 2S -1.16698 0.37618 -0.02237 0.18098 0.95666 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S 0.02000 0.04507 -0.06150 0.01568 -0.01485 2 2S -0.01991 -0.05042 0.04027 -0.03181 0.00786 3 2PX -0.03749 -0.06485 -0.03415 0.03034 0.01090 4 2PY 0.06416 0.19075 0.04258 0.01181 0.02401 5 2PZ -0.10302 0.02007 -0.14401 0.04122 -0.04375 6 3S -0.47345 -1.31119 2.01338 -0.38721 0.65711 7 3PX -0.21374 -0.24162 -0.29160 0.08831 -0.06454 8 3PY 0.24962 1.30264 0.74002 0.16076 -0.23423 9 3PZ -0.44898 -0.07716 -1.18405 0.20228 -0.43652 10 4XX -0.00194 -0.00435 0.00309 0.00270 -0.00744 11 4YY 0.01180 0.02231 0.00821 0.00184 0.00673 12 4ZZ -0.00585 -0.01559 -0.02128 -0.00657 0.00173 13 4XY -0.00184 0.00178 0.01163 0.00160 0.00109 14 4XZ -0.00625 -0.01612 0.00158 0.00120 0.01036 15 4YZ -0.00585 -0.00174 0.03134 -0.00034 -0.00210 16 2 C 1S 0.02266 0.05279 0.05181 -0.01291 0.00630 17 2S -0.02695 -0.06041 -0.04463 -0.01106 0.06157 18 2PX 0.01692 0.16480 -0.06304 -0.05364 -0.00469 19 2PY 0.02417 0.03953 0.12512 0.02950 -0.00236 20 2PZ 0.05242 0.02365 -0.22913 0.00954 0.01463 21 3S -0.62078 -1.30518 -1.51734 0.38811 -0.48407 22 3PX -0.00278 0.63237 -0.41393 -0.01060 -0.00197 23 3PY 0.10129 0.09605 0.87428 -0.10628 0.31461 24 3PZ 0.12313 0.28144 -1.42346 0.09307 -0.19255 25 4XX -0.00045 0.00789 -0.00038 0.01060 -0.00650 26 4YY -0.01373 -0.01970 -0.00192 -0.00874 0.00471 27 4ZZ 0.01530 0.01837 0.00955 -0.00542 0.00785 28 4XY -0.01023 0.00893 -0.00476 0.01042 0.01100 29 4XZ 0.00452 0.01092 -0.00360 -0.00041 0.00052 30 4YZ -0.00068 0.01670 -0.01764 0.00291 -0.00667 31 3 C 1S -0.02255 -0.05262 0.05195 0.01313 -0.00624 32 2S 0.02681 0.06026 -0.04472 0.01082 -0.06164 33 2PX -0.01627 -0.16521 -0.06274 0.05332 0.00460 34 2PY 0.02288 0.03901 -0.12564 0.02904 -0.00238 35 2PZ -0.05171 -0.02425 -0.22895 -0.01075 -0.01507 36 3S 0.61926 1.30041 -1.52167 -0.39460 0.48225 37 3PX 0.00568 -0.63421 -0.41154 0.00929 0.00105 38 3PY 0.09557 0.09269 -0.87671 -0.11006 0.31408 39 3PZ -0.12028 -0.28543 -1.42272 -0.09897 0.19094 40 4XX 0.00045 -0.00792 -0.00032 -0.01061 0.00652 41 4YY 0.01374 0.01973 -0.00198 0.00876 -0.00471 42 4ZZ -0.01529 -0.01834 0.00957 0.00544 -0.00785 43 4XY -0.01029 0.00892 0.00470 0.01043 0.01103 44 4XZ -0.00451 -0.01097 -0.00358 0.00040 -0.00053 45 4YZ -0.00074 0.01670 0.01761 0.00297 -0.00669 46 4 C 1S -0.01992 -0.04527 -0.06135 -0.01594 0.01478 47 2S 0.01983 0.05058 0.04001 0.03200 -0.00787 48 2PX 0.03726 0.06451 -0.03428 -0.03052 -0.01102 49 2PY 0.06482 0.19066 -0.04348 0.01166 0.02414 50 2PZ 0.10250 -0.02074 -0.14394 -0.04174 0.04376 51 3S 0.47065 1.31710 2.00977 0.39578 -0.65478 52 3PX 0.21230 0.23952 -0.29163 -0.08983 0.06459 53 3PY 0.25248 1.30079 -0.74604 0.15712 -0.23477 54 3PZ 0.44677 0.07229 -1.18457 -0.20752 0.43541 55 4XX 0.00196 0.00435 0.00310 -0.00269 0.00743 56 4YY -0.01175 -0.02228 0.00823 -0.00178 -0.00672 57 4ZZ 0.00578 0.01552 -0.02129 0.00648 -0.00176 58 4XY -0.00184 0.00180 -0.01164 0.00153 0.00106 59 4XZ 0.00624 0.01613 0.00159 -0.00121 -0.01037 60 4YZ -0.00577 -0.00177 -0.03136 -0.00048 -0.00213 61 5 H 1S -0.02304 -0.06780 0.08779 0.00305 0.02650 62 2S 0.46125 -0.17218 0.19525 -0.12619 0.18603 63 6 H 1S 0.02284 0.06802 0.08759 -0.00265 -0.02641 64 2S -0.45734 0.17285 0.19496 0.12693 -0.18602 65 7 C 1S 0.04400 -0.01577 -0.00558 0.01645 0.10928 66 2S -0.08045 0.02073 0.02746 0.02447 -0.10569 67 2PX -0.05164 0.03574 0.00305 0.14079 -0.11454 68 2PY 0.00192 -0.01249 -0.01391 0.23686 0.16477 69 2PZ 0.11190 -0.08273 -0.03867 0.09489 -0.24878 70 3S -0.76771 0.31182 0.13715 -1.23571 -2.60515 71 3PX 0.10670 -0.13957 -0.05391 0.67961 -1.08514 72 3PY 0.16402 -0.05960 0.08241 1.77616 1.84266 73 3PZ 0.44627 -0.23758 -0.00802 0.36131 -1.04412 74 4XX 0.00362 -0.00040 0.00157 -0.00172 -0.01135 75 4YY 0.00765 -0.00532 0.00588 0.02373 0.02629 76 4ZZ -0.00130 -0.00169 -0.00281 -0.00713 -0.00869 77 4XY -0.00036 -0.00090 -0.00608 0.00490 0.00248 78 4XZ 0.00696 -0.00196 0.00535 -0.01626 0.01081 79 4YZ 0.00414 -0.00115 0.00177 -0.00045 -0.00496 80 8 H 1S 0.03625 -0.02348 0.00065 -0.04909 0.07988 81 2S 0.69489 -0.35964 -0.21648 -0.30238 -1.11748 82 9 C 1S -0.04396 0.01570 -0.00549 -0.01648 -0.10929 83 2S 0.08049 -0.02056 0.02757 -0.02444 0.10561 84 2PX 0.05158 -0.03561 0.00372 -0.14064 0.11463 85 2PY 0.00213 -0.01261 0.01279 0.23688 0.16465 86 2PZ -0.11194 0.08274 -0.03875 -0.09519 0.24867 87 3S 0.76674 -0.31068 0.13124 1.23684 2.60536 88 3PX -0.10694 0.13945 -0.05215 -0.67957 1.08508 89 3PY 0.16420 -0.06006 -0.09104 1.77551 1.84315 90 3PZ -0.44635 0.23762 -0.00792 -0.36228 1.04242 91 4XX -0.00364 0.00041 0.00157 0.00174 0.01133 92 4YY -0.00762 0.00533 0.00598 -0.02371 -0.02633 93 4ZZ 0.00131 0.00167 -0.00286 0.00709 0.00873 94 4XY -0.00037 -0.00087 0.00608 0.00494 0.00248 95 4XZ -0.00693 0.00197 0.00527 0.01627 -0.01081 96 4YZ 0.00414 -0.00114 -0.00177 -0.00045 -0.00495 97 10 H 1S -0.03611 0.02341 0.00037 0.04909 -0.07985 98 2S -0.69412 0.35843 -0.21989 0.30102 1.11653 99 11 H 1S 0.06990 0.07942 -0.02824 0.03984 -0.00382 100 2S 0.00478 -0.10565 -0.41972 0.12393 0.15023 101 12 H 1S -0.06994 -0.07952 -0.02777 -0.03995 0.00379 102 2S -0.01052 0.10467 -0.41926 -0.12543 -0.15011 103 13 O 1S -0.00148 -0.00155 0.00068 0.02050 -0.03943 104 2S 0.01864 -0.01700 -0.00090 -0.05548 0.02450 105 2PX -0.00890 0.00543 -0.00456 0.21007 -0.19610 106 2PY -0.03111 -0.00183 0.01662 -0.07452 -0.00612 107 2PZ -0.03837 0.00249 -0.01103 0.13836 -0.12050 108 3S -0.05963 0.10193 -0.02479 -0.19532 0.93444 109 3PX 0.05474 -0.04167 0.00375 0.50969 -0.38680 110 3PY -0.02172 0.00089 -0.00362 -0.20658 -0.29344 111 3PZ -0.02767 -0.00803 -0.00170 0.33779 -0.26330 112 4XX 0.00186 -0.00650 -0.00255 -0.00340 -0.01617 113 4YY 0.00868 -0.00744 0.00170 0.00973 -0.00151 114 4ZZ -0.00264 -0.00355 0.00179 -0.00278 -0.02684 115 4XY -0.00533 -0.00117 0.00090 -0.02204 -0.02846 116 4XZ -0.00538 0.00135 -0.00108 0.00176 0.01164 117 4YZ -0.00365 0.00513 0.00052 -0.01349 -0.00896 118 14 C 1S -0.00002 -0.00001 -0.00291 0.00002 -0.00004 119 2S 0.00005 -0.00003 -0.00490 -0.00001 -0.00001 120 2PX -0.00003 0.00003 -0.00336 0.00003 -0.00003 121 2PY 0.02142 0.00190 0.00004 -0.03250 0.34541 122 2PZ 0.00004 -0.00003 -0.00931 0.00001 -0.00007 123 3S 0.00016 0.00015 0.02543 -0.00074 0.00070 124 3PX -0.00013 -0.00011 -0.04976 0.00057 -0.00046 125 3PY -0.08056 0.01693 0.00198 -0.94195 -0.13282 126 3PZ 0.00024 -0.00011 -0.02530 0.00013 -0.00021 127 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 128 4YY -0.00001 0.00000 -0.00498 -0.00002 -0.00001 129 4ZZ 0.00000 -0.00001 0.00101 -0.00001 0.00001 130 4XY -0.00121 -0.00071 0.00003 -0.01230 0.02169 131 4XZ 0.00000 -0.00001 -0.00178 0.00000 -0.00002 132 4YZ -0.00467 -0.00091 -0.00001 0.00448 0.00613 133 15 H 1S 0.00003 0.00002 0.00936 -0.00002 0.00009 134 2S 0.00019 -0.00010 0.00356 -0.00001 -0.00010 135 16 H 1S -0.00001 -0.00003 0.00405 0.00000 0.00003 136 2S -0.00031 0.00007 0.02607 0.00012 0.00004 137 17 O 1S 0.00147 0.00157 0.00073 -0.02053 0.03946 138 2S -0.01865 0.01697 -0.00113 0.05546 -0.02457 139 2PX 0.00887 -0.00537 -0.00376 -0.21009 0.19610 140 2PY -0.03113 -0.00194 -0.01628 -0.07454 -0.00622 141 2PZ 0.03819 -0.00237 -0.01050 -0.13823 0.12035 142 3S 0.05992 -0.10233 -0.02467 0.19594 -0.93465 143 3PX -0.05488 0.04181 0.00553 -0.50956 0.38654 144 3PY -0.02174 0.00083 0.00472 -0.20634 -0.29376 145 3PZ 0.02743 0.00816 -0.00042 -0.33738 0.26313 146 4XX -0.00187 0.00650 -0.00260 0.00337 0.01619 147 4YY -0.00868 0.00745 0.00172 -0.00975 0.00148 148 4ZZ 0.00261 0.00357 0.00176 0.00277 0.02687 149 4XY -0.00533 -0.00118 -0.00080 -0.02203 -0.02848 150 4XZ 0.00537 -0.00133 -0.00105 -0.00175 -0.01164 151 4YZ -0.00365 0.00513 -0.00048 -0.01349 -0.00894 152 18 C 1S -0.01107 -0.01790 0.01192 0.00339 0.00384 153 2S 0.00018 0.02395 -0.00976 0.00573 -0.01645 154 2PX 0.12759 0.09740 -0.00815 0.07056 -0.00517 155 2PY 0.19858 0.14037 -0.07245 -0.04722 -0.02478 156 2PZ -0.18129 0.24938 -0.03221 0.02275 0.02772 157 3S 0.25572 0.26925 -0.49709 -0.19319 0.07168 158 3PX 0.65545 0.41242 -0.11323 0.05701 -0.02048 159 3PY 0.70955 0.52243 -0.29537 -0.22181 -0.12667 160 3PZ -0.61469 1.00765 0.12743 0.02559 0.17233 161 4XX -0.00763 0.00338 -0.00197 -0.01236 0.00457 162 4YY 0.01256 0.00853 0.01261 -0.00218 -0.00102 163 4ZZ -0.01054 -0.01305 -0.01021 0.01117 0.00074 164 4XY 0.00375 0.00263 0.02350 0.00271 0.00150 165 4XZ -0.00336 -0.01073 -0.00383 0.00300 0.00018 166 4YZ -0.00450 0.00439 0.00491 0.00145 -0.00076 167 19 H 1S 0.00591 0.01372 -0.04456 -0.02876 0.01229 168 2S 0.47174 -0.15856 0.07184 0.25749 -0.02318 169 20 H 1S -0.06248 -0.00501 -0.03237 0.04666 0.00190 170 2S -1.30603 0.62491 0.18344 0.23580 0.19383 171 21 C 1S 0.01086 0.01795 0.01192 -0.00334 -0.00383 172 2S -0.00002 -0.02396 -0.00977 -0.00586 0.01642 173 2PX -0.12692 -0.09760 -0.00789 -0.07075 0.00513 174 2PY 0.19871 0.14022 0.07199 -0.04716 -0.02484 175 2PZ 0.18140 -0.24961 -0.03139 -0.02263 -0.02765 176 3S -0.25104 -0.27126 -0.49724 0.19126 -0.07229 177 3PX -0.65214 -0.41347 -0.11274 -0.05766 0.02026 178 3PY 0.70924 0.52180 0.29423 -0.22055 -0.12649 179 3PZ 0.61689 -1.00787 0.13105 -0.02455 -0.17219 180 4XX 0.00759 -0.00337 -0.00197 0.01237 -0.00458 181 4YY -0.01255 -0.00847 0.01261 0.00221 0.00102 182 4ZZ 0.01054 0.01299 -0.01021 -0.01121 -0.00075 183 4XY 0.00382 0.00253 -0.02353 0.00262 0.00148 184 4XZ 0.00325 0.01072 -0.00382 -0.00303 -0.00016 185 4YZ -0.00441 0.00443 -0.00495 0.00139 -0.00078 186 22 H 1S 0.06278 0.00501 -0.03233 -0.04686 -0.00195 187 2S 1.30628 -0.62428 0.18688 -0.23464 -0.19359 188 23 H 1S -0.00570 -0.01397 -0.04457 0.02860 -0.01238 189 2S -0.47094 0.15926 0.07120 -0.25760 0.02323 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S 0.09086 0.00826 0.03929 0.01144 -0.00344 2 2S -0.02630 0.05822 -0.01585 0.16099 -0.30038 3 2PX 0.08717 0.17992 0.01830 0.17636 0.01711 4 2PY 0.17902 0.04460 -0.21501 -0.25648 -0.10622 5 2PZ 0.06259 -0.12313 0.19505 0.07105 0.17609 6 3S -3.40721 -0.14948 -1.77161 -0.42866 0.32257 7 3PX 0.60364 -0.14710 0.49736 -0.19756 -0.03275 8 3PY 2.40520 -0.16635 -1.52066 0.29595 0.17377 9 3PZ 1.28242 0.15330 2.38825 -0.02286 -0.18810 10 4XX -0.00364 -0.00114 -0.00028 -0.00930 0.00715 11 4YY 0.01029 -0.00342 -0.02168 0.05320 -0.02517 12 4ZZ -0.00675 0.02080 0.01176 -0.00057 -0.04692 13 4XY 0.00265 -0.00772 0.00232 0.00501 0.00582 14 4XZ -0.00371 0.00284 -0.00769 0.00923 -0.02641 15 4YZ 0.01065 -0.01668 0.00617 0.02107 0.00613 16 2 C 1S -0.07624 -0.00685 -0.04848 -0.01058 -0.00186 17 2S 0.06368 0.11345 -0.00603 -0.03884 -0.02992 18 2PX -0.08857 0.10317 0.12991 -0.14215 -0.01774 19 2PY -0.12662 -0.06457 -0.06712 0.04943 -0.03014 20 2PZ -0.16751 0.08986 0.11085 -0.09074 -0.30088 21 3S 2.15760 0.01604 2.35202 0.28868 -0.19181 22 3PX -0.72188 -0.04136 0.78353 0.35109 0.10221 23 3PY -1.79946 0.04323 -1.07980 -0.25510 0.14350 24 3PZ -0.25925 -0.15104 2.28393 0.27584 0.48179 25 4XX -0.00390 0.01020 0.01322 0.00329 0.02657 26 4YY -0.00237 -0.00727 0.00987 0.00014 -0.00478 27 4ZZ 0.01307 0.00741 -0.02333 -0.01643 -0.01570 28 4XY -0.00537 0.00753 0.00466 0.01588 0.01496 29 4XZ 0.00925 0.01513 0.01098 0.01682 -0.00324 30 4YZ 0.01643 -0.01778 0.01276 0.02509 0.02606 31 3 C 1S 0.07624 -0.00668 0.04858 -0.01014 -0.00194 32 2S -0.06345 0.11368 0.00606 -0.03892 -0.02962 33 2PX 0.08897 0.10236 -0.12958 -0.14313 -0.01808 34 2PY -0.12613 0.06463 -0.06704 -0.05032 0.02998 35 2PZ 0.16752 0.08914 -0.11033 -0.09107 -0.30103 36 3S -2.15792 0.00588 -2.35355 0.26921 -0.18957 37 3PX 0.72352 -0.04652 -0.78469 0.34549 0.10246 38 3PY -1.79861 -0.04710 -1.08425 0.24590 -0.14127 39 3PZ 0.26045 -0.16325 -2.28279 0.25711 0.48285 40 4XX 0.00395 0.01015 -0.01332 0.00322 0.02662 41 4YY 0.00238 -0.00731 -0.00980 0.00000 -0.00481 42 4ZZ -0.01308 0.00753 0.02347 -0.01623 -0.01565 43 4XY -0.00542 -0.00743 0.00473 -0.01584 -0.01496 44 4XZ -0.00925 0.01509 -0.01118 0.01678 -0.00318 45 4YZ 0.01645 0.01787 0.01286 -0.02497 -0.02609 46 4 C 1S -0.09085 0.00819 -0.03939 0.01110 -0.00337 47 2S 0.02600 0.05828 0.01430 0.16128 -0.30047 48 2PX -0.08714 0.18000 -0.02041 0.17614 0.01683 49 2PY 0.17861 -0.04587 -0.21693 0.25496 0.10640 50 2PZ -0.06282 -0.12412 -0.19466 0.06906 0.17625 51 3S 3.40762 -0.14431 1.77405 -0.41253 0.31997 52 3PX -0.60612 -0.14911 -0.49315 -0.20206 -0.03172 53 3PY 2.40370 0.15558 -1.52121 -0.30614 -0.17465 54 3PZ -1.28459 0.14231 -2.38653 -0.04221 -0.18612 55 4XX 0.00367 -0.00117 0.00037 -0.00931 0.00716 56 4YY -0.01035 -0.00325 0.02130 0.05338 -0.02520 57 4ZZ 0.00673 0.02073 -0.01188 -0.00059 -0.04692 58 4XY 0.00265 0.00773 0.00231 -0.00507 -0.00580 59 4XZ 0.00370 0.00286 0.00765 0.00936 -0.02639 60 4YZ 0.01070 0.01673 0.00628 -0.02105 -0.00620 61 5 H 1S 0.04300 0.00061 0.03454 0.10848 -0.10297 62 2S -0.99328 0.08029 -0.48838 0.02717 -0.04117 63 6 H 1S -0.04306 0.00056 -0.03559 0.10838 -0.10294 64 2S 0.99316 0.08168 0.48766 0.03201 -0.04209 65 7 C 1S 0.01376 0.00819 0.01271 -0.00982 0.01870 66 2S -0.03194 0.19202 -0.08259 -0.04604 -0.10545 67 2PX -0.05431 -0.08919 -0.13582 -0.15365 -0.04654 68 2PY -0.01547 -0.31196 -0.03278 0.03238 -0.15526 69 2PZ -0.00740 -0.19953 -0.03030 0.18403 -0.25120 70 3S -0.22180 -0.04156 0.02814 0.00114 0.07848 71 3PX 0.07256 0.10016 0.13270 0.26923 0.00629 72 3PY 0.00523 0.40036 -0.15596 -0.11867 0.13874 73 3PZ 0.00649 0.28561 0.04585 -0.14174 0.27994 74 4XX -0.00094 -0.01309 -0.01034 -0.01255 -0.01140 75 4YY -0.00047 0.06767 -0.00218 -0.00050 -0.00391 76 4ZZ 0.00006 -0.01000 0.00937 -0.00675 0.01964 77 4XY 0.00125 -0.00021 0.00380 0.00751 0.01783 78 4XZ 0.00360 0.03392 0.00250 -0.01447 0.01265 79 4YZ 0.00073 0.00277 0.00337 0.01022 0.00185 80 8 H 1S 0.02041 0.12556 0.04234 -0.08162 0.11485 81 2S 0.14676 -0.00129 0.22612 0.14931 0.09044 82 9 C 1S -0.01372 0.00806 -0.01262 -0.00990 0.01876 83 2S 0.03222 0.19219 0.08212 -0.04515 -0.10568 84 2PX 0.05424 -0.08886 0.13742 -0.15247 -0.04710 85 2PY -0.01487 0.31221 -0.03358 -0.03284 0.15498 86 2PZ 0.00681 -0.19927 0.02979 0.18438 -0.25118 87 3S 0.22160 -0.03928 -0.02821 -0.00043 0.07792 88 3PX -0.07299 0.10103 -0.13561 0.26798 0.00713 89 3PY 0.00461 -0.39937 -0.15552 0.11668 -0.13906 90 3PZ -0.00606 0.28694 -0.04623 -0.14280 0.28015 91 4XX 0.00091 -0.01301 0.01052 -0.01249 -0.01141 92 4YY 0.00056 0.06758 0.00191 -0.00042 -0.00388 93 4ZZ -0.00004 -0.01004 -0.00930 -0.00683 0.01966 94 4XY 0.00125 0.00026 0.00387 -0.00749 -0.01783 95 4XZ -0.00352 0.03391 -0.00251 -0.01449 0.01266 96 4YZ 0.00073 -0.00282 0.00344 -0.01019 -0.00186 97 10 H 1S -0.02011 0.12525 -0.04239 -0.08194 0.11500 98 2S -0.14695 -0.00066 -0.22734 0.14698 0.09068 99 11 H 1S 0.08703 -0.05113 -0.03830 0.01632 -0.04425 100 2S -0.73433 -0.00418 -0.27733 0.04207 -0.05289 101 12 H 1S -0.08709 -0.05077 0.03846 0.01650 -0.04428 102 2S 0.73459 -0.00373 0.27723 0.04489 -0.05348 103 13 O 1S -0.00433 -0.01241 -0.00555 0.00025 -0.00862 104 2S 0.03222 0.00211 0.01338 -0.08481 0.06222 105 2PX -0.06337 -0.10451 -0.05454 -0.06016 0.02802 106 2PY 0.01036 0.06624 0.01653 0.04722 -0.10926 107 2PZ -0.00591 -0.02810 -0.03850 0.08018 -0.14334 108 3S -0.00757 0.31848 0.07656 0.41177 -0.20919 109 3PX -0.03929 0.07176 -0.01422 -0.03390 0.02313 110 3PY 0.00035 -0.28087 0.00013 -0.14200 0.05470 111 3PZ -0.02378 -0.03037 -0.01613 0.09140 -0.03184 112 4XX 0.00493 -0.03484 0.00583 -0.01416 -0.00665 113 4YY 0.01065 0.06145 0.00693 0.01555 -0.00575 114 4ZZ 0.00236 -0.03801 -0.01273 -0.04762 0.01187 115 4XY -0.00460 -0.02828 -0.02202 -0.02610 0.00351 116 4XZ 0.00105 0.00415 -0.00743 0.01173 -0.03729 117 4YZ -0.00454 -0.01172 -0.01160 -0.00602 -0.00323 118 14 C 1S 0.00000 -0.00507 0.00003 -0.00298 0.01418 119 2S 0.00003 0.28779 -0.00180 0.24090 -0.11590 120 2PX 0.00010 -0.37677 0.00306 -0.46282 0.23459 121 2PY 0.07968 0.00031 0.21616 0.00085 -0.00032 122 2PZ -0.00014 -0.16391 0.00028 0.04635 -0.07760 123 3S -0.00004 -0.77700 0.00455 -0.56221 0.14304 124 3PX -0.00020 0.81098 -0.00693 1.06142 -0.33854 125 3PY -0.00706 -0.00010 -0.25592 -0.00058 0.00043 126 3PZ 0.00040 0.35891 -0.00046 -0.13592 0.27216 127 4XX 0.00003 0.02730 -0.00005 -0.00535 0.01896 128 4YY -0.00002 -0.04092 0.00018 -0.01632 0.01105 129 4ZZ -0.00002 0.00173 -0.00009 0.02065 -0.01366 130 4XY 0.00517 0.00006 0.01083 0.00006 -0.00002 131 4XZ -0.00002 0.00235 -0.00015 0.03194 -0.00192 132 4YZ 0.00291 0.00002 -0.00303 0.00002 -0.00002 133 15 H 1S 0.00015 0.00251 0.00090 -0.19725 0.08015 134 2S 0.00011 -0.02741 0.00097 -0.20380 0.12758 135 16 H 1S -0.00008 -0.03606 -0.00014 0.06203 -0.02973 136 2S -0.00013 -0.02039 -0.00008 0.03658 -0.12341 137 17 O 1S 0.00429 -0.01237 0.00559 0.00028 -0.00861 138 2S -0.03207 0.00215 -0.01254 -0.08508 0.06222 139 2PX 0.06331 -0.10422 0.05552 -0.05947 0.02786 140 2PY 0.01039 -0.06619 0.01744 -0.04705 0.10918 141 2PZ 0.00563 -0.02792 0.03790 0.08050 -0.14351 142 3S 0.00765 0.31713 -0.08186 0.41191 -0.20917 143 3PX 0.03930 0.07225 0.01397 -0.03375 0.02321 144 3PY 0.00060 0.28064 -0.00256 0.14228 -0.05467 145 3PZ 0.02346 -0.03009 0.01543 0.09155 -0.03173 146 4XX -0.00494 -0.03485 -0.00550 -0.01425 -0.00663 147 4YY -0.01059 0.06147 -0.00738 0.01542 -0.00572 148 4ZZ -0.00236 -0.03794 0.01334 -0.04758 0.01186 149 4XY -0.00460 0.02817 -0.02239 0.02591 -0.00343 150 4XZ -0.00108 0.00413 0.00731 0.01176 -0.03729 151 4YZ -0.00452 0.01165 -0.01170 0.00590 0.00329 152 18 C 1S 0.05513 0.00113 0.01133 -0.00263 -0.00001 153 2S 0.01999 0.05977 -0.00368 0.03133 -0.02585 154 2PX -0.10078 0.13133 0.11037 0.09607 0.10965 155 2PY -0.03749 -0.13552 0.20413 0.18482 0.18489 156 2PZ -0.04943 -0.07573 0.06148 0.08321 -0.07403 157 3S -1.77142 -0.12234 -0.10683 0.00881 0.18563 158 3PX -1.19917 -0.12235 0.31878 -0.10109 -0.06901 159 3PY 0.28828 0.12206 1.16085 -0.15674 -0.20131 160 3PZ -1.30028 0.12872 -0.01393 -0.13476 0.09905 161 4XX 0.01210 -0.02864 -0.02004 0.00492 -0.00667 162 4YY -0.00252 0.02826 0.00828 -0.02642 -0.03812 163 4ZZ -0.00419 0.01179 0.01220 0.02126 0.04465 164 4XY -0.00206 0.01466 -0.00869 0.00405 0.02393 165 4XZ 0.02780 0.00249 0.00729 0.01480 0.02424 166 4YZ 0.00113 -0.01625 -0.00117 0.00479 -0.00329 167 19 H 1S -0.04492 -0.11396 -0.06220 -0.00759 -0.11355 168 2S -0.28598 0.09352 0.02997 0.03069 0.04438 169 20 H 1S -0.06899 0.07685 0.05913 0.02495 0.12952 170 2S -0.25760 0.03258 -0.21480 -0.05887 -0.04939 171 21 C 1S -0.05512 0.00112 -0.01133 -0.00276 0.00003 172 2S -0.01997 0.05973 0.00311 0.03151 -0.02583 173 2PX 0.10100 0.13038 -0.11179 0.09556 0.10971 174 2PY -0.03737 0.13617 0.20406 -0.18291 -0.18514 175 2PZ 0.04917 -0.07655 -0.06211 0.08304 -0.07382 176 3S 1.77123 -0.12296 0.10806 0.01027 0.18470 177 3PX 1.19972 -0.12469 -0.31786 -0.10312 -0.06974 178 3PY 0.29078 -0.11595 1.16060 0.16580 0.20096 179 3PZ 1.29902 0.12723 0.01307 -0.13387 0.09771 180 4XX -0.01219 -0.02850 0.02021 0.00509 -0.00665 181 4YY 0.00251 0.02829 -0.00838 -0.02652 -0.03810 182 4ZZ 0.00429 0.01163 -0.01235 0.02118 0.04464 183 4XY -0.00210 -0.01470 -0.00864 -0.00409 -0.02388 184 4XZ -0.02778 0.00253 -0.00744 0.01471 0.02438 185 4YZ 0.00108 0.01621 -0.00117 -0.00471 0.00345 186 22 H 1S 0.06893 0.07624 -0.05948 0.02459 0.12949 187 2S 0.25748 0.03263 0.21481 -0.05691 -0.04984 188 23 H 1S 0.04495 -0.11361 0.06296 -0.00705 -0.11374 189 2S 0.28602 0.09308 -0.03077 0.03077 0.04428 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53409 0.54682 0.57018 0.57365 1 1 C 1S 0.00565 0.00196 0.00155 -0.01579 -0.03660 2 2S -0.24028 0.12098 -0.02508 0.08201 -0.12670 3 2PX 0.24197 -0.12771 -0.08512 -0.17366 0.16516 4 2PY 0.09129 -0.12671 -0.01551 0.25255 -0.29692 5 2PZ 0.05674 0.02625 0.08676 -0.04553 0.04088 6 3S 0.30013 -0.10788 -0.15448 -0.04110 0.75130 7 3PX -0.16614 0.13560 0.20833 0.08890 -0.26151 8 3PY -0.12944 0.17904 -0.16497 -0.26898 0.28850 9 3PZ -0.14449 -0.02184 0.23882 -0.01613 -0.61212 10 4XX 0.00139 -0.00623 -0.00002 0.00736 0.02770 11 4YY -0.04604 0.03442 -0.00241 -0.01785 -0.07004 12 4ZZ 0.01631 0.00033 -0.00639 0.00439 -0.01060 13 4XY -0.00375 0.00181 -0.00228 0.02935 0.00379 14 4XZ 0.00860 -0.01229 0.00540 0.01535 -0.02847 15 4YZ 0.03573 -0.00761 0.00003 0.03003 0.00775 16 2 C 1S -0.00182 0.00640 -0.01238 0.03624 -0.00158 17 2S -0.08203 0.08062 0.01286 -0.00445 -0.09636 18 2PX 0.14763 0.04148 -0.06997 -0.05071 0.06537 19 2PY 0.00065 -0.05706 -0.00158 0.18401 -0.07514 20 2PZ -0.09231 -0.06495 0.01917 0.08318 -0.32921 21 3S -0.22333 -0.11202 0.40089 0.13047 -0.98633 22 3PX -0.20533 -0.20423 0.15733 0.10577 -0.16647 23 3PY 0.25308 0.02668 -0.21120 -0.22591 0.74760 24 3PZ 0.10076 0.20486 0.23127 -0.34156 0.26904 25 4XX -0.01055 0.00346 0.00584 -0.03100 0.03492 26 4YY 0.03740 0.00001 -0.00461 0.05828 -0.03396 27 4ZZ -0.04552 0.02372 -0.00111 0.01597 -0.03976 28 4XY -0.02722 0.00459 0.01740 0.03807 -0.04067 29 4XZ -0.03806 0.01308 0.00014 0.04620 -0.04283 30 4YZ -0.00366 0.02371 0.00341 -0.01370 -0.00844 31 3 C 1S -0.00175 0.00643 0.01240 0.03622 0.00221 32 2S -0.08180 0.08054 -0.01329 -0.00629 0.09619 33 2PX 0.14732 0.04204 0.06941 -0.05132 -0.06655 34 2PY -0.00069 0.05706 -0.00206 -0.18321 -0.07734 35 2PZ -0.09241 -0.06527 -0.01876 0.07800 0.33109 36 3S -0.22592 -0.11419 -0.39995 0.11419 0.98783 37 3PX -0.20548 -0.20589 -0.15569 0.10489 0.16778 38 3PY -0.25443 -0.02763 -0.21081 0.21358 0.74879 39 3PZ 0.09918 0.20451 -0.23241 -0.33972 -0.27647 40 4XX -0.01063 0.00346 -0.00589 -0.03033 -0.03530 41 4YY 0.03750 -0.00005 0.00461 0.05760 0.03473 42 4ZZ -0.04547 0.02373 0.00109 0.01531 0.04007 43 4XY 0.02715 -0.00449 0.01738 -0.03758 -0.04131 44 4XZ -0.03808 0.01306 -0.00013 0.04556 0.04357 45 4YZ 0.00355 -0.02366 0.00354 0.01386 -0.00815 46 4 C 1S 0.00562 0.00196 -0.00161 -0.01650 0.03632 47 2S -0.24015 0.12085 0.02478 0.07997 0.12816 48 2PX 0.24203 -0.12739 0.08475 -0.17226 -0.16791 49 2PY -0.09123 0.12663 -0.01638 -0.24812 -0.30136 50 2PZ 0.05655 0.02590 -0.08698 -0.04413 -0.04152 51 3S 0.30188 -0.10708 0.15467 -0.02678 -0.75079 52 3PX -0.16693 0.13515 -0.20811 0.08515 0.26262 53 3PY 0.12837 -0.17987 -0.16431 0.26394 0.29392 54 3PZ -0.14674 -0.02291 -0.23844 -0.02908 0.61109 55 4XX 0.00139 -0.00624 0.00008 0.00793 -0.02755 56 4YY -0.04605 0.03442 0.00226 -0.01907 0.06976 57 4ZZ 0.01636 0.00034 0.00632 0.00414 0.01071 58 4XY 0.00382 -0.00188 -0.00233 -0.02932 0.00327 59 4XZ 0.00865 -0.01234 -0.00538 0.01500 0.02875 60 4YZ -0.03565 0.00756 0.00001 -0.03012 0.00729 61 5 H 1S 0.12784 -0.05399 -0.01343 0.12890 -0.16117 62 2S -0.09629 0.02644 -0.10868 -0.04176 0.09899 63 6 H 1S 0.12786 -0.05399 0.01349 0.12599 0.16301 64 2S -0.09557 0.02678 0.10871 -0.03944 -0.09941 65 7 C 1S -0.01557 -0.00719 0.05310 0.00452 -0.01011 66 2S -0.06283 0.23105 -0.12430 0.14912 -0.21100 67 2PX 0.21148 0.38829 -0.17067 -0.11835 0.05070 68 2PY 0.15278 -0.00990 0.03929 0.08118 -0.12175 69 2PZ -0.00156 -0.07394 -0.09132 0.01765 -0.24501 70 3S -0.01140 -0.30217 -1.13634 -0.45599 0.77481 71 3PX -0.16880 -0.49221 -0.11794 0.18006 0.01673 72 3PY -0.28972 -0.00380 0.91163 -0.28458 -0.04053 73 3PZ 0.11888 0.05329 -0.34796 -0.01328 0.69088 74 4XX -0.00594 -0.01550 0.01099 -0.02048 0.00918 75 4YY -0.01904 0.03917 -0.00189 0.01265 -0.02728 76 4ZZ -0.00679 -0.00915 0.00152 0.03424 -0.00789 77 4XY -0.01455 -0.04169 -0.01500 0.02006 0.00532 78 4XZ -0.01458 0.00772 0.02098 0.00382 0.00574 79 4YZ -0.01273 -0.03252 -0.01280 -0.03675 -0.00185 80 8 H 1S 0.02081 0.11927 0.06572 0.15114 -0.02120 81 2S 0.14190 -0.07852 -0.44068 0.11608 0.13822 82 9 C 1S -0.01567 -0.00744 -0.05307 0.00430 0.01022 83 2S -0.06244 0.23127 0.12279 0.14552 0.21370 84 2PX 0.21163 0.38951 0.16803 -0.11953 -0.05179 85 2PY -0.15260 0.01012 0.03915 -0.07736 -0.12223 86 2PZ -0.00138 -0.07374 0.09153 0.01305 0.24520 87 3S -0.00967 -0.29672 1.13834 -0.44330 -0.78195 88 3PX -0.16824 -0.49270 0.12153 0.18482 -0.01494 89 3PY 0.29098 0.00678 0.91197 0.28381 -0.03785 90 3PZ 0.11949 0.05540 0.34707 -0.00245 -0.69149 91 4XX -0.00591 -0.01555 -0.01092 -0.02018 -0.00947 92 4YY -0.01905 0.03914 0.00162 0.01193 0.02759 93 4ZZ -0.00677 -0.00922 -0.00140 0.03424 0.00832 94 4XY 0.01452 0.04162 -0.01527 -0.02013 0.00507 95 4XZ -0.01462 0.00758 -0.02100 0.00400 -0.00563 96 4YZ 0.01272 0.03243 -0.01297 0.03675 -0.00131 97 10 H 1S 0.02067 0.11878 -0.06635 0.15031 0.02327 98 2S 0.14241 -0.07689 0.44076 0.11809 -0.13717 99 11 H 1S 0.12425 -0.02865 0.01493 0.33611 0.18217 100 2S -0.21040 0.09044 -0.04629 -0.05432 0.22065 101 12 H 1S 0.12411 -0.02854 -0.01477 0.33902 -0.17695 102 2S -0.21003 0.09058 0.04629 -0.05069 -0.22228 103 13 O 1S 0.00684 0.00073 -0.01250 -0.00459 0.00374 104 2S -0.08063 -0.16926 0.09265 -0.00817 -0.00562 105 2PX -0.01569 0.07262 0.00390 0.00829 -0.01577 106 2PY 0.16027 0.18138 -0.28523 0.08711 -0.04917 107 2PZ 0.04321 -0.03395 -0.05229 -0.04863 -0.06472 108 3S 0.26703 0.62341 -0.39704 0.15814 -0.26910 109 3PX 0.03628 -0.03273 -0.30847 -0.04143 0.13987 110 3PY -0.07422 -0.20157 0.03598 -0.04308 0.05859 111 3PZ -0.05031 -0.15983 -0.10973 -0.07182 0.05563 112 4XX -0.01508 -0.04572 -0.02715 0.00332 -0.02927 113 4YY 0.01476 -0.00491 -0.00372 0.00237 0.00242 114 4ZZ -0.01623 -0.05289 0.02132 -0.01107 0.00315 115 4XY -0.00085 0.00537 0.06190 0.00524 -0.01648 116 4XZ 0.02745 0.04366 -0.04638 0.00043 -0.02618 117 4YZ 0.00170 0.00886 0.01958 -0.00622 0.00074 118 14 C 1S -0.01485 -0.02370 0.00009 -0.00488 -0.00004 119 2S 0.12861 0.14501 -0.00056 0.04265 0.00029 120 2PX -0.25286 -0.23344 0.00084 0.00943 0.00015 121 2PY -0.00085 -0.00225 -0.84179 -0.00062 0.02000 122 2PZ -0.12012 -0.27310 0.00072 -0.17869 -0.00132 123 3S -0.19988 -0.25602 0.00086 -0.05976 -0.00052 124 3PX 0.42917 0.21334 -0.00017 0.01955 -0.00029 125 3PY 0.00150 0.00391 1.45701 0.00114 -0.06937 126 3PZ 0.20683 0.57004 -0.00122 0.50307 0.00368 127 4XX 0.00481 0.01348 0.00001 0.00466 0.00004 128 4YY -0.03162 -0.02814 0.00008 -0.01605 -0.00010 129 4ZZ -0.00030 -0.02573 0.00004 -0.00241 -0.00003 130 4XY -0.00005 -0.00017 -0.07799 0.00009 -0.00724 131 4XZ -0.00658 -0.03318 0.00016 -0.01471 -0.00013 132 4YZ -0.00002 -0.00009 -0.03735 0.00016 -0.01226 133 15 H 1S -0.00988 0.13724 -0.00056 0.04843 0.00053 134 2S -0.06562 0.09272 -0.00035 0.11410 0.00100 135 16 H 1S -0.04594 -0.16914 0.00033 -0.05866 -0.00046 136 2S -0.04793 -0.08229 -0.00012 -0.22663 -0.00151 137 17 O 1S 0.00685 0.00079 0.01245 -0.00454 -0.00382 138 2S -0.08075 -0.16974 -0.09177 -0.00845 0.00542 139 2PX -0.01570 0.07269 -0.00416 0.00763 0.01608 140 2PY -0.16077 -0.18274 -0.28400 -0.08598 -0.05032 141 2PZ 0.04337 -0.03372 0.05237 -0.05006 0.06403 142 3S 0.26765 0.62550 0.39409 0.15295 0.27183 143 3PX 0.03686 -0.03110 0.30860 -0.03917 -0.14065 144 3PY 0.07430 0.20182 0.03518 0.04184 0.05952 145 3PZ -0.05005 -0.15927 0.11067 -0.07030 -0.05680 146 4XX -0.01503 -0.04561 0.02730 0.00267 0.02927 147 4YY 0.01477 -0.00490 0.00373 0.00240 -0.00242 148 4ZZ -0.01628 -0.05300 -0.02113 -0.01118 -0.00336 149 4XY 0.00096 -0.00505 0.06191 -0.00486 -0.01655 150 4XZ 0.02752 0.04389 0.04603 -0.00030 0.02623 151 4YZ -0.00167 -0.00877 0.01963 0.00628 0.00081 152 18 C 1S 0.00372 -0.00175 0.00776 -0.00972 0.00356 153 2S -0.16898 0.03805 -0.02044 0.09987 -0.18286 154 2PX -0.24006 -0.03326 0.05012 0.27751 -0.23420 155 2PY 0.06812 0.12047 0.04366 0.26208 0.02559 156 2PZ -0.31574 0.21671 0.03878 0.08243 -0.24363 157 3S 0.22560 -0.07212 -0.06299 -0.36624 0.84098 158 3PX 0.27796 0.07886 -0.11567 -0.36697 0.56976 159 3PY -0.08970 -0.17294 0.08223 -0.35478 -0.37092 160 3PZ 0.34627 -0.29660 -0.08818 -0.02956 0.64049 161 4XX -0.00573 0.04765 -0.01022 0.00024 -0.01465 162 4YY -0.04002 -0.01673 0.00323 -0.02783 0.00205 163 4ZZ 0.01969 -0.02373 0.00551 0.01837 0.00937 164 4XY -0.00563 -0.01680 -0.00015 -0.01253 0.00688 165 4XZ -0.02069 -0.00006 0.00987 -0.00238 0.00225 166 4YZ -0.01679 0.03143 0.00030 -0.03905 0.00728 167 19 H 1S 0.01829 0.14785 -0.02550 0.01454 -0.05012 168 2S -0.03878 -0.08079 0.01918 -0.03036 0.08237 169 20 H 1S 0.14530 -0.15849 0.01589 0.11053 0.09495 170 2S -0.08340 0.04425 0.01418 0.02158 0.12962 171 21 C 1S 0.00370 -0.00178 -0.00777 -0.00962 -0.00373 172 2S -0.16888 0.03800 0.02060 0.09648 0.18433 173 2PX -0.24045 -0.03361 -0.04946 0.27462 0.23854 174 2PY -0.06847 -0.11976 0.04435 -0.26279 0.02106 175 2PZ -0.31534 0.21656 -0.03918 0.07894 0.24454 176 3S 0.22593 -0.07167 0.06293 -0.35154 -0.84713 177 3PX 0.27814 0.07957 0.11466 -0.35958 -0.57536 178 3PY 0.09138 0.17295 0.08121 0.36226 -0.36476 179 3PZ 0.34599 -0.29662 0.08880 -0.02018 -0.63919 180 4XX -0.00580 0.04771 0.00997 -0.00012 0.01476 181 4YY -0.03997 -0.01684 -0.00304 -0.02761 -0.00263 182 4ZZ 0.01973 -0.02369 -0.00543 0.01841 -0.00911 183 4XY 0.00560 0.01683 -0.00022 0.01239 0.00705 184 4XZ -0.02067 -0.00019 -0.00985 -0.00224 -0.00242 185 4YZ 0.01689 -0.03144 0.00044 0.03899 0.00780 186 22 H 1S 0.14544 -0.15853 -0.01544 0.11195 -0.09326 187 2S -0.08315 0.04412 -0.01411 0.02377 -0.12867 188 23 H 1S 0.01809 0.14808 0.02479 0.01365 0.05069 189 2S -0.03875 -0.08091 -0.01880 -0.02839 -0.08284 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.00712 0.03402 -0.03173 0.01261 0.05547 2 2S -0.12808 -0.03921 -0.25536 0.05688 -0.18053 3 2PX -0.28733 0.21267 0.28206 0.07798 0.04385 4 2PY 0.05171 -0.00354 0.17016 -0.15652 0.20085 5 2PZ 0.11243 -0.02712 -0.37535 0.06267 0.11224 6 3S -0.06646 -0.46460 0.36769 -0.53655 0.25815 7 3PX 0.24817 -0.01215 -0.26716 0.01684 0.05750 8 3PY -0.06654 -0.24614 -0.10796 0.23238 -0.45465 9 3PZ -0.01457 0.70427 0.43501 0.23768 0.19098 10 4XX 0.00804 -0.01945 0.00899 -0.02714 -0.03748 11 4YY -0.02042 0.00601 -0.04870 0.03020 0.04950 12 4ZZ -0.02037 0.02946 -0.06213 0.00614 0.02551 13 4XY 0.00789 0.00577 -0.03206 0.00820 -0.00427 14 4XZ -0.02561 -0.00332 -0.07267 -0.02854 0.02728 15 4YZ 0.00029 -0.00226 0.00727 0.02141 -0.01836 16 2 C 1S -0.00858 -0.00978 0.02908 -0.02170 -0.02631 17 2S -0.08758 0.05410 -0.18627 -0.03480 0.02393 18 2PX -0.04079 0.31328 -0.00961 0.32391 0.17005 19 2PY 0.08961 -0.12912 0.06467 0.14505 -0.05235 20 2PZ -0.07408 0.06817 -0.13894 -0.12629 0.36241 21 3S 0.14477 0.30678 0.35885 0.46903 -0.01129 22 3PX 0.08658 -0.28255 0.07138 -0.30896 -0.15380 23 3PY -0.26155 -0.04693 -0.04305 -0.97293 0.04333 24 3PZ 0.22109 0.54972 -0.00852 0.40804 -0.12431 25 4XX 0.00096 -0.00075 0.00584 -0.01247 0.01640 26 4YY -0.00473 0.00974 -0.03167 0.02122 -0.03421 27 4ZZ -0.01234 -0.00612 0.03951 -0.02518 -0.01702 28 4XY -0.02200 -0.02165 -0.02102 -0.01571 -0.01089 29 4XZ -0.01204 -0.00640 0.05176 0.02294 -0.04416 30 4YZ -0.00293 0.00993 -0.01158 0.02271 0.01011 31 3 C 1S -0.00924 0.00882 0.02908 -0.02168 0.02626 32 2S -0.08311 -0.06073 -0.18624 -0.03485 -0.02380 33 2PX -0.01560 -0.31516 -0.00988 0.32439 -0.16994 34 2PY -0.07943 -0.13519 -0.06482 -0.14514 -0.05271 35 2PZ -0.06815 -0.07397 -0.13891 -0.12518 -0.36202 36 3S 0.16777 -0.29421 0.35828 0.46971 0.01174 37 3PX 0.06310 0.28841 0.07194 -0.31095 0.15422 38 3PY 0.26450 -0.02633 0.04288 0.97404 0.04423 39 3PZ 0.26104 -0.52895 -0.00903 0.40473 0.12376 40 4XX 0.00081 0.00102 0.00582 -0.01256 -0.01636 41 4YY -0.00384 -0.01045 -0.03162 0.02123 0.03419 42 4ZZ -0.01275 0.00504 0.03947 -0.02509 0.01693 43 4XY 0.02359 -0.01960 0.02108 0.01563 -0.01090 44 4XZ -0.01247 0.00520 0.05172 0.02295 0.04422 45 4YZ 0.00211 0.01004 0.01172 -0.02278 0.01009 46 4 C 1S -0.00442 -0.03437 -0.03174 0.01271 -0.05543 47 2S -0.13059 0.02906 -0.25533 0.05680 0.18104 48 2PX -0.26955 -0.23431 0.28196 0.07719 -0.04387 49 2PY -0.05195 -0.00613 -0.17036 0.15558 0.20118 50 2PZ 0.10959 0.03640 -0.37516 0.06251 -0.11228 51 3S -0.10180 0.45715 0.36800 -0.53593 -0.25888 52 3PX 0.24576 0.03191 -0.26721 0.01785 -0.05744 53 3PY 0.08548 -0.24275 0.10795 -0.23177 -0.45551 54 3PZ 0.03973 -0.70271 0.43430 0.23754 -0.19050 55 4XX 0.00646 0.01992 0.00893 -0.02722 0.03740 56 4YY -0.01982 -0.00737 -0.04863 0.03037 -0.04941 57 4ZZ -0.01797 -0.03098 -0.06212 0.00619 -0.02539 58 4XY -0.00833 0.00530 0.03206 -0.00827 -0.00420 59 4XZ -0.02577 0.00120 -0.07268 -0.02845 -0.02725 60 4YZ -0.00013 -0.00207 -0.00736 -0.02142 -0.01830 61 5 H 1S -0.05709 0.07634 -0.31627 0.09168 0.17411 62 2S -0.00821 -0.21921 -0.00302 -0.11511 -0.10978 63 6 H 1S -0.05070 -0.08131 -0.31626 0.09214 -0.17392 64 2S -0.02499 0.21812 -0.00285 -0.11502 0.10992 65 7 C 1S -0.01790 0.01862 -0.01708 0.00677 -0.02229 66 2S -0.29227 0.04764 -0.03859 0.11528 -0.01547 67 2PX -0.16899 0.40366 0.01945 -0.05608 -0.07499 68 2PY 0.15781 0.32834 0.18694 0.12281 -0.33165 69 2PZ -0.14396 0.12674 0.03308 0.06738 -0.14245 70 3S 0.17614 -0.37025 -0.12848 -0.36284 -0.14502 71 3PX 0.48412 -1.03318 -0.00307 -0.00302 0.24996 72 3PY -0.46583 -0.08307 -0.39724 -0.31424 0.76101 73 3PZ 0.25506 -0.10248 0.04158 0.04709 0.13317 74 4XX -0.01646 -0.03080 -0.01017 -0.01020 0.04521 75 4YY -0.05070 0.05136 -0.02623 -0.01000 -0.06451 76 4ZZ 0.02288 -0.02855 -0.00097 0.03996 0.00362 77 4XY 0.03358 0.00208 -0.00221 -0.00515 -0.00141 78 4XZ -0.02798 -0.00561 -0.00235 0.01022 -0.00386 79 4YZ 0.02421 -0.01176 0.00917 -0.05938 0.00981 80 8 H 1S -0.08469 0.10916 -0.04671 0.29999 -0.19552 81 2S 0.34948 -0.07083 0.19289 0.04823 -0.13929 82 9 C 1S -0.01624 -0.02003 -0.01705 0.00683 0.02229 83 2S -0.28730 -0.07123 -0.03836 0.11561 0.01622 84 2PX -0.13644 -0.41541 0.01957 -0.05536 0.07531 85 2PY -0.18430 0.31437 -0.18700 -0.12291 -0.33197 86 2PZ -0.13292 -0.13738 0.03319 0.06763 0.14291 87 3S 0.14328 0.38390 -0.12985 -0.36584 0.14315 88 3PX 0.39950 1.06780 -0.00385 -0.00515 -0.25068 89 3PY 0.47008 -0.04574 0.39699 0.31263 0.76193 90 3PZ 0.24441 0.12136 0.04025 0.04585 -0.13409 91 4XX -0.01892 0.02947 -0.01018 -0.01022 -0.04525 92 4YY -0.04631 -0.05535 -0.02621 -0.00993 0.06454 93 4ZZ 0.02055 0.03018 -0.00095 0.03992 -0.00354 94 4XY -0.03363 -0.00051 0.00222 0.00516 -0.00133 95 4XZ -0.02828 0.00331 -0.00236 0.01020 0.00388 96 4YZ -0.02309 -0.01371 -0.00915 0.05942 0.00985 97 10 H 1S -0.07526 -0.11622 -0.04668 0.30026 0.19591 98 2S 0.34153 0.09780 0.19226 0.04727 0.13939 99 11 H 1S -0.05020 0.01477 -0.06016 0.04103 0.15373 100 2S 0.09107 -0.04860 0.08309 0.42059 -0.05184 101 12 H 1S -0.04903 -0.02074 -0.06018 0.04093 -0.15382 102 2S 0.08708 0.05668 0.08316 0.42028 0.05231 103 13 O 1S 0.00076 -0.00084 0.00394 -0.00280 0.00558 104 2S -0.14760 0.06929 -0.02411 0.12855 -0.01182 105 2PX -0.03212 0.06562 0.01757 -0.02367 -0.08598 106 2PY 0.05274 0.03571 0.03974 0.12461 -0.05783 107 2PZ -0.12271 0.07895 0.00200 0.03877 0.05790 108 3S 0.41316 0.13835 0.05845 -0.23011 -0.23267 109 3PX 0.03127 -0.06777 -0.02924 0.00919 0.13475 110 3PY -0.09191 -0.05273 0.06809 0.04140 0.00762 111 3PZ 0.05287 -0.16500 -0.01196 -0.04058 0.02839 112 4XX -0.04599 0.03952 0.00667 0.04043 -0.03510 113 4YY -0.01134 0.01252 -0.00888 0.03627 0.01875 114 4ZZ -0.05882 0.03856 -0.00431 0.04195 0.00243 115 4XY -0.02508 0.03496 0.00068 0.02317 -0.00372 116 4XZ -0.02452 0.05772 0.01144 0.00156 -0.02437 117 4YZ -0.01757 0.02091 0.00407 0.00719 -0.00298 118 14 C 1S -0.01337 -0.00054 -0.00394 0.00911 0.00000 119 2S 0.13379 0.00516 0.01478 -0.00611 0.00011 120 2PX -0.31925 -0.01271 -0.04698 0.11425 0.00001 121 2PY 0.01195 -0.28161 0.00006 0.00011 0.00402 122 2PZ -0.28000 -0.01085 -0.03453 0.08452 -0.00005 123 3S -0.20393 -0.00773 0.07411 -0.04469 -0.00021 124 3PX 1.22866 0.04893 0.08596 -0.44150 -0.00040 125 3PY -0.01957 0.46315 -0.00013 -0.00033 -0.04089 126 3PZ 0.95341 0.03719 0.09779 -0.31170 0.00002 127 4XX 0.02722 0.00107 -0.00285 -0.01224 -0.00001 128 4YY -0.03107 -0.00119 0.00298 -0.02451 -0.00003 129 4ZZ -0.03335 -0.00137 -0.00043 0.05073 0.00004 130 4XY 0.00015 -0.00163 0.00000 -0.00001 -0.00914 131 4XZ 0.03158 0.00127 0.00663 -0.01390 -0.00004 132 4YZ -0.00078 0.02008 0.00001 -0.00002 0.00020 133 15 H 1S -0.20326 -0.00822 -0.03744 0.10412 0.00024 134 2S -0.10952 -0.00459 0.00856 0.05191 0.00011 135 16 H 1S -0.23736 -0.00955 -0.02166 0.21999 0.00013 136 2S -0.56412 -0.02210 -0.08106 0.10701 0.00007 137 17 O 1S 0.00066 0.00092 0.00392 -0.00282 -0.00560 138 2S -0.14128 -0.08101 -0.02424 0.12862 0.01191 139 2PX -0.02679 -0.06791 0.01766 -0.02358 0.08614 140 2PY -0.05518 0.03156 -0.03974 -0.12475 -0.05830 141 2PZ -0.11582 -0.08830 0.00200 0.03884 -0.05790 142 3S 0.42243 -0.10496 0.05938 -0.22916 0.23336 143 3PX 0.02518 0.07006 -0.02964 0.00877 -0.13508 144 3PY 0.09594 -0.04536 -0.06795 -0.04111 0.00788 145 3PZ 0.03914 0.16891 -0.01211 -0.04087 -0.02866 146 4XX -0.04265 -0.04310 0.00666 0.04047 0.03520 147 4YY -0.01027 -0.01346 -0.00894 0.03627 -0.01871 148 4ZZ -0.05546 -0.04310 -0.00435 0.04199 -0.00242 149 4XY 0.02204 0.03681 -0.00070 -0.02325 -0.00376 150 4XZ -0.01982 -0.05945 0.01145 0.00166 0.02444 151 4YZ 0.01579 0.02218 -0.00410 -0.00722 -0.00300 152 18 C 1S 0.00603 -0.00291 -0.01173 0.00309 -0.02002 153 2S -0.01090 0.03674 0.07004 0.06084 0.05926 154 2PX -0.00801 -0.09783 0.13848 0.11823 -0.17728 155 2PY -0.27728 -0.03949 0.09699 -0.27365 -0.27702 156 2PZ 0.03535 -0.05625 0.14585 0.15865 -0.13671 157 3S 0.25355 -0.10781 -0.03662 0.09836 -0.38084 158 3PX 0.01050 0.28320 -0.27154 -0.31509 0.48743 159 3PY 0.48517 0.36499 -0.07063 0.64142 0.56123 160 3PZ -0.10393 0.11178 -0.24125 -0.47760 0.39397 161 4XX -0.01933 0.01480 0.00728 -0.02501 -0.00747 162 4YY 0.05418 -0.00567 0.01431 0.06544 -0.03100 163 4ZZ -0.01848 -0.00120 -0.01552 -0.01605 0.01498 164 4XY -0.01075 -0.00965 0.01495 -0.03490 -0.00993 165 4XZ 0.02015 -0.01763 0.00463 0.02940 -0.03330 166 4YZ -0.00105 -0.00665 0.01438 -0.03403 -0.00652 167 19 H 1S -0.04410 0.00870 -0.09634 -0.10363 -0.02519 168 2S 0.01010 -0.09237 -0.08756 -0.13984 0.04360 169 20 H 1S -0.05034 0.00682 -0.15015 -0.03682 0.02394 170 2S -0.05267 -0.09073 -0.01959 -0.23041 -0.03246 171 21 C 1S 0.00574 0.00344 -0.01172 0.00299 0.02001 172 2S -0.00744 -0.03780 0.07000 0.06180 -0.05913 173 2PX -0.01533 0.09570 0.13856 0.11876 0.17792 174 2PY 0.28010 -0.01521 -0.09660 0.27537 -0.27639 175 2PZ 0.03056 0.05870 0.14593 0.15822 0.13706 176 3S 0.24240 0.12963 -0.03659 0.09448 0.38115 177 3PX 0.03165 -0.28024 -0.27213 -0.31689 -0.48898 178 3PY -0.51269 0.32198 0.06982 -0.64490 0.55957 179 3PZ -0.09439 -0.12043 -0.24076 -0.47748 -0.39468 180 4XX -0.01803 -0.01627 0.00732 -0.02491 0.00749 181 4YY 0.05352 0.01022 0.01425 0.06542 0.03107 182 4ZZ -0.01854 -0.00044 -0.01549 -0.01615 -0.01501 183 4XY 0.01148 -0.00887 -0.01496 0.03496 -0.00995 184 4XZ 0.01863 0.01927 0.00466 0.02926 0.03335 185 4YZ 0.00147 -0.00672 -0.01442 0.03391 -0.00647 186 22 H 1S -0.04972 -0.01142 -0.15023 -0.03721 -0.02376 187 2S -0.05957 0.08583 -0.01932 -0.23120 0.03206 188 23 H 1S -0.04318 -0.01251 -0.09632 -0.10367 0.02454 189 2S 0.00245 0.09313 -0.08788 -0.14050 -0.04385 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69178 0.72548 0.73815 1 1 C 1S -0.02707 -0.01105 0.00319 -0.00266 -0.01271 2 2S 0.03197 -0.07514 -0.11117 -0.06378 0.01136 3 2PX 0.20958 -0.42530 0.04083 0.10216 0.28406 4 2PY -0.11690 -0.02746 0.03300 0.01771 -0.22197 5 2PZ -0.17560 0.32658 -0.10056 -0.03144 -0.05289 6 3S -0.27844 0.33944 -0.06807 -0.21233 -0.31205 7 3PX -0.34096 0.67976 0.04373 -0.31060 -0.49936 8 3PY 0.37560 -0.37643 0.06255 -0.11368 0.00765 9 3PZ 0.24947 -0.65575 0.31151 0.15811 0.61400 10 4XX 0.00580 0.00646 0.00532 0.00335 0.00975 11 4YY -0.02393 0.00059 -0.01200 -0.01493 -0.02890 12 4ZZ -0.01606 -0.01303 -0.00235 -0.00511 -0.00711 13 4XY 0.00470 -0.00630 -0.00835 -0.00301 -0.00715 14 4XZ -0.04814 0.00080 -0.02596 -0.00402 -0.00663 15 4YZ -0.00862 -0.00406 0.05507 0.02038 -0.01709 16 2 C 1S 0.01395 -0.00838 0.01431 -0.00262 0.00053 17 2S -0.21854 0.01682 -0.19786 0.20511 0.02497 18 2PX 0.26834 0.02143 -0.00022 -0.60244 -0.31817 19 2PY 0.18298 0.00851 0.29965 0.00486 0.13299 20 2PZ -0.06335 -0.03484 0.04374 -0.05485 0.20475 21 3S 0.74056 -0.24196 0.43039 -0.65512 0.46992 22 3PX -0.39116 -0.14014 -0.38406 1.28565 0.57312 23 3PY -0.61208 0.01457 -0.67307 -0.02837 -0.45050 24 3PZ -0.24550 0.38645 0.09241 0.44691 0.09882 25 4XX -0.00163 0.01030 -0.01111 -0.01097 0.01417 26 4YY 0.01560 -0.00508 0.03445 0.03789 -0.00751 27 4ZZ -0.01444 -0.00489 -0.01712 -0.00582 0.01518 28 4XY -0.00392 0.02107 -0.01565 0.00189 0.02193 29 4XZ 0.03870 -0.02208 -0.00293 -0.00521 0.01393 30 4YZ 0.01260 0.02806 0.00577 -0.01374 0.01539 31 3 C 1S -0.01401 0.00846 0.01426 -0.00265 -0.00065 32 2S 0.21848 -0.01819 -0.19797 0.20487 -0.02704 33 2PX -0.26808 -0.02117 -0.00018 -0.60044 0.32084 34 2PY 0.18272 0.00647 -0.30043 -0.00456 0.13030 35 2PZ 0.06289 0.03467 0.04270 -0.05582 -0.20236 36 3S -0.73985 0.24551 0.42952 -0.65821 -0.46300 37 3PX 0.39130 0.13746 -0.38552 1.28262 -0.57922 38 3PY -0.61032 0.01972 0.67535 0.02679 -0.44210 39 3PZ 0.24757 -0.38475 0.09454 0.44561 -0.10366 40 4XX 0.00163 -0.01042 -0.01116 -0.01106 -0.01415 41 4YY -0.01559 0.00539 0.03447 0.03788 0.00752 42 4ZZ 0.01438 0.00473 -0.01711 -0.00595 -0.01544 43 4XY -0.00389 0.02119 0.01542 -0.00183 0.02186 44 4XZ -0.03873 0.02205 -0.00301 -0.00531 -0.01402 45 4YZ 0.01259 0.02801 -0.00593 0.01376 0.01508 46 4 C 1S 0.02710 0.01105 0.00297 -0.00257 0.01290 47 2S -0.03203 0.07426 -0.11105 -0.06403 -0.01158 48 2PX -0.20961 0.42525 0.03789 0.10033 -0.28205 49 2PY -0.11671 -0.02756 -0.03244 -0.01909 -0.22062 50 2PZ 0.17590 -0.32709 -0.09867 -0.03085 0.05345 51 3S 0.27726 -0.34052 -0.06862 -0.20917 0.31312 52 3PX 0.34110 -0.67856 0.04846 -0.30773 0.49883 53 3PY 0.37557 -0.37692 -0.06204 0.11421 0.00346 54 3PZ -0.24925 0.65849 0.30669 0.15352 -0.61279 55 4XX -0.00581 -0.00641 0.00547 0.00324 -0.01000 56 4YY 0.02395 -0.00069 -0.01220 -0.01476 0.02913 57 4ZZ 0.01607 0.01294 -0.00248 -0.00502 0.00722 58 4XY 0.00470 -0.00626 0.00837 0.00298 -0.00716 59 4XZ 0.04812 -0.00103 -0.02598 -0.00394 0.00676 60 4YZ -0.00860 -0.00441 -0.05510 -0.02045 -0.01726 61 5 H 1S -0.12503 -0.04814 0.07896 -0.01116 -0.11805 62 2S 0.07842 0.20110 -0.23056 -0.01134 -0.02436 63 6 H 1S 0.12507 0.04837 0.07825 -0.01036 0.11973 64 2S -0.07875 -0.20264 -0.22886 -0.01090 0.02205 65 7 C 1S -0.00301 0.01241 0.01247 0.01721 0.00349 66 2S -0.14517 -0.01144 -0.24277 0.17894 0.30945 67 2PX -0.25131 0.24602 -0.00275 0.08733 0.33628 68 2PY 0.09209 0.03540 -0.19405 0.05898 -0.35331 69 2PZ -0.00414 -0.02847 -0.30385 -0.10803 -0.10788 70 3S 0.82875 -0.15583 0.58406 -0.73669 -1.81278 71 3PX 0.69262 -0.66880 0.20533 -0.10710 -0.96875 72 3PY -0.46530 -0.11321 0.42025 -0.34291 1.06086 73 3PZ 0.46864 -0.05375 0.52560 -0.00362 -0.36157 74 4XX -0.01586 -0.02118 0.02845 -0.00616 0.02796 75 4YY 0.01911 0.00448 -0.00310 0.01188 -0.05514 76 4ZZ -0.00198 0.00766 -0.03122 0.02419 0.01500 77 4XY 0.00554 -0.00005 0.01238 -0.04186 -0.01472 78 4XZ 0.01722 -0.01090 0.01013 -0.00443 -0.00264 79 4YZ -0.00197 -0.00803 -0.01279 -0.01983 -0.00138 80 8 H 1S 0.03785 0.14320 0.09221 0.15516 -0.00667 81 2S 0.30794 -0.04332 -0.05714 0.10471 -0.30345 82 9 C 1S 0.00300 -0.01231 0.01254 0.01722 -0.00362 83 2S 0.14462 0.01033 -0.24305 0.17750 -0.30957 84 2PX 0.25086 -0.24580 -0.00210 0.08562 -0.33621 85 2PY 0.09205 0.03620 0.19368 -0.06046 -0.35306 86 2PZ 0.00394 0.02670 -0.30333 -0.10697 0.10879 87 3S -0.82783 0.15776 0.58258 -0.72957 1.81512 88 3PX -0.69203 0.66962 0.20273 -0.10295 0.96996 89 3PY -0.46534 -0.11448 -0.42058 0.34643 1.05892 90 3PZ -0.46785 0.05695 0.52339 -0.00386 0.36004 91 4XX 0.01585 0.02134 0.02824 -0.00635 -0.02770 92 4YY -0.01918 -0.00454 -0.00310 0.01209 0.05516 93 4ZZ 0.00201 -0.00778 -0.03118 0.02417 -0.01528 94 4XY 0.00550 -0.00001 -0.01240 0.04178 -0.01536 95 4XZ -0.01721 0.01098 0.01004 -0.00440 0.00233 96 4YZ -0.00195 -0.00783 0.01282 0.01985 -0.00205 97 10 H 1S -0.03776 -0.14187 0.09302 0.15554 0.00297 98 2S -0.30778 0.04321 -0.05816 0.10479 0.30563 99 11 H 1S -0.00809 0.11839 0.09477 0.08273 0.11881 100 2S -0.08380 -0.02751 0.18144 -0.03319 -0.15359 101 12 H 1S 0.00795 -0.11774 0.09528 0.08225 -0.11937 102 2S 0.08434 0.02917 0.18044 -0.03223 0.15758 103 13 O 1S 0.00306 -0.00532 0.00257 -0.01049 -0.00584 104 2S 0.08951 -0.08625 0.03219 0.03912 -0.05283 105 2PX -0.07776 0.11925 -0.13693 0.13301 0.06768 106 2PY -0.03030 0.05684 -0.09935 0.07875 0.01535 107 2PZ 0.01277 -0.13637 0.09712 -0.01327 -0.01228 108 3S -0.51416 0.45892 -0.39515 0.21442 0.50604 109 3PX 0.13528 -0.12414 0.21914 -0.22054 -0.19527 110 3PY 0.08222 -0.06026 0.05764 -0.06005 -0.10659 111 3PZ 0.06463 0.00479 0.05033 -0.05686 -0.12991 112 4XX 0.01615 -0.00968 -0.03320 0.01992 -0.01824 113 4YY 0.02506 -0.03816 0.02559 0.01240 0.00096 114 4ZZ 0.01862 -0.02229 0.01087 -0.00370 -0.02277 115 4XY -0.00929 0.00118 -0.00985 0.00302 0.02221 116 4XZ -0.01861 0.00559 -0.04167 -0.00035 0.02507 117 4YZ -0.02211 0.01688 -0.00353 0.02447 0.03977 118 14 C 1S 0.00000 0.00004 0.00618 0.02052 -0.00001 119 2S -0.00004 -0.00024 -0.09210 0.00947 0.00012 120 2PX -0.00004 -0.00012 -0.01962 -0.03793 0.00050 121 2PY -0.01460 0.05936 -0.00016 -0.00018 -0.04078 122 2PZ 0.00006 0.00068 0.15447 0.04666 -0.00110 123 3S 0.00000 0.00004 0.06236 -0.10404 0.00047 124 3PX 0.00063 0.00058 0.30973 -0.03023 -0.00279 125 3PY 0.01178 -0.09562 0.00042 0.00065 0.17806 126 3PZ 0.00001 -0.00205 -0.41040 -0.24243 0.00372 127 4XX 0.00000 -0.00003 0.00405 -0.01179 0.00031 128 4YY -0.00004 -0.00007 -0.02019 -0.00829 0.00022 129 4ZZ 0.00001 0.00013 0.01100 0.04667 -0.00041 130 4XY -0.00649 0.01355 -0.00001 0.00000 0.00509 131 4XZ 0.00006 0.00018 0.05211 0.01090 -0.00058 132 4YZ -0.00623 -0.00341 0.00004 0.00002 0.00593 133 15 H 1S -0.00030 -0.00047 -0.20243 0.11882 0.00190 134 2S -0.00014 -0.00051 -0.17284 -0.04185 0.00049 135 16 H 1S 0.00004 0.00088 0.13332 0.27271 -0.00226 136 2S -0.00025 0.00036 0.03652 -0.00129 0.00044 137 17 O 1S -0.00306 0.00533 0.00253 -0.01046 0.00597 138 2S -0.08959 0.08677 0.03148 0.03915 0.05311 139 2PX 0.07757 -0.11993 -0.13614 0.13285 -0.06787 140 2PY -0.03023 0.05712 0.09912 -0.07869 0.01671 141 2PZ -0.01279 0.13701 0.09633 -0.01352 0.01162 142 3S 0.51405 -0.46155 -0.39193 0.21300 -0.50927 143 3PX -0.13505 0.12518 0.21816 -0.21980 0.19662 144 3PY 0.08223 -0.06071 -0.05719 0.05977 -0.10828 145 3PZ -0.06440 -0.00453 0.05057 -0.05598 0.12969 146 4XX -0.01619 0.00961 -0.03331 0.01999 0.01821 147 4YY -0.02507 0.03842 0.02528 0.01234 -0.00110 148 4ZZ -0.01866 0.02244 0.01066 -0.00366 0.02327 149 4XY -0.00928 0.00121 0.00982 -0.00294 0.02227 150 4XZ 0.01852 -0.00582 -0.04167 -0.00051 -0.02476 151 4YZ -0.02210 0.01680 0.00347 -0.02429 0.04024 152 18 C 1S -0.03342 -0.01267 0.00235 0.02058 -0.00232 153 2S 0.36310 0.14236 -0.06206 -0.07645 0.02979 154 2PX 0.18171 0.05308 -0.12000 -0.02685 0.17495 155 2PY -0.43145 -0.38020 0.04076 -0.27276 -0.05931 156 2PZ 0.18978 0.00990 0.21919 -0.14465 0.11711 157 3S -1.35414 -0.49406 -0.19634 0.88272 -0.04723 158 3PX -0.73016 -0.17892 0.18401 0.18239 -0.57499 159 3PY 1.10559 1.17805 -0.03004 0.60568 0.56038 160 3PZ -0.70896 -0.22887 -0.55480 0.47609 -0.49287 161 4XX 0.00854 0.02165 0.02301 0.02164 0.01848 162 4YY -0.03526 -0.03475 -0.01651 0.01569 -0.00756 163 4ZZ 0.01895 0.01531 -0.02924 -0.00286 -0.01244 164 4XY -0.00601 -0.00612 -0.08189 0.00067 -0.00138 165 4XZ -0.00443 0.02041 -0.01863 0.04497 0.02128 166 4YZ -0.00845 0.00067 0.01212 0.02207 0.00429 167 19 H 1S -0.16688 -0.09365 0.26552 0.14331 -0.00038 168 2S -0.29324 -0.23834 -0.07105 -0.08537 -0.29396 169 20 H 1S -0.08949 -0.09972 -0.11443 0.01154 -0.17277 170 2S -0.27924 -0.27645 -0.11182 0.12558 -0.24256 171 21 C 1S 0.03344 0.01269 0.00230 0.02058 0.00218 172 2S -0.36323 -0.14254 -0.06102 -0.07673 -0.03011 173 2PX -0.18210 -0.05346 -0.11914 -0.02822 -0.17339 174 2PY -0.43136 -0.38019 -0.03804 0.27231 -0.06014 175 2PZ -0.18889 -0.00774 0.21915 -0.14572 -0.11559 176 3S 1.35471 0.49319 -0.20072 0.88331 0.04362 177 3PX 0.73100 0.17933 0.18051 0.18664 0.56935 178 3PY 1.10590 1.17772 0.02129 -0.60199 0.56131 179 3PZ 0.70609 0.22294 -0.55738 0.47968 0.48589 180 4XX -0.00855 -0.02155 0.02304 0.02156 -0.01881 181 4YY 0.03530 0.03473 -0.01670 0.01565 0.00764 182 4ZZ -0.01897 -0.01547 -0.02904 -0.00277 0.01233 183 4XY -0.00592 -0.00562 0.08187 -0.00063 -0.00096 184 4XZ 0.00445 -0.02045 -0.01861 0.04485 -0.02136 185 4YZ -0.00862 0.00051 -0.01220 -0.02205 0.00479 186 22 H 1S 0.08908 0.09889 -0.11498 0.01263 0.17221 187 2S 0.27914 0.27554 -0.11397 0.12682 0.23924 188 23 H 1S 0.16716 0.09523 0.26471 0.14305 -0.00052 189 2S 0.29324 0.23753 -0.07276 -0.08363 0.29164 86 87 88 89 90 V V V V V Eigenvalues -- 0.74712 0.76306 0.80486 0.81303 0.82474 1 1 C 1S 0.01226 -0.02004 -0.02024 0.01423 0.00358 2 2S -0.02234 0.21861 0.05075 -0.07727 -0.04155 3 2PX 0.21973 -0.07076 -0.06577 0.17899 -0.09724 4 2PY -0.11300 0.16050 0.17459 -0.23532 -0.00267 5 2PZ -0.04968 -0.20232 0.02560 -0.05840 -0.06317 6 3S -0.26995 -0.95192 0.57374 0.97685 -0.19603 7 3PX -0.16766 0.23141 0.28406 -0.25823 0.19243 8 3PY 0.25398 -0.45442 -0.64466 0.64709 -0.09000 9 3PZ 0.39075 0.45516 -0.66261 -0.05907 0.20470 10 4XX -0.02257 0.02447 0.00105 -0.04544 0.00854 11 4YY 0.01630 -0.00375 0.02827 0.01707 -0.00635 12 4ZZ 0.00169 -0.02146 -0.02638 0.02655 -0.00919 13 4XY 0.00062 0.02104 0.00267 -0.02251 0.01104 14 4XZ 0.00215 0.00213 -0.01635 0.00750 0.01041 15 4YZ 0.05017 0.05555 -0.00004 -0.02722 0.02496 16 2 C 1S -0.01330 0.00257 0.01212 -0.01068 -0.00453 17 2S -0.02128 0.13462 -0.15541 0.27149 -0.12689 18 2PX -0.05285 0.03442 0.33998 -0.02857 0.08314 19 2PY 0.28811 -0.10295 0.08687 -0.12292 0.03051 20 2PZ 0.04948 -0.55700 -0.16217 0.18787 -0.06260 21 3S 0.25557 0.13557 0.58310 -0.73721 0.49433 22 3PX 0.13706 0.12707 -1.21122 0.01433 -0.14547 23 3PY -1.04024 -0.00873 -0.02344 0.13615 -0.10915 24 3PZ 0.15853 1.25993 -0.06820 -0.78459 0.23166 25 4XX -0.01101 -0.03172 0.02422 -0.00877 0.00136 26 4YY 0.03199 0.02707 -0.03338 0.01837 -0.01722 27 4ZZ -0.01949 0.03471 0.01510 -0.00203 0.00398 28 4XY 0.00134 -0.00033 0.01277 0.00442 -0.00288 29 4XZ -0.00298 0.00954 0.01784 0.00125 -0.00674 30 4YZ 0.00546 -0.04397 0.00465 0.01689 -0.00795 31 3 C 1S -0.01330 0.00255 -0.01207 -0.01074 -0.00456 32 2S -0.02110 0.13446 0.15389 0.27173 -0.12698 33 2PX -0.05528 0.03452 -0.34006 -0.02919 0.08315 34 2PY -0.28938 0.10245 0.08655 0.12305 -0.03067 35 2PZ 0.05181 -0.55783 0.16226 0.18907 -0.06311 36 3S 0.26096 0.13631 -0.57977 -0.73422 0.49471 37 3PX 0.14096 0.12673 1.21236 0.01562 -0.14541 38 3PY 1.04524 0.01122 -0.02332 -0.13379 0.11059 39 3PZ 0.15643 1.26051 0.06925 -0.78542 0.23425 40 4XX -0.01090 -0.03183 -0.02415 -0.00893 0.00129 41 4YY 0.03186 0.02723 0.03335 0.01850 -0.01714 42 4ZZ -0.01929 0.03463 -0.01527 -0.00200 0.00395 43 4XY -0.00160 0.00035 0.01273 -0.00428 0.00288 44 4XZ -0.00282 0.00948 -0.01781 0.00126 -0.00682 45 4YZ -0.00563 0.04404 0.00464 -0.01692 0.00802 46 4 C 1S 0.01219 -0.02002 0.02025 0.01438 0.00352 47 2S -0.02246 0.21886 -0.05096 -0.07783 -0.04095 48 2PX 0.22253 -0.07135 0.06520 0.17849 -0.09766 49 2PY 0.11471 -0.16128 0.17388 0.23687 0.00311 50 2PZ -0.05065 -0.20227 -0.02536 -0.05962 -0.06326 51 3S -0.27207 -0.95428 -0.57626 0.97200 -0.19970 52 3PX -0.17239 0.23244 -0.28328 -0.25560 0.19380 53 3PY -0.25445 0.45417 -0.64160 -0.65364 0.08925 54 3PZ 0.39758 0.45523 0.66264 -0.05061 0.20543 55 4XX -0.02253 0.02453 -0.00093 -0.04553 0.00863 56 4YY 0.01601 -0.00383 -0.02842 0.01692 -0.00650 57 4ZZ 0.00168 -0.02140 0.02645 0.02665 -0.00917 58 4XY -0.00059 -0.02102 0.00249 0.02249 -0.01102 59 4XZ 0.00214 0.00219 0.01640 0.00748 0.01048 60 4YZ -0.05001 -0.05563 -0.00011 0.02725 -0.02500 61 5 H 1S 0.16012 -0.03620 -0.01095 0.02813 0.08462 62 2S -0.32001 -0.11160 0.43501 -0.20727 -0.17829 63 6 H 1S 0.15907 -0.03601 0.01178 0.02851 0.08468 64 2S -0.32085 -0.11215 -0.43443 -0.21279 -0.17883 65 7 C 1S -0.00485 -0.00631 -0.00772 0.00232 -0.02182 66 2S 0.13039 0.14733 0.06512 0.03790 0.01832 67 2PX 0.00920 -0.16242 0.14976 -0.09543 -0.02921 68 2PY -0.02768 -0.09426 -0.45798 0.11309 -0.01663 69 2PZ 0.02812 0.20285 0.16797 -0.02325 -0.01253 70 3S -0.11743 0.23056 -1.02589 -0.13615 0.06343 71 3PX 0.12890 0.10522 -0.61694 0.23377 0.04069 72 3PY 0.11885 0.33259 1.70519 -0.30420 0.11391 73 3PZ -0.06318 -0.19067 -0.36475 0.14682 -0.05431 74 4XX 0.01197 -0.02353 0.01194 0.02510 -0.04625 75 4YY 0.02167 0.03101 -0.07969 -0.01760 0.01794 76 4ZZ -0.01817 0.00377 0.02494 0.02691 -0.01480 77 4XY 0.07020 0.03952 -0.00319 0.00068 0.00223 78 4XZ -0.02714 0.02693 0.01677 0.05700 -0.05354 79 4YZ 0.05115 -0.01244 -0.01760 -0.02227 0.02975 80 8 H 1S -0.30479 0.03169 0.15961 0.11667 -0.23277 81 2S 0.31066 -0.22700 -0.76517 0.03513 0.12974 82 9 C 1S -0.00482 -0.00629 0.00772 0.00234 -0.02178 83 2S 0.13357 0.14583 -0.06506 0.03736 0.01799 84 2PX 0.01242 -0.16369 -0.14920 -0.09599 -0.02930 85 2PY 0.03137 0.09201 -0.45770 -0.11527 0.01744 86 2PZ 0.02737 0.20285 -0.16803 -0.02423 -0.01125 87 3S -0.13582 0.23965 1.02499 -0.13150 0.06134 88 3PX 0.11953 0.10965 0.61607 0.23648 0.03962 89 3PY -0.12996 -0.32560 1.70476 0.31138 -0.11847 90 3PZ -0.06742 -0.18795 0.36314 0.14948 -0.05892 91 4XX 0.01222 -0.02365 -0.01213 0.02511 -0.04625 92 4YY 0.02106 0.03141 0.07978 -0.01722 0.01775 93 4ZZ -0.01798 0.00363 -0.02499 0.02667 -0.01475 94 4XY -0.07005 -0.03957 -0.00310 -0.00071 -0.00224 95 4XZ -0.02712 0.02692 -0.01705 0.05692 -0.05355 96 4YZ -0.05113 0.01239 -0.01783 0.02221 -0.02974 97 10 H 1S -0.30464 0.03156 -0.16025 0.11558 -0.23247 98 2S 0.30715 -0.22427 0.76546 0.03911 0.12592 99 11 H 1S 0.03126 0.13904 0.02174 0.04555 -0.05991 100 2S 0.43375 -0.05341 -0.10212 0.00618 0.03198 101 12 H 1S 0.03224 0.13847 -0.02181 0.04551 -0.05995 102 2S 0.43195 -0.05370 0.10097 0.00532 0.03161 103 13 O 1S 0.01077 0.00576 0.00408 0.00803 -0.00381 104 2S 0.03491 -0.02275 -0.03007 -0.18156 0.17798 105 2PX 0.04292 -0.07597 -0.01733 -0.19281 0.17571 106 2PY -0.16267 -0.08075 0.01319 -0.04404 0.02579 107 2PZ -0.07615 0.00927 0.00100 -0.07592 0.20050 108 3S -0.26141 -0.07671 0.13736 0.00626 -0.14801 109 3PX 0.05415 0.11307 0.09946 0.26621 -0.11877 110 3PY 0.19241 0.03858 -0.12439 0.23139 -0.13591 111 3PZ -0.04914 0.02460 0.02620 -0.06384 -0.31850 112 4XX 0.00705 0.00822 -0.01890 -0.04717 0.07351 113 4YY -0.02045 -0.01746 0.02980 -0.06174 0.06070 114 4ZZ 0.04629 -0.01048 -0.01706 -0.05534 0.03656 115 4XY -0.01385 -0.00853 0.03104 0.02252 -0.03538 116 4XZ 0.03073 0.00719 0.00352 -0.03574 -0.00760 117 4YZ -0.03935 -0.01432 0.01020 0.03357 0.02399 118 14 C 1S 0.01031 -0.01308 0.00012 -0.03638 0.04839 119 2S 0.06051 0.09794 0.00032 -0.29446 0.17754 120 2PX 0.10446 0.07458 -0.00076 0.33838 0.11415 121 2PY 0.00007 -0.00002 0.00342 0.00015 -0.00009 122 2PZ -0.25450 -0.04922 0.00068 -0.54428 -0.68797 123 3S -0.01795 -0.15526 -0.00083 0.67911 -0.44938 124 3PX -0.66016 -0.20941 0.00102 -0.61497 -0.35130 125 3PY -0.00087 0.00018 -0.07795 -0.00032 0.00011 126 3PZ 0.78183 0.14722 -0.00205 1.32601 1.42330 127 4XX 0.05434 -0.01379 0.00010 -0.05380 -0.04506 128 4YY 0.05374 0.03190 0.00005 -0.02640 0.01359 129 4ZZ -0.06082 -0.01819 0.00005 0.01010 0.11156 130 4XY -0.00006 0.00000 0.01158 0.00003 0.00000 131 4XZ -0.11368 -0.00892 -0.00013 0.06823 0.07692 132 4YZ -0.00009 0.00002 0.01394 0.00004 -0.00003 133 15 H 1S 0.42983 -0.10578 0.00143 -0.53915 -0.10229 134 2S 0.18982 0.23699 -0.00197 1.03436 1.09368 135 16 H 1S -0.32976 -0.14090 0.00061 0.00706 0.76024 136 2S 0.03559 0.06900 0.00130 -1.06656 -1.32144 137 17 O 1S 0.01072 0.00578 -0.00412 0.00801 -0.00383 138 2S 0.03441 -0.02241 0.03079 -0.18137 0.17783 139 2PX 0.04352 -0.07624 0.01872 -0.19293 0.17572 140 2PY 0.16237 0.08080 0.01313 0.04403 -0.02571 141 2PZ -0.07636 0.00934 -0.00086 -0.07575 0.20059 142 3S -0.25648 -0.07923 -0.13709 0.00512 -0.14685 143 3PX 0.05224 0.11384 -0.10118 0.26612 -0.11910 144 3PY -0.19126 -0.03918 -0.12368 -0.23184 0.13628 145 3PZ -0.05021 0.02498 -0.02611 -0.06403 -0.31837 146 4XX 0.00692 0.00835 0.01912 -0.04716 0.07343 147 4YY -0.02037 -0.01748 -0.02955 -0.06190 0.06072 148 4ZZ 0.04604 -0.01033 0.01725 -0.05516 0.03652 149 4XY 0.01362 0.00868 0.03114 -0.02240 0.03529 150 4XZ 0.03100 0.00708 -0.00345 -0.03573 -0.00758 151 4YZ 0.03900 0.01449 0.01028 -0.03348 -0.02397 152 18 C 1S 0.00491 0.02118 -0.00066 0.00548 -0.00249 153 2S -0.06892 0.08087 -0.01321 0.05581 0.04225 154 2PX 0.04898 -0.18892 -0.01338 -0.01729 0.02814 155 2PY -0.14833 -0.13639 0.22755 0.00301 0.03299 156 2PZ 0.05460 -0.02886 0.38707 -0.06941 -0.03323 157 3S 0.26766 0.14653 0.07977 -0.35809 -0.14357 158 3PX -0.21659 0.65298 -0.22996 -0.01041 -0.03266 159 3PY 0.45780 0.15050 -1.04958 -0.17475 -0.06061 160 3PZ -0.30398 0.14099 -1.30815 0.19026 -0.01486 161 4XX -0.00639 0.02775 -0.04705 0.02595 0.00365 162 4YY 0.01685 0.00225 0.01881 -0.00961 0.00603 163 4ZZ -0.01466 0.00974 0.02140 -0.00788 -0.00606 164 4XY -0.04702 -0.00061 0.00232 0.00568 -0.01018 165 4XZ 0.01869 0.00572 -0.01296 -0.00606 -0.01200 166 4YZ -0.02506 0.04250 -0.01025 0.00549 0.01621 167 19 H 1S 0.05691 0.24693 -0.19048 0.11653 0.02695 168 2S -0.20214 0.20477 0.36087 -0.01992 -0.04439 169 20 H 1S -0.01751 0.08861 0.17605 -0.00320 -0.05393 170 2S -0.26023 0.15184 -0.54918 0.21642 0.08053 171 21 C 1S 0.00491 0.02121 0.00058 0.00546 -0.00247 172 2S -0.06871 0.08091 0.01291 0.05621 0.04186 173 2PX 0.05105 -0.18950 0.01372 -0.01738 0.02711 174 2PY 0.14831 0.13642 0.22686 -0.00280 -0.03259 175 2PZ 0.05497 -0.02923 -0.38768 -0.07029 -0.03237 176 3S 0.26707 0.14522 -0.07746 -0.36108 -0.14344 177 3PX -0.22411 0.65448 0.23008 -0.00997 -0.02944 178 3PY -0.46098 -0.15025 -1.04851 0.17288 0.05851 179 3PZ -0.30669 0.14113 1.30960 0.19169 -0.01675 180 4XX -0.00630 0.02778 0.04695 0.02622 0.00358 181 4YY 0.01694 0.00212 -0.01873 -0.00965 0.00593 182 4ZZ -0.01483 0.00985 -0.02146 -0.00811 -0.00596 183 4XY 0.04705 0.00062 0.00255 -0.00564 0.01014 184 4XZ 0.01874 0.00567 0.01294 -0.00616 -0.01204 185 4YZ 0.02496 -0.04245 -0.01043 -0.00553 -0.01622 186 22 H 1S -0.01881 0.08901 -0.17729 -0.00425 -0.05337 187 2S -0.26156 0.15212 0.54947 0.21803 0.07856 188 23 H 1S 0.05679 0.24705 0.19021 0.11760 0.02683 189 2S -0.20520 0.20519 -0.36214 -0.02104 -0.04285 91 92 93 94 95 V V V V V Eigenvalues -- 0.83568 0.84781 0.84912 0.85910 0.86660 1 1 C 1S 0.01255 -0.01400 0.01547 0.00242 -0.02009 2 2S -0.25399 0.11489 0.03793 0.05308 0.19919 3 2PX 0.03009 0.01827 -0.33352 -0.01904 0.18896 4 2PY 0.35150 0.14046 -0.43892 -0.10426 0.09694 5 2PZ -0.04100 0.08096 -0.27731 -0.19610 0.45486 6 3S 1.50958 -0.61506 -1.43334 0.39659 0.17014 7 3PX -0.19852 -0.07233 1.39469 0.04192 -0.57325 8 3PY -0.79428 -0.27842 1.95963 0.35461 -0.59513 9 3PZ -0.26852 -0.07979 1.49295 0.26306 -1.43814 10 4XX -0.01697 0.01221 0.00974 -0.03506 0.01868 11 4YY 0.04403 0.00247 -0.06353 0.01839 0.03639 12 4ZZ -0.02797 -0.01511 0.01984 0.01812 -0.00615 13 4XY 0.00162 0.00034 -0.00829 -0.02053 -0.01844 14 4XZ -0.02265 -0.01510 0.00548 -0.01944 -0.03003 15 4YZ -0.00645 -0.00076 -0.00570 0.00666 -0.04863 16 2 C 1S 0.01288 0.01185 -0.00805 0.00058 -0.02483 17 2S -0.06611 -0.00726 -0.06922 0.08972 0.23066 18 2PX 0.13297 -0.13687 0.25456 -0.02670 0.02285 19 2PY 0.00005 0.17853 0.23581 -0.04487 0.23460 20 2PZ 0.00513 -0.01902 0.16280 0.01880 0.12374 21 3S 0.32156 -0.16359 1.45025 -0.05346 -0.78213 22 3PX -0.48997 0.27870 -1.40490 -0.19902 -0.30509 23 3PY 0.28719 -0.31585 -1.21487 -0.00590 -0.25693 24 3PZ -0.74936 0.37584 -0.49758 -0.32880 -0.36172 25 4XX 0.03969 0.01086 -0.01110 0.01106 0.05054 26 4YY -0.04022 0.00979 -0.00055 -0.00258 -0.08245 27 4ZZ 0.01088 -0.00316 0.03247 0.00417 0.03975 28 4XY 0.00201 0.00858 -0.03216 -0.01358 -0.00913 29 4XZ 0.03139 -0.00011 0.00022 0.00558 0.00507 30 4YZ 0.00536 -0.00703 0.00151 -0.01006 0.04981 31 3 C 1S -0.01300 0.01229 0.00733 0.00058 0.02484 32 2S 0.06660 -0.00332 0.06928 0.09029 -0.23056 33 2PX -0.13228 -0.15225 -0.24585 -0.02816 -0.02272 34 2PY 0.00049 -0.16310 0.24629 0.04691 0.23592 35 2PZ -0.00481 -0.02789 -0.16128 0.01909 -0.12395 36 3S -0.32082 -0.25296 -1.43826 -0.06752 0.78243 37 3PX 0.48945 0.36506 1.38875 -0.19230 0.30346 38 3PY 0.28893 0.24162 -1.23235 -0.00693 -0.26030 39 3PZ 0.74652 0.40517 0.47541 -0.33058 0.35909 40 4XX -0.03977 0.01108 0.01042 0.01129 -0.05056 41 4YY 0.04020 0.01027 -0.00004 -0.00279 0.08248 42 4ZZ -0.01086 -0.00535 -0.03232 0.00393 -0.03982 43 4XY 0.00200 -0.01056 -0.03173 0.01335 -0.00929 44 4XZ -0.03134 -0.00042 -0.00019 0.00550 -0.00513 45 4YZ 0.00524 0.00712 0.00102 0.00964 0.04970 46 4 C 1S -0.01244 -0.01488 -0.01460 0.00224 0.02008 47 2S 0.25384 0.11322 -0.04521 0.05270 -0.19892 48 2PX -0.03037 0.03769 0.33283 -0.01565 -0.18896 49 2PY 0.35268 -0.16310 -0.42967 0.10059 0.09668 50 2PZ 0.04016 0.09730 0.27354 -0.19134 -0.45562 51 3S -1.50709 -0.53608 1.46710 0.41342 -0.16686 52 3PX 0.19942 -0.15397 -1.39111 0.02846 0.57381 53 3PY -0.79656 0.38397 1.93904 -0.33769 -0.59445 54 3PZ 0.27075 -0.16781 -1.49011 0.24161 1.43821 55 4XX 0.01676 0.01167 -0.01029 -0.03514 -0.01872 56 4YY -0.04394 0.00579 0.06308 0.01901 -0.03646 57 4ZZ 0.02816 -0.01592 -0.01891 0.01805 0.00629 58 4XY 0.00174 -0.00088 -0.00855 0.02050 -0.01827 59 4XZ 0.02264 -0.01504 -0.00431 -0.01960 0.03011 60 4YZ -0.00636 0.00028 -0.00573 -0.00647 -0.04845 61 5 H 1S 0.00757 -0.08079 0.18258 0.01376 -0.32314 62 2S 0.22318 0.29201 -1.43130 -0.27747 1.28231 63 6 H 1S -0.00702 -0.09055 -0.17688 0.01084 0.32289 64 2S -0.22533 0.37231 1.41314 -0.26000 -1.28246 65 7 C 1S -0.01143 0.01802 -0.01173 -0.00752 -0.00197 66 2S 0.20763 -0.10676 0.02165 -0.17932 -0.03779 67 2PX 0.03342 0.28220 0.00841 -0.14864 -0.06518 68 2PY 0.07621 -0.17622 0.10286 0.06735 0.29347 69 2PZ -0.43151 0.17811 -0.21466 -0.07080 -0.13778 70 3S 0.14147 0.27469 0.02052 0.21762 0.57245 71 3PX 0.25841 -0.43737 0.08066 0.38403 0.27906 72 3PY -0.86566 0.36471 -0.07534 -0.12419 -0.85364 73 3PZ 1.63598 -0.42417 0.73195 0.25866 0.42977 74 4XX 0.00639 -0.00506 0.03311 0.03814 0.01778 75 4YY 0.02535 0.00728 0.00844 -0.02748 0.03869 76 4ZZ 0.02278 -0.01128 -0.03334 -0.01442 -0.03357 77 4XY 0.00164 -0.00476 0.01230 -0.00307 0.01093 78 4XZ 0.01039 0.01891 -0.00501 -0.00242 -0.01682 79 4YZ 0.00338 -0.01440 0.00951 -0.03408 0.01805 80 8 H 1S -0.01657 0.09101 -0.23081 0.00725 -0.23059 81 2S 1.13848 -0.46583 0.53483 0.13173 0.63621 82 9 C 1S 0.01138 0.01873 0.01073 -0.00747 0.00189 83 2S -0.20650 -0.10892 -0.01420 -0.18012 0.03652 84 2PX -0.03504 0.28094 -0.02389 -0.14920 0.06370 85 2PY 0.07500 0.18265 0.09290 -0.06885 0.29319 86 2PZ 0.43065 0.19312 0.20458 -0.07068 0.13746 87 3S -0.14468 0.27242 -0.03811 0.22351 -0.57011 88 3PX -0.25558 -0.44288 -0.05764 0.38635 -0.27635 89 3PY -0.86304 -0.37343 -0.05443 0.13110 -0.85338 90 3PZ -1.63306 -0.47698 -0.70793 0.25811 -0.42796 91 4XX -0.00617 -0.00706 -0.03304 0.03804 -0.01762 92 4YY -0.02545 0.00664 -0.00871 -0.02720 -0.03885 93 4ZZ -0.02264 -0.00943 0.03418 -0.01446 0.03349 94 4XY 0.00157 0.00551 0.01208 0.00309 0.01094 95 4XZ -0.01041 0.01913 0.00419 -0.00250 0.01687 96 4YZ 0.00329 0.01492 0.00851 0.03402 0.01833 97 10 H 1S 0.01637 0.10462 0.22560 0.00722 0.23070 98 2S -1.13505 -0.50382 -0.50833 0.13316 -0.63598 99 11 H 1S 0.00295 -0.01199 0.15660 0.01265 0.28023 100 2S 0.03434 0.16466 -0.63336 0.04408 -0.69055 101 12 H 1S -0.00290 -0.02196 -0.15534 0.01196 -0.27981 102 2S -0.03409 0.20508 0.62042 0.04903 0.68793 103 13 O 1S 0.00564 -0.00124 0.00258 0.00109 -0.00061 104 2S 0.05977 -0.08465 -0.03756 0.04915 0.06795 105 2PX 0.03272 -0.06193 -0.01853 0.04902 -0.04417 106 2PY 0.00384 -0.03474 -0.04116 0.02096 0.01551 107 2PZ -0.11010 0.02577 0.01379 0.00313 0.06102 108 3S -0.44924 0.32160 -0.11451 -0.32672 -0.21395 109 3PX 0.13634 0.03890 0.13859 0.02758 0.06196 110 3PY 0.10181 -0.06028 0.04715 0.04643 0.03213 111 3PZ 0.04525 -0.06580 0.00180 -0.00497 -0.05689 112 4XX 0.01353 0.00565 -0.03802 -0.04713 0.01145 113 4YY 0.01391 -0.03680 -0.01463 0.05671 -0.00073 114 4ZZ 0.01932 -0.03986 0.01362 0.02819 0.03905 115 4XY -0.01589 -0.01969 -0.01278 0.03678 -0.01746 116 4XZ -0.00868 0.01961 -0.00013 -0.02895 0.01086 117 4YZ 0.00530 0.02673 -0.01245 -0.00716 -0.01500 118 14 C 1S 0.00002 -0.02397 0.00056 0.02831 0.00008 119 2S -0.00096 0.31784 -0.00832 -0.59400 -0.00249 120 2PX -0.00065 0.19457 -0.00482 -0.21493 -0.00094 121 2PY -0.00074 -0.00007 -0.00219 -0.00004 -0.00929 122 2PZ 0.00126 -0.19863 0.00556 -0.11720 -0.00013 123 3S 0.00195 -0.61839 0.01644 1.22455 0.00518 124 3PX 0.00144 -0.53369 0.01346 0.49921 0.00226 125 3PY -0.00701 -0.00285 -0.09528 -0.00021 0.00538 126 3PZ -0.00206 0.28958 -0.00874 0.49444 0.00114 127 4XX 0.00024 -0.06539 0.00159 0.07532 0.00027 128 4YY -0.00017 0.06313 -0.00153 -0.11121 -0.00043 129 4ZZ -0.00016 0.01435 -0.00040 -0.00164 -0.00006 130 4XY 0.00332 -0.00031 -0.01039 0.00002 -0.00183 131 4XZ -0.00029 0.04597 -0.00115 -0.02616 -0.00013 132 4YZ -0.00987 0.00020 0.00671 0.00001 0.00534 133 15 H 1S 0.00158 -0.41007 0.00997 0.47310 0.00182 134 2S -0.00363 0.92111 -0.02375 -0.78789 -0.00368 135 16 H 1S -0.00099 -0.00235 -0.00033 0.18052 0.00043 136 2S 0.00165 -0.02293 0.00145 -0.76021 -0.00239 137 17 O 1S -0.00561 -0.00143 -0.00250 0.00108 0.00061 138 2S -0.05957 -0.08288 0.04111 0.04975 -0.06777 139 2PX -0.03273 -0.06077 0.02162 0.04891 0.04451 140 2PY 0.00382 0.03233 -0.04243 -0.02124 0.01541 141 2PZ 0.10922 0.02540 -0.01585 0.00327 -0.06124 142 3S 0.44731 0.33107 0.09862 -0.32796 0.21174 143 3PX -0.13619 0.02963 -0.14071 0.02714 -0.06189 144 3PY 0.10083 0.06348 0.04286 -0.04664 0.03191 145 3PZ -0.04389 -0.06597 0.00227 -0.00506 0.05726 146 4XX -0.01368 0.00778 0.03766 -0.04685 -0.01182 147 4YY -0.01386 -0.03604 0.01607 0.05672 0.00105 148 4ZZ -0.01908 -0.04079 -0.01182 0.02838 -0.03890 149 4XY -0.01605 0.01883 -0.01377 -0.03674 -0.01775 150 4XZ 0.00863 0.01959 -0.00097 -0.02891 -0.01110 151 4YZ 0.00551 -0.02740 -0.01108 0.00718 -0.01491 152 18 C 1S -0.00708 -0.00236 -0.00892 0.01123 0.00081 153 2S 0.15942 -0.23305 0.11678 0.18704 0.05390 154 2PX 0.38923 -0.16686 0.00961 -0.39042 -0.18699 155 2PY 0.22272 -0.09195 0.18298 0.04253 0.14463 156 2PZ -0.24110 0.31507 0.14268 0.28312 0.18860 157 3S -0.14684 0.85952 -0.89673 -0.76275 -0.07584 158 3PX -1.39341 0.17019 -0.26263 0.61984 0.42956 159 3PY -1.09255 0.40778 -0.94272 -0.32940 -0.51695 160 3PZ 0.41782 -0.49194 -1.13357 -0.36942 -0.85186 161 4XX -0.01267 -0.06064 0.03482 -0.02709 -0.00381 162 4YY 0.02653 -0.00655 0.02154 0.00211 0.01354 163 4ZZ 0.00687 0.03760 -0.06872 0.05597 -0.00063 164 4XY -0.00460 0.04167 -0.00595 0.07054 0.01474 165 4XZ 0.00582 0.02680 -0.04404 -0.02912 -0.00062 166 4YZ 0.00822 -0.08250 0.00867 -0.03934 0.00628 167 19 H 1S -0.05910 -0.34405 0.13522 -0.17115 -0.06923 168 2S -0.48278 0.33617 0.09508 0.85414 0.56320 169 20 H 1S -0.09556 0.27963 -0.16588 0.37609 -0.01430 170 2S 0.65573 -0.85555 -0.04574 -0.43549 -0.42661 171 21 C 1S 0.00709 -0.00181 0.00895 0.01130 -0.00075 172 2S -0.15806 -0.24090 -0.10369 0.18641 -0.05303 173 2PX -0.38849 -0.16792 0.00291 -0.39068 0.18538 174 2PY 0.22253 0.10445 0.17718 -0.04206 0.14395 175 2PZ 0.23955 0.30617 -0.16312 0.28369 -0.18813 176 3S 0.14201 0.91363 0.84889 -0.75583 0.07132 177 3PX 1.39258 0.19035 0.24877 0.62223 -0.42596 178 3PY -1.09093 -0.46880 -0.91667 0.32755 -0.51271 179 3PZ -0.41465 -0.42089 1.16434 -0.36801 0.85219 180 4XX 0.01287 -0.06241 -0.03096 -0.02725 0.00382 181 4YY -0.02642 -0.00779 -0.02108 0.00211 -0.01364 182 4ZZ -0.00699 0.04122 0.06595 0.05627 0.00083 183 4XY -0.00442 -0.04184 -0.00296 -0.07058 0.01457 184 4XZ -0.00596 0.02946 0.04268 -0.02863 0.00038 185 4YZ 0.00792 0.08307 0.00354 0.03955 0.00628 186 22 H 1S 0.09450 0.28922 0.14608 0.37675 0.01547 187 2S -0.65168 -0.85202 0.09967 -0.43723 0.42625 188 23 H 1S 0.06040 -0.35057 -0.11358 -0.17191 0.06962 189 2S 0.48173 0.33001 -0.12047 0.85552 -0.56031 96 97 98 99 100 V V V V V Eigenvalues -- 0.88229 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02131 0.00681 0.00477 0.00554 -0.00764 2 2S 0.00998 -0.10211 -0.14375 -0.02001 0.32313 3 2PX 0.21905 -0.07832 0.06297 0.00401 0.19868 4 2PY 0.12708 0.24726 -0.09337 0.08658 0.20428 5 2PZ 0.26872 -0.38564 0.18764 -0.05749 0.36275 6 3S 0.25740 -0.06001 1.07041 -0.76356 -0.90270 7 3PX -0.39181 0.32612 -0.35832 -0.05212 -0.50356 8 3PY -0.19544 -1.47481 0.48536 -0.67745 -0.63651 9 3PZ -0.87923 2.04497 -1.23233 0.11461 -0.87841 10 4XX 0.02891 -0.02089 -0.01267 -0.00059 0.02032 11 4YY -0.01114 0.02752 -0.01778 -0.03631 0.00906 12 4ZZ -0.02035 -0.03496 0.04482 0.02648 0.02663 13 4XY -0.03160 0.00457 -0.00505 0.06962 -0.01825 14 4XZ 0.00064 -0.02685 0.01005 0.03440 -0.04267 15 4YZ -0.07039 0.02082 0.00394 0.04756 -0.04596 16 2 C 1S 0.00066 0.01285 0.01893 0.01040 0.01557 17 2S -0.14081 0.06916 -0.36472 -0.12992 -0.01501 18 2PX 0.02536 -0.20273 -0.00454 -0.01625 0.00098 19 2PY -0.21725 0.08430 -0.56260 -0.10575 -0.24424 20 2PZ 0.08299 -0.18610 0.22020 -0.06251 -0.01837 21 3S -0.17807 0.84660 0.34444 0.36061 -0.09867 22 3PX -0.09635 0.71641 -0.49589 0.47601 0.15727 23 3PY 0.76882 -0.45554 1.66265 0.41495 0.79107 24 3PZ -0.45584 1.62157 -1.10585 0.86585 0.22291 25 4XX -0.01899 0.01315 -0.02526 0.01869 -0.00327 26 4YY 0.00738 0.00979 0.06503 0.00359 0.03561 27 4ZZ -0.03143 0.01768 -0.08007 -0.03157 -0.03979 28 4XY 0.02641 -0.00763 0.02741 0.00927 0.00298 29 4XZ -0.02749 0.03108 -0.00563 0.02210 0.03278 30 4YZ 0.01751 -0.05785 0.04500 -0.03402 0.01627 31 3 C 1S 0.00044 -0.01297 -0.01879 0.01048 0.01557 32 2S -0.13766 -0.06837 0.36457 -0.13396 -0.01609 33 2PX 0.02538 0.20319 0.00449 -0.01402 0.00094 34 2PY 0.21259 0.08418 -0.56217 0.11084 0.24462 35 2PZ 0.08185 0.18597 -0.22063 -0.05906 -0.01826 36 3S -0.18275 -0.84731 -0.33994 0.35910 -0.09693 37 3PX -0.09383 -0.72020 0.50003 0.46146 0.15607 38 3PY -0.75522 -0.45442 1.66242 -0.43113 -0.79183 39 3PZ -0.45093 -1.62617 1.11379 0.84081 0.22044 40 4XX -0.01870 -0.01341 0.02555 0.01845 -0.00325 41 4YY 0.00672 -0.00990 -0.06489 0.00409 0.03556 42 4ZZ -0.03077 -0.01726 0.07984 -0.03245 -0.03988 43 4XY -0.02631 -0.00759 0.02757 -0.00954 -0.00298 44 4XZ -0.02744 -0.03120 0.00604 0.02176 0.03272 45 4YZ -0.01739 -0.05816 0.04562 0.03317 -0.01642 46 4 C 1S -0.02139 -0.00681 -0.00457 0.00552 -0.00765 47 2S 0.01159 0.10132 0.14386 -0.01995 0.32298 48 2PX 0.21915 0.07744 -0.06425 0.00470 0.19889 49 2PY -0.12644 0.24895 -0.09338 -0.08320 -0.20372 50 2PZ 0.26861 0.38502 -0.19013 -0.05304 0.36342 51 3S 0.24761 0.06685 -1.07791 -0.75526 -0.90152 52 3PX -0.39049 -0.32261 0.35939 -0.05657 -0.50457 53 3PY 0.19335 -1.48308 0.49146 0.65752 0.63363 54 3PZ -0.87486 -2.04194 1.23819 0.08619 -0.88204 55 4XX 0.02900 0.02089 0.01238 -0.00036 0.02033 56 4YY -0.01091 -0.02726 0.01755 -0.03695 0.00917 57 4ZZ -0.02074 0.03466 -0.04432 0.02728 0.02655 58 4XY 0.03165 0.00513 -0.00588 -0.06946 0.01823 59 4XZ 0.00047 0.02671 -0.00976 0.03485 -0.04274 60 4YZ 0.07051 0.02110 0.00298 -0.04732 0.04594 61 5 H 1S -0.26134 0.04266 -0.03060 0.31311 -0.18757 62 2S 0.83021 -0.58446 0.28549 -0.08333 1.15460 63 6 H 1S -0.26160 -0.04456 0.03540 0.31298 -0.18770 64 2S 0.82990 0.58217 -0.29170 -0.07728 1.15560 65 7 C 1S -0.00491 0.00322 -0.00744 0.00917 -0.00625 66 2S -0.39779 0.15036 -0.03057 -0.21367 0.36062 67 2PX -0.15057 0.05225 0.00085 0.14336 -0.00955 68 2PY -0.14604 0.12019 0.09810 -0.13280 0.16688 69 2PZ 0.22982 -0.23808 -0.21033 0.18847 -0.25257 70 3S 0.96648 -0.20526 0.52190 0.49626 -0.83158 71 3PX 0.19141 0.12034 0.26549 -0.34849 0.10322 72 3PY 0.39686 -0.54157 -0.68019 0.25488 -0.45265 73 3PZ -0.42730 0.83746 0.78735 -0.44611 0.59041 74 4XX -0.03892 0.01953 0.02138 -0.02181 0.02825 75 4YY -0.01882 0.02146 0.02185 -0.01307 0.01993 76 4ZZ -0.00335 0.00280 -0.02023 0.01908 0.00557 77 4XY -0.02735 0.00264 0.00109 -0.04093 0.04942 78 4XZ -0.00388 0.00799 -0.00949 0.05610 -0.00381 79 4YZ -0.05369 0.00746 0.01594 -0.01934 0.05176 80 8 H 1S 0.14564 -0.06611 -0.15892 0.16432 -0.22133 81 2S -0.76065 0.78636 0.70013 -0.68144 0.92326 82 9 C 1S -0.00484 -0.00330 0.00756 0.00903 -0.00627 83 2S -0.39791 -0.14806 0.03137 -0.21508 0.35995 84 2PX -0.15066 -0.05320 0.00154 0.14312 -0.00966 85 2PY 0.14663 0.11902 0.09804 0.13292 -0.16710 86 2PZ 0.23165 0.23677 0.21042 0.18770 -0.25244 87 3S 0.96361 0.20002 -0.52480 0.50298 -0.83031 88 3PX 0.18970 -0.11825 -0.26972 -0.34729 0.10316 89 3PY -0.40160 -0.53931 -0.67909 -0.25318 0.45269 90 3PZ -0.43427 -0.83392 -0.78765 -0.44268 0.58923 91 4XX -0.03906 -0.01931 -0.02115 -0.02168 0.02826 92 4YY -0.01891 -0.02133 -0.02191 -0.01304 0.01988 93 4ZZ -0.00332 -0.00295 0.02044 0.01879 0.00548 94 4XY 0.02735 0.00235 0.00127 0.04094 -0.04944 95 4XZ -0.00386 -0.00837 0.01009 0.05597 -0.00389 96 4YZ 0.05381 0.00721 0.01578 0.01922 -0.05181 97 10 H 1S 0.14664 0.06463 0.15942 0.16288 -0.22185 98 2S -0.76630 -0.78035 -0.70008 -0.67961 0.92281 99 11 H 1S 0.11879 -0.00808 -0.34289 0.05507 0.28004 100 2S -0.57248 -0.18536 1.46198 -0.39460 -0.71036 101 12 H 1S 0.12183 0.00779 0.34323 0.05255 0.27973 102 2S -0.58509 0.18789 -1.46394 -0.38082 -0.70914 103 13 O 1S -0.00654 0.00313 0.00207 -0.00257 0.00885 104 2S 0.06936 -0.01612 -0.01246 -0.22842 -0.02617 105 2PX 0.09047 0.06243 0.00423 0.03080 -0.07703 106 2PY 0.07766 -0.04208 -0.00245 -0.20608 -0.15550 107 2PZ -0.05086 -0.08777 -0.02021 -0.10031 0.08484 108 3S -0.08916 -0.10520 -0.18902 0.28835 -0.15942 109 3PX -0.06635 -0.00225 0.08704 -0.16628 0.13366 110 3PY -0.21575 0.10942 0.05645 0.26987 0.34788 111 3PZ 0.04574 0.05032 0.02673 0.06663 -0.12711 112 4XX -0.00988 -0.00617 -0.01123 -0.07677 -0.00313 113 4YY 0.06124 -0.00867 -0.01596 -0.06115 -0.03340 114 4ZZ 0.00609 -0.00291 0.01212 -0.09624 0.00736 115 4XY 0.01294 -0.01422 -0.01994 0.03751 -0.00431 116 4XZ -0.02074 0.00275 -0.01089 -0.01813 0.00748 117 4YZ -0.00497 0.00694 -0.00330 0.03308 -0.01018 118 14 C 1S 0.01454 0.00000 -0.00005 -0.00424 0.01179 119 2S -0.11980 0.00272 -0.00373 -0.79097 -0.10198 120 2PX -0.00902 0.00082 -0.00138 -0.27494 -0.06518 121 2PY 0.00004 0.00342 0.00625 -0.00001 0.00002 122 2PZ -0.20257 0.00082 -0.00020 -0.15279 -0.02890 123 3S 0.14797 -0.00699 0.01019 2.08139 0.36131 124 3PX 0.20366 -0.00061 0.00044 0.22270 -0.15379 125 3PY -0.00027 0.00903 -0.06145 0.00050 -0.00002 126 3PZ 0.74324 -0.00121 -0.00157 0.09580 -0.05853 127 4XX 0.05557 0.00001 -0.00027 -0.02243 -0.01675 128 4YY -0.05502 0.00014 -0.00005 -0.03573 0.01910 129 4ZZ -0.00945 0.00001 0.00006 0.00221 0.02530 130 4XY 0.00000 -0.01253 -0.00059 -0.00006 -0.00003 131 4XZ 0.00036 -0.00005 0.00007 0.01679 -0.01500 132 4YZ -0.00005 -0.00490 -0.00417 -0.00001 -0.00003 133 15 H 1S 0.20567 -0.00070 0.00037 0.16759 0.05328 134 2S -0.04146 0.00198 -0.00328 -0.66472 -0.06506 135 16 H 1S 0.02040 -0.00082 0.00120 0.23782 0.18577 136 2S -0.53155 0.00318 -0.00261 -0.80013 -0.16639 137 17 O 1S -0.00656 -0.00311 -0.00204 -0.00256 0.00883 138 2S 0.06974 0.01776 0.00974 -0.22851 -0.02618 139 2PX 0.09023 -0.06278 -0.00453 0.03018 -0.07706 140 2PY -0.07791 -0.04357 0.00013 0.20588 0.15531 141 2PZ -0.05044 0.08862 0.01948 -0.09984 0.08488 142 3S -0.08823 0.10326 0.19211 0.28706 -0.15907 143 3PX -0.06699 0.00330 -0.08803 -0.16469 0.13354 144 3PY 0.21646 0.11118 0.05198 -0.26964 -0.34742 145 3PZ 0.04534 -0.05075 -0.02632 0.06652 -0.12704 146 4XX -0.00974 0.00678 0.01047 -0.07688 -0.00314 147 4YY 0.06139 0.00903 0.01497 -0.06130 -0.03346 148 4ZZ 0.00616 0.00362 -0.01308 -0.09608 0.00741 149 4XY -0.01312 -0.01394 -0.02025 -0.03741 0.00436 150 4XZ -0.02063 -0.00256 0.01085 -0.01827 0.00748 151 4YZ 0.00497 0.00715 -0.00370 -0.03297 0.01022 152 18 C 1S 0.00603 -0.00281 -0.00273 -0.02598 -0.00464 153 2S -0.41342 0.17318 -0.01266 -0.02861 0.19107 154 2PX 0.10050 -0.44438 -0.05199 0.05644 -0.11038 155 2PY -0.10028 -0.11291 0.07095 0.01851 0.00352 156 2PZ 0.13760 0.23690 0.33640 -0.04498 0.11722 157 3S 0.72385 -0.21802 0.28234 0.75770 0.05625 158 3PX -0.09288 1.51468 -0.07265 0.08929 0.37145 159 3PY 0.05284 0.90213 -0.73488 0.31415 0.07445 160 3PZ -0.25392 -0.42162 -1.16352 0.20177 -0.21818 161 4XX 0.01081 -0.03529 -0.01392 -0.03495 -0.01976 162 4YY -0.07131 0.00124 0.00154 0.03684 0.03698 163 4ZZ -0.00710 0.05815 0.01607 -0.01885 0.02130 164 4XY -0.07041 0.02947 -0.02349 -0.00838 -0.00991 165 4XZ -0.00590 0.02363 0.02698 0.03470 0.04777 166 4YZ -0.00882 0.00293 -0.03617 0.05596 0.01270 167 19 H 1S 0.29704 -0.27375 -0.11610 -0.21195 -0.12941 168 2S -0.46986 1.08679 0.32192 -0.02269 0.39445 169 20 H 1S 0.02948 0.17797 0.01973 -0.31963 -0.10501 170 2S -0.29326 -0.72267 -0.69318 0.23477 -0.16393 171 21 C 1S 0.00606 0.00301 0.00245 -0.02601 -0.00464 172 2S -0.41341 -0.17248 0.01645 -0.03029 0.19068 173 2PX 0.10096 0.44446 0.05028 0.05897 -0.11001 174 2PY 0.10055 -0.11302 0.06932 -0.02065 -0.00369 175 2PZ 0.13522 -0.23790 -0.33697 -0.04221 0.11775 176 3S 0.72075 0.21155 -0.28284 0.76191 0.05657 177 3PX -0.09462 -1.51645 0.07733 0.07687 0.36895 178 3PY -0.05685 0.90475 -0.73421 -0.29548 -0.07221 179 3PZ -0.24758 0.42180 1.16750 0.18855 -0.22108 180 4XX 0.01078 0.03567 0.01331 -0.03485 -0.01973 181 4YY -0.07124 -0.00146 -0.00071 0.03674 0.03696 182 4ZZ -0.00719 -0.05811 -0.01578 -0.01909 0.02124 183 4XY 0.07026 0.02939 -0.02431 0.00881 0.01002 184 4XZ -0.00625 -0.02406 -0.02657 0.03472 0.04774 185 4YZ 0.00868 0.00309 -0.03662 -0.05567 -0.01269 186 22 H 1S 0.02935 -0.17604 -0.02175 -0.32044 -0.10511 187 2S -0.28924 0.72305 0.69607 0.23132 -0.16483 188 23 H 1S 0.29755 0.27582 0.11069 -0.21123 -0.12942 189 2S -0.47197 -1.08798 -0.31522 -0.02650 0.39386 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96227 0.97337 0.98561 1 1 C 1S -0.00331 -0.00180 0.00184 0.00020 -0.01007 2 2S 0.29402 -0.23146 0.13958 -0.41434 -0.47091 3 2PX -0.03960 -0.13823 -0.05326 0.02797 0.07740 4 2PY 0.10524 -0.12435 -0.19162 -0.22517 0.08744 5 2PZ 0.09005 -0.16167 0.06447 0.03437 -0.06207 6 3S -0.45284 0.64742 -0.56167 1.29647 2.00218 7 3PX 0.12702 0.22384 -0.10793 -0.43836 0.07723 8 3PY 0.06244 0.26287 0.99999 1.98099 -0.70167 9 3PZ -0.00030 0.25090 -0.60325 -1.16939 0.52300 10 4XX 0.02944 -0.00715 0.00572 -0.01884 -0.03155 11 4YY 0.04946 -0.02599 -0.02121 -0.03618 0.00084 12 4ZZ -0.03563 0.00561 0.02249 0.00813 -0.03683 13 4XY -0.03047 -0.01276 0.01635 0.00661 -0.02425 14 4XZ -0.00676 0.00217 0.02802 0.02083 -0.02836 15 4YZ -0.04630 0.02890 0.00587 -0.00978 -0.03083 16 2 C 1S -0.00458 -0.00596 0.00521 -0.00840 -0.01180 17 2S 0.31094 -0.30346 0.01730 0.16791 -0.14180 18 2PX 0.04565 0.04990 -0.03406 -0.02395 0.00362 19 2PY 0.38724 -0.27622 -0.01899 0.18982 -0.04372 20 2PZ -0.07855 -0.00663 0.04956 0.27816 0.21103 21 3S -0.66352 0.84417 -0.48305 -1.70528 0.72647 22 3PX -0.17193 -0.21662 0.16195 -0.24259 -0.21456 23 3PY -0.80606 0.34684 0.13514 -0.27520 0.18974 24 3PZ -0.05382 -0.19659 -0.54737 -2.11655 -0.57464 25 4XX -0.00390 -0.03738 0.01876 0.07708 0.00588 26 4YY -0.02875 0.02238 0.00614 -0.01801 -0.05911 27 4ZZ 0.08427 -0.03667 -0.02275 -0.07331 0.02623 28 4XY -0.01544 0.00391 0.05136 0.04807 -0.02969 29 4XZ -0.01151 -0.02591 0.02623 -0.02440 0.00076 30 4YZ 0.01152 0.00131 -0.01512 -0.02652 0.02542 31 3 C 1S -0.00460 -0.00594 -0.00522 0.00838 0.01183 32 2S 0.31177 -0.30316 -0.01824 -0.16833 0.14314 33 2PX 0.04572 0.04938 0.03402 0.02363 -0.00382 34 2PY -0.38768 0.27613 -0.01862 0.18981 -0.04438 35 2PZ -0.07814 -0.00677 -0.04953 -0.27843 -0.21068 36 3S -0.66651 0.84139 0.48494 1.70524 -0.73079 37 3PX -0.17083 -0.21541 -0.16181 0.24425 0.21410 38 3PY 0.80621 -0.34795 0.13428 -0.27395 0.19189 39 3PZ -0.05409 -0.19767 0.54775 2.11794 0.57187 40 4XX -0.00385 -0.03724 -0.01884 -0.07711 -0.00582 41 4YY -0.02881 0.02238 -0.00611 0.01805 0.05917 42 4ZZ 0.08434 -0.03679 0.02267 0.07321 -0.02618 43 4XY 0.01548 -0.00417 0.05135 0.04796 -0.02985 44 4XZ -0.01145 -0.02585 -0.02631 0.02440 -0.00074 45 4YZ -0.01137 -0.00125 -0.01507 -0.02643 0.02524 46 4 C 1S -0.00330 -0.00177 -0.00183 -0.00021 0.01004 47 2S 0.29419 -0.23077 -0.13975 0.41418 0.47052 48 2PX -0.03944 -0.13888 0.05344 -0.02756 -0.07711 49 2PY -0.10522 0.12491 -0.19169 -0.22533 0.08763 50 2PZ 0.09028 -0.16181 -0.06449 -0.03394 0.06235 51 3S -0.45309 0.64460 0.56125 -1.29718 -1.99896 52 3PX 0.12633 0.22409 0.10677 0.43583 -0.07713 53 3PY -0.06180 -0.26648 1.00140 1.98323 -0.70416 54 3PZ -0.00042 0.24953 0.60247 1.16703 -0.52339 55 4XX 0.02938 -0.00713 -0.00573 0.01884 0.03156 56 4YY 0.04961 -0.02610 0.02118 0.03614 -0.00090 57 4ZZ -0.03567 0.00579 -0.02242 -0.00809 0.03677 58 4XY 0.03044 0.01269 0.01624 0.00650 -0.02408 59 4XZ -0.00684 0.00231 -0.02807 -0.02086 0.02835 60 4YZ 0.04623 -0.02891 0.00570 -0.00988 -0.03060 61 5 H 1S -0.28603 0.09377 0.12583 0.16341 -0.17258 62 2S 0.34952 -0.49369 -0.03158 -0.39372 -0.24595 63 6 H 1S -0.28605 0.09458 -0.12546 -0.16335 0.17195 64 2S 0.35001 -0.49445 0.03139 0.39428 0.24636 65 7 C 1S 0.00372 0.00228 0.00986 0.01328 -0.00075 66 2S 0.12445 0.24839 0.19012 -0.04730 -0.64316 67 2PX 0.09302 0.14999 -0.04011 -0.05840 0.02029 68 2PY 0.03887 0.07759 -0.07890 0.05729 0.05203 69 2PZ 0.04482 -0.06206 0.08613 0.00497 0.26753 70 3S -0.18207 -0.66899 -1.06292 0.20005 2.50944 71 3PX -0.15117 -0.30251 -0.07905 0.63735 0.40907 72 3PY -0.08724 -0.29865 0.66463 -0.29492 -0.62054 73 3PZ -0.02589 0.14271 -0.52796 0.19308 -0.72093 74 4XX 0.02841 0.00512 -0.00122 -0.01168 -0.00747 75 4YY -0.00146 0.00945 -0.00905 0.00975 0.00061 76 4ZZ 0.00309 0.00919 0.01374 0.01909 -0.02260 77 4XY 0.02313 -0.01127 -0.01152 -0.00038 0.00705 78 4XZ 0.02625 0.01701 -0.00275 -0.01190 0.01167 79 4YZ -0.01466 0.07989 -0.00309 -0.00795 -0.01054 80 8 H 1S 0.01083 -0.15497 0.05316 0.17765 0.18515 81 2S 0.05130 0.57582 -0.43552 0.10218 -0.87014 82 9 C 1S 0.00372 0.00231 -0.00987 -0.01329 0.00076 83 2S 0.12429 0.25001 -0.19002 0.04757 0.64335 84 2PX 0.09298 0.14981 0.04042 0.05851 -0.02053 85 2PY -0.03916 -0.07751 -0.07911 0.05719 0.05222 86 2PZ 0.04499 -0.06265 -0.08653 -0.00469 -0.26742 87 3S -0.18007 -0.67557 1.06216 -0.20013 -2.50843 88 3PX -0.15051 -0.30228 0.07843 -0.63767 -0.40855 89 3PY 0.08910 0.29708 0.66540 -0.29471 -0.62139 90 3PZ -0.02559 0.14399 0.52831 -0.19318 0.72127 91 4XX 0.02837 0.00519 0.00121 0.01166 0.00748 92 4YY -0.00139 0.00937 0.00903 -0.00978 -0.00052 93 4ZZ 0.00310 0.00934 -0.01369 -0.01902 0.02253 94 4XY -0.02312 0.01131 -0.01144 -0.00046 0.00690 95 4XZ 0.02629 0.01696 0.00276 0.01191 -0.01166 96 4YZ 0.01466 -0.07994 -0.00325 -0.00803 -0.01036 97 10 H 1S 0.01122 -0.15521 -0.05348 -0.17769 -0.18493 98 2S 0.05158 0.57750 0.43659 -0.10185 0.86916 99 11 H 1S -0.29963 0.18691 -0.04284 0.08074 0.08784 100 2S 0.93963 -0.59478 0.14485 -0.46058 -0.00233 101 12 H 1S -0.29918 0.18717 0.04285 -0.08068 -0.08774 102 2S 0.93849 -0.59454 -0.14616 0.45952 0.00396 103 13 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 104 2S -0.08008 -0.08964 0.10163 0.19491 -0.21913 105 2PX -0.11495 -0.02812 -0.02005 0.04356 0.05875 106 2PY -0.15133 -0.10403 0.08877 0.23613 -0.06523 107 2PZ 0.04855 -0.02461 0.11103 -0.14220 -0.32032 108 3S 0.01619 0.16771 -0.01997 -0.54832 0.29783 109 3PX 0.06893 -0.06694 -0.10274 -0.01618 0.03465 110 3PY 0.27586 0.22167 -0.18402 -0.29809 0.15337 111 3PZ -0.05902 0.03385 -0.15989 0.23888 0.59671 112 4XX -0.03940 0.01343 0.04768 0.07278 -0.10711 113 4YY -0.02898 -0.06258 0.02840 0.02154 -0.07280 114 4ZZ -0.02123 -0.03384 0.02365 0.07956 -0.03735 115 4XY 0.02842 -0.00124 0.01338 -0.00090 -0.01081 116 4XZ 0.00957 0.01250 0.00891 -0.01053 -0.01987 117 4YZ 0.01980 0.01950 0.00567 0.00003 -0.00775 118 14 C 1S -0.00175 -0.00920 -0.00001 0.00000 0.00001 119 2S -0.63074 -0.22691 -0.00006 -0.00028 0.00009 120 2PX -0.31099 -0.18007 -0.00001 -0.00018 -0.00001 121 2PY -0.00006 0.00021 -0.05360 -0.07029 0.10991 122 2PZ -0.09741 0.10633 0.00014 -0.00021 -0.00021 123 3S 1.69487 0.75672 0.00024 0.00087 -0.00031 124 3PX 0.24939 0.10198 -0.00006 -0.00006 0.00010 125 3PY 0.00007 -0.00055 0.19173 0.09734 -0.42762 126 3PZ 0.02742 -0.62148 -0.00057 0.00032 0.00056 127 4XX -0.03709 -0.07254 -0.00003 -0.00010 0.00001 128 4YY -0.04327 0.02744 0.00004 0.00005 -0.00001 129 4ZZ 0.02588 0.02301 0.00000 0.00004 0.00002 130 4XY -0.00002 -0.00014 0.02464 0.05418 -0.03410 131 4XZ -0.00288 0.00546 0.00001 -0.00004 -0.00002 132 4YZ 0.00000 0.00000 -0.00079 0.03218 0.04367 133 15 H 1S 0.18785 -0.03762 -0.00013 0.00014 0.00013 134 2S -0.64899 -0.38064 -0.00013 -0.00011 0.00014 135 16 H 1S 0.30403 0.15581 0.00008 0.00023 -0.00001 136 2S -0.72450 0.04703 0.00023 -0.00063 -0.00023 137 17 O 1S 0.00305 0.00299 0.00211 -0.00134 0.00233 138 2S -0.07995 -0.08882 -0.10185 -0.19494 0.21944 139 2PX -0.11498 -0.02821 0.01996 -0.04367 -0.05856 140 2PY 0.15130 0.10331 0.08889 0.23646 -0.06528 141 2PZ 0.04834 -0.02422 -0.11095 0.14194 0.32021 142 3S 0.01584 0.16654 0.02038 0.54821 -0.29853 143 3PX 0.06905 -0.06707 0.10277 0.01630 -0.03473 144 3PY -0.27605 -0.22047 -0.18432 -0.29860 0.15356 145 3PZ -0.05867 0.03307 0.15970 -0.23858 -0.59647 146 4XX -0.03930 0.01383 -0.04768 -0.07268 0.10714 147 4YY -0.02900 -0.06240 -0.02847 -0.02161 0.07288 148 4ZZ -0.02122 -0.03361 -0.02376 -0.07957 0.03752 149 4XY -0.02843 0.00122 0.01335 -0.00087 -0.01074 150 4XZ 0.00960 0.01253 -0.00891 0.01056 0.01987 151 4YZ -0.01981 -0.01953 0.00567 -0.00003 -0.00773 152 18 C 1S 0.01139 0.00825 -0.02506 0.00750 -0.00994 153 2S -0.21587 -0.39515 0.70313 -0.17551 0.18541 154 2PX 0.15068 0.30717 -0.19949 0.04019 -0.10983 155 2PY -0.00991 -0.19605 0.21168 0.01800 0.17255 156 2PZ -0.17872 0.19548 -0.25217 0.08245 -0.02719 157 3S 0.19531 0.80616 -1.63987 -0.01955 -0.49593 158 3PX -0.39703 -0.58524 0.11296 -0.74175 0.05542 159 3PY 0.03864 0.16851 -0.43188 -0.55865 -0.90913 160 3PZ 0.22325 -0.32165 0.75665 0.12936 -0.16104 161 4XX 0.03289 0.00038 -0.02854 -0.10920 0.03238 162 4YY -0.04098 -0.07195 0.04714 -0.00727 0.02131 163 4ZZ -0.01778 0.00936 0.04877 0.09482 -0.03787 164 4XY 0.00975 -0.00400 0.01982 0.01469 0.00559 165 4XZ -0.02098 -0.03075 0.06499 -0.03679 -0.00136 166 4YZ -0.03206 -0.06570 0.00836 -0.02967 0.01075 167 19 H 1S 0.15886 0.21172 -0.54788 -0.14246 -0.07333 168 2S -0.47333 -0.67071 0.93216 0.00420 0.35432 169 20 H 1S 0.10633 0.38340 -0.32121 0.45478 -0.25644 170 2S 0.05627 -0.74702 1.05232 -0.37265 0.51888 171 21 C 1S 0.01140 0.00820 0.02506 -0.00753 0.00999 172 2S -0.21559 -0.39398 -0.70524 0.17365 -0.18364 173 2PX 0.15057 0.30648 0.20073 -0.03976 0.10917 174 2PY 0.00989 0.19626 0.21265 0.01821 0.17243 175 2PZ -0.17945 0.19490 0.25213 -0.08220 0.02650 176 3S 0.19480 0.80393 1.64457 0.02415 0.49134 177 3PX -0.39610 -0.58408 -0.11500 0.74171 -0.05431 178 3PY -0.03987 -0.16845 -0.43387 -0.55949 -0.90810 179 3PZ 0.22684 -0.31894 -0.75634 -0.12906 0.16285 180 4XX 0.03282 0.00004 0.02834 0.10913 -0.03234 181 4YY -0.04090 -0.07168 -0.04742 0.00697 -0.02106 182 4ZZ -0.01774 0.00954 -0.04864 -0.09478 0.03790 183 4XY -0.00981 0.00392 0.01984 0.01485 0.00558 184 4XZ -0.02105 -0.03068 -0.06528 0.03648 0.00156 185 4YZ 0.03209 0.06582 0.00838 -0.02985 0.01086 186 22 H 1S 0.10663 0.38378 0.32225 -0.45433 0.25611 187 2S 0.05741 -0.74638 -1.05456 0.37106 -0.51733 188 23 H 1S 0.15879 0.21021 0.54864 0.14294 0.07303 189 2S -0.47327 -0.66751 -0.93491 -0.00578 -0.35244 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05343 1.07610 1.12045 1.12966 1 1 C 1S -0.01224 -0.01781 0.00082 -0.01796 -0.01857 2 2S -0.25251 -0.47029 0.26204 -0.57180 -0.57821 3 2PX -0.10738 -0.18196 0.03390 0.01027 0.01545 4 2PY 0.17224 -0.19621 -0.00267 -0.03421 0.08295 5 2PZ -0.16649 0.01408 -0.00157 0.08458 0.13552 6 3S 0.94429 1.63639 -1.27075 2.13715 1.08393 7 3PX 0.47204 0.43064 0.22247 -0.13111 -0.18426 8 3PY -1.85546 1.08774 -0.14052 0.46798 -0.22687 9 3PZ 1.14318 0.22691 0.57149 -0.76702 -0.73982 10 4XX 0.01241 0.01714 0.00584 0.01722 0.06942 11 4YY 0.01806 -0.01093 0.00334 -0.08747 -0.09292 12 4ZZ -0.06829 -0.06248 -0.00066 0.00421 -0.03677 13 4XY -0.00527 -0.08426 0.00256 0.00965 0.08901 14 4XZ -0.02145 -0.00005 0.01908 -0.01613 0.02417 15 4YZ -0.00005 -0.00549 0.00295 -0.06809 -0.03656 16 2 C 1S -0.00565 -0.00332 -0.01647 0.00763 0.00629 17 2S -0.48292 -0.25495 -0.05852 0.61834 0.39285 18 2PX -0.10994 -0.03884 0.11542 0.14516 0.00080 19 2PY -0.04394 -0.00327 -0.04982 0.02510 0.04731 20 2PZ -0.08687 0.12310 -0.12796 0.13300 0.02142 21 3S 1.94448 0.17915 0.89439 -2.10471 -1.58235 22 3PX 0.27114 -0.33483 0.09964 -0.46365 0.15341 23 3PY 0.15781 -0.67687 -0.28514 0.42084 0.55649 24 3PZ 1.00311 -0.89692 0.71086 -1.01441 -0.01995 25 4XX 0.01340 -0.09725 -0.04966 0.03089 0.08589 26 4YY -0.08137 0.08026 0.01195 0.03472 -0.00394 27 4ZZ 0.02775 -0.01456 0.01836 -0.01976 -0.03850 28 4XY -0.02205 0.03283 0.01687 -0.00437 0.06972 29 4XZ -0.02105 -0.03617 0.00029 0.03641 0.01540 30 4YZ 0.00764 0.04061 -0.00551 -0.01048 -0.01070 31 3 C 1S 0.00565 -0.00342 0.01651 0.00761 0.00631 32 2S 0.48219 -0.25532 0.05844 0.61243 0.38899 33 2PX 0.11000 -0.03860 -0.11576 0.14435 0.00017 34 2PY -0.04325 0.00409 -0.04976 -0.02693 -0.05028 35 2PZ 0.08679 0.12273 0.12871 0.13231 0.02065 36 3S -1.94121 0.18666 -0.89827 -2.09750 -1.58259 37 3PX -0.27175 -0.33376 -0.10038 -0.45823 0.15889 38 3PY 0.15578 0.67600 -0.28416 -0.42007 -0.54797 39 3PZ -1.00328 -0.89219 -0.71438 -1.01307 -0.01744 40 4XX -0.01336 -0.09746 0.04926 0.03154 0.08638 41 4YY 0.08129 0.08012 -0.01152 0.03410 -0.00425 42 4ZZ -0.02780 -0.01434 -0.01843 -0.02032 -0.03897 43 4XY -0.02208 -0.03295 0.01669 0.00407 -0.07014 44 4XZ 0.02109 -0.03596 -0.00043 0.03572 0.01460 45 4YZ 0.00753 -0.04077 -0.00568 0.01088 0.01093 46 4 C 1S 0.01225 -0.01783 -0.00093 -0.01790 -0.01861 47 2S 0.25326 -0.46957 -0.26496 -0.56949 -0.57784 48 2PX 0.10726 -0.18221 -0.03466 0.01030 0.01614 49 2PY 0.17240 0.19570 -0.00186 0.03401 -0.08327 50 2PZ 0.16629 0.01360 0.00173 0.08444 0.13585 51 3S -0.94624 1.63284 1.28013 2.12710 1.07671 52 3PX -0.47037 0.43428 -0.22090 -0.13596 -0.18959 53 3PY -1.85627 -1.08261 -0.14591 -0.46710 0.22580 54 3PZ -1.14137 0.23519 -0.57170 -0.77466 -0.74764 55 4XX -0.01241 0.01694 -0.00571 0.01768 0.07000 56 4YY -0.01801 -0.01073 -0.00350 -0.08731 -0.09300 57 4ZZ 0.06835 -0.06252 0.00031 0.00398 -0.03724 58 4XY -0.00520 0.08434 0.00281 -0.00989 -0.08906 59 4XZ 0.02138 -0.00026 -0.01905 -0.01561 0.02476 60 4YZ 0.00002 0.00552 0.00303 0.06764 0.03616 61 5 H 1S -0.04796 -0.31500 -0.05858 0.01247 0.11829 62 2S -0.16446 -0.57587 -0.00019 -0.07754 0.11539 63 6 H 1S 0.04804 -0.31631 0.05748 0.01694 0.12162 64 2S 0.16516 -0.57668 -0.00219 -0.07405 0.11822 65 7 C 1S -0.01206 0.01974 0.00243 -0.01329 0.01071 66 2S -0.49395 0.16826 0.42487 0.10721 0.37704 67 2PX 0.01263 0.02801 -0.16496 -0.02712 -0.09806 68 2PY -0.02543 -0.15412 -0.10258 0.06104 -0.04577 69 2PZ 0.00993 0.22983 0.07993 0.09236 0.07889 70 3S 0.69146 0.09999 -2.26608 -0.04935 -0.18276 71 3PX -0.42224 0.08933 -0.12864 0.24253 0.06100 72 3PY 0.10881 0.34902 1.61323 -0.25042 0.35695 73 3PZ -0.65425 -0.37671 -1.18063 0.03531 -0.13116 74 4XX -0.05495 0.03023 0.06580 -0.09539 0.00074 75 4YY -0.01495 0.03872 -0.01299 0.00411 0.05312 76 4ZZ -0.04770 -0.03880 -0.05631 0.06831 -0.02803 77 4XY -0.00479 0.04583 0.03789 0.06910 0.03414 78 4XZ -0.09752 -0.00818 -0.02851 0.02214 0.02341 79 4YZ 0.02186 -0.01043 0.03327 -0.02476 0.07025 80 8 H 1S -0.13634 0.12966 -0.39381 0.13805 -0.11409 81 2S -0.41698 -0.44665 -0.30620 -0.03882 0.04207 82 9 C 1S 0.01204 0.01974 -0.00235 -0.01323 0.01074 83 2S 0.49387 0.16966 -0.42397 0.10303 0.37352 84 2PX -0.01266 0.02748 0.16518 -0.02550 -0.09644 85 2PY -0.02566 0.15429 -0.10180 -0.06363 0.04402 86 2PZ -0.01023 0.23013 -0.07922 0.09345 0.07982 87 3S -0.69124 0.09350 2.26612 -0.02984 -0.17165 88 3PX 0.42252 0.08951 0.12817 0.23774 0.05348 89 3PY 0.10932 -0.35365 1.61166 0.26377 -0.34955 90 3PZ 0.65506 -0.38100 1.17803 0.02661 -0.14263 91 4XX 0.05508 0.03053 -0.06583 -0.09473 0.00127 92 4YY 0.01489 0.03872 0.01327 0.00422 0.05305 93 4ZZ 0.04768 -0.03906 0.05607 0.06769 -0.02863 94 4XY -0.00481 -0.04602 0.03760 -0.06911 -0.03421 95 4XZ 0.09753 -0.00824 0.02848 0.02207 0.02306 96 4YZ 0.02187 0.01024 0.03333 0.02425 -0.07083 97 10 H 1S 0.13608 0.12804 0.39395 0.13499 -0.11771 98 2S 0.41768 -0.44724 0.30417 -0.03866 0.04068 99 11 H 1S 0.12914 0.35138 -0.01987 -0.06671 -0.18923 100 2S 0.19360 -0.08138 0.07420 0.23507 0.12822 101 12 H 1S -0.12883 0.35158 0.02136 -0.06611 -0.19029 102 2S -0.19493 -0.08031 -0.07436 0.23485 0.12433 103 13 O 1S -0.01097 0.00403 0.00324 0.00414 0.00966 104 2S 0.21434 0.13359 0.26037 -0.02598 0.20368 105 2PX 0.08225 -0.13871 0.24212 0.17390 -0.12450 106 2PY 0.31275 -0.04472 0.12067 -0.28031 0.23741 107 2PZ 0.23541 0.04249 -0.32158 -0.12850 -0.05317 108 3S -0.27895 -0.21648 -0.26811 0.13772 -0.59010 109 3PX -0.35577 0.13297 -0.57854 -0.22626 0.11965 110 3PY -0.54172 -0.01184 -0.34019 0.45635 -0.36387 111 3PZ -0.39172 0.01951 0.40739 0.32148 0.16129 112 4XX 0.10171 0.05201 0.01150 0.00780 0.13860 113 4YY -0.00608 -0.00955 0.06238 0.02045 -0.06385 114 4ZZ 0.09347 0.06507 0.15936 -0.07757 0.11564 115 4XY -0.02731 -0.03280 -0.01448 -0.04610 -0.01547 116 4XZ -0.03501 0.03587 0.11680 0.02170 0.01743 117 4YZ -0.01416 0.00343 -0.02751 0.00955 -0.00054 118 14 C 1S 0.00000 -0.00529 -0.00003 0.05227 -0.05106 119 2S 0.00002 -0.08716 -0.00058 0.81696 -0.78711 120 2PX 0.00023 -0.22102 -0.00043 -0.16850 -0.10869 121 2PY -0.16926 0.00009 -0.12321 -0.00061 -0.00038 122 2PZ -0.00011 -0.07485 -0.00004 0.07343 0.00832 123 3S -0.00055 0.40755 0.00204 -1.40138 1.65223 124 3PX -0.00034 0.15067 0.00023 0.15946 0.25145 125 3PY 0.56982 -0.00033 0.52704 0.00141 0.00000 126 3PZ 0.00050 0.12857 -0.00016 -0.58057 -0.19168 127 4XX 0.00000 -0.08738 -0.00019 0.02789 -0.20965 128 4YY -0.00004 0.02556 0.00009 0.10913 -0.00399 129 4ZZ 0.00002 0.02364 -0.00004 0.02930 0.03398 130 4XY 0.06240 0.00009 -0.05649 0.00033 0.00030 131 4XZ -0.00006 -0.04285 -0.00014 0.07596 -0.09120 132 4YZ -0.02625 -0.00042 0.19713 -0.00028 -0.00020 133 15 H 1S 0.00000 0.14567 0.00022 0.09497 -0.08861 134 2S 0.00038 -0.23305 -0.00086 0.08025 -0.55438 135 16 H 1S 0.00000 0.09884 0.00014 0.20894 0.00225 136 2S -0.00018 -0.27760 -0.00040 0.53690 -0.38040 137 17 O 1S 0.01097 0.00403 -0.00323 0.00408 0.00958 138 2S -0.21434 0.13398 -0.25981 -0.02724 0.20266 139 2PX -0.08281 -0.13781 -0.24264 0.17277 -0.12450 140 2PY 0.31254 0.04442 0.12072 0.28263 -0.23574 141 2PZ -0.23546 0.04063 0.32256 -0.12965 -0.05375 142 3S 0.27874 -0.21633 0.26742 0.14392 -0.58343 143 3PX 0.35697 0.13127 0.57862 -0.22541 0.11742 144 3PY -0.54133 0.01284 -0.33978 -0.46053 0.36092 145 3PZ 0.39169 0.02210 -0.40870 0.32324 0.16143 146 4XX -0.10175 0.05185 -0.01127 0.00690 0.13787 147 4YY 0.00610 -0.00949 -0.06249 0.02026 -0.06409 148 4ZZ -0.09342 0.06554 -0.15902 -0.07778 0.11552 149 4XY -0.02741 0.03285 -0.01441 0.04618 0.01565 150 4XZ 0.03501 0.03630 -0.11667 0.02226 0.01797 151 4YZ -0.01414 -0.00327 -0.02740 -0.00973 0.00048 152 18 C 1S -0.00784 0.00177 0.00036 0.00464 -0.00738 153 2S -0.10791 0.30138 -0.00394 0.02863 -0.13294 154 2PX 0.05120 -0.12997 0.00538 -0.11937 -0.08332 155 2PY 0.00830 0.01772 -0.04183 0.05599 0.02287 156 2PZ 0.03561 -0.17463 -0.06280 0.13863 0.18880 157 3S 0.59926 -1.23049 -0.09842 -0.31490 0.70481 158 3PX -0.08922 -0.18020 0.07219 0.33227 0.46617 159 3PY -0.06818 -0.11368 0.38114 -0.27683 0.07295 160 3PZ -0.25792 0.08624 0.09164 -0.17435 -0.23313 161 4XX 0.01777 0.03244 0.00956 0.00189 -0.04810 162 4YY -0.00176 0.04870 -0.00446 -0.00913 -0.02323 163 4ZZ -0.03095 -0.04367 -0.01462 0.01665 0.05282 164 4XY -0.00477 -0.02487 -0.00665 0.01109 -0.03044 165 4XZ -0.00639 0.06080 0.00523 -0.01923 0.02578 166 4YZ 0.01707 -0.09334 -0.00074 0.03610 0.06479 167 19 H 1S 0.00991 -0.14414 0.03323 0.06639 0.01836 168 2S -0.17954 0.22765 -0.11775 0.28726 0.22486 169 20 H 1S -0.11737 -0.15212 -0.03983 0.04291 -0.02138 170 2S -0.05257 0.45568 0.06017 -0.12214 -0.38321 171 21 C 1S 0.00789 0.00180 -0.00039 0.00431 -0.00770 172 2S 0.10901 0.30116 0.00428 0.02469 -0.13694 173 2PX -0.05105 -0.13029 -0.00582 -0.11730 -0.08181 174 2PY 0.00834 -0.01755 -0.04170 -0.05589 -0.02264 175 2PZ -0.03542 -0.17461 0.06249 0.13883 0.18855 176 3S -0.60163 -1.23000 0.09673 -0.30055 0.71661 177 3PX 0.08903 -0.17830 -0.07277 0.32119 0.45725 178 3PY -0.06731 0.11105 0.38051 0.27664 -0.07772 179 3PZ 0.25755 0.08683 -0.09204 -0.17441 -0.23261 180 4XX -0.01775 0.03256 -0.00942 0.00091 -0.04890 181 4YY 0.00191 0.04892 0.00457 -0.00932 -0.02356 182 4ZZ 0.03096 -0.04404 0.01440 0.01716 0.05330 183 4XY -0.00476 0.02501 -0.00661 -0.01102 0.03070 184 4XZ 0.00641 0.06062 -0.00485 -0.01926 0.02590 185 4YZ 0.01708 0.09315 -0.00030 -0.03596 -0.06445 186 22 H 1S 0.11756 -0.15182 0.03907 0.04298 -0.02180 187 2S 0.05277 0.45500 -0.05934 -0.12550 -0.38686 188 23 H 1S -0.00965 -0.14368 -0.03397 0.06325 0.01523 189 2S 0.17984 0.22752 0.11837 0.28172 0.21967 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14809 1.19961 1.20300 1.25152 1 1 C 1S 0.00057 0.01033 -0.00843 0.01048 0.00984 2 2S 0.11425 0.38155 -0.02003 0.34066 0.07463 3 2PX 0.04065 0.06490 0.01968 -0.12683 -0.09269 4 2PY 0.04242 0.05370 -0.02910 -0.07726 -0.02279 5 2PZ 0.00753 0.00913 -0.01817 -0.15485 -0.07766 6 3S -0.75631 -1.15356 0.17573 0.04865 -0.64257 7 3PX -0.52752 0.06626 0.12611 0.27491 0.17760 8 3PY -0.21167 -0.16137 0.33211 -0.72108 -0.15587 9 3PZ -0.73113 0.40048 0.16172 0.99655 0.52355 10 4XX 0.04396 -0.01578 0.00121 -0.03712 -0.03380 11 4YY 0.00422 0.04670 0.01583 0.01178 0.04276 12 4ZZ -0.02911 0.01738 -0.04067 0.06077 0.01543 13 4XY 0.02987 -0.05056 -0.01081 0.01437 0.14142 14 4XZ 0.05636 0.00710 0.07874 -0.00574 0.02783 15 4YZ 0.04841 0.05219 -0.00777 -0.03794 -0.00604 16 2 C 1S 0.00034 -0.03050 0.00153 -0.01807 -0.02265 17 2S -0.47973 -0.54950 0.18323 -0.14100 -0.44881 18 2PX -0.09306 0.03439 0.12606 -0.05807 -0.09815 19 2PY 0.23669 0.11032 0.14641 -0.37171 -0.02368 20 2PZ -0.07222 0.00474 -0.05327 0.04144 0.00603 21 3S 0.29875 2.12337 -0.65815 1.68257 0.84574 22 3PX 0.57624 -0.31837 -0.07902 0.53392 0.73190 23 3PY -0.44357 -0.55826 -0.64938 1.76102 0.18023 24 3PZ 0.24528 -0.07853 0.15163 -0.07037 0.55938 25 4XX 0.05217 -0.02290 -0.10761 0.05803 -0.02842 26 4YY -0.04503 -0.03260 0.09253 -0.13199 -0.00618 27 4ZZ -0.04555 -0.00915 0.01490 0.02848 -0.03853 28 4XY 0.04827 -0.02087 0.06517 0.00220 -0.01020 29 4XZ -0.07594 -0.04095 -0.02163 0.07187 0.04133 30 4YZ -0.03005 -0.00372 0.00477 -0.06590 -0.02926 31 3 C 1S -0.00036 -0.03050 -0.00003 0.01804 -0.02273 32 2S 0.48630 -0.55294 0.17258 0.15455 -0.44890 33 2PX 0.09432 0.03392 0.12123 0.06883 -0.09826 34 2PY 0.23571 -0.11175 -0.11244 -0.38319 0.02566 35 2PZ 0.07361 0.00462 -0.04912 -0.04514 0.00618 36 3S -0.32202 2.12603 -0.50948 -1.73130 0.85106 37 3PX -0.58142 -0.31662 -0.03486 -0.53750 0.73514 38 3PY -0.45245 0.55942 0.49217 1.81153 -0.19136 39 3PZ -0.25511 -0.07858 0.14323 0.08156 0.55635 40 4XX -0.05070 -0.02253 -0.10232 -0.06747 -0.02803 41 4YY 0.04493 -0.03295 0.08084 0.13970 -0.00687 42 4ZZ 0.04470 -0.00942 0.01755 -0.02734 -0.03848 43 4XY 0.04796 0.02064 -0.06507 -0.00367 0.01045 44 4XZ 0.07645 -0.04152 -0.01485 -0.07316 0.04186 45 4YZ -0.02966 0.00388 0.00076 -0.06613 0.02981 46 4 C 1S -0.00087 0.01035 -0.00748 -0.01117 0.01004 47 2S -0.12343 0.38225 0.01010 -0.34133 0.07928 48 2PX -0.03986 0.06527 0.00825 0.12736 -0.09260 49 2PY 0.04114 -0.05396 0.03586 -0.07374 0.02329 50 2PZ -0.00491 0.00928 -0.03184 0.15232 -0.07812 51 3S 0.78003 -1.15662 0.17955 -0.03244 -0.64942 52 3PX 0.52406 0.06210 0.15265 -0.26062 0.17393 53 3PY -0.20992 0.16413 -0.26954 -0.75034 0.15714 54 3PZ 0.71695 0.39403 0.25264 -0.97482 0.52213 55 4XX -0.04318 -0.01560 -0.00223 0.03685 -0.03403 56 4YY -0.00578 0.04673 0.01680 -0.01026 0.04260 57 4ZZ 0.02904 0.01734 -0.03503 -0.06387 0.01630 58 4XY 0.02892 0.05033 0.00971 0.01485 -0.14160 59 4XZ -0.05670 0.00746 0.07767 0.01261 0.02805 60 4YZ 0.04909 -0.05252 0.01128 -0.03714 0.00606 61 5 H 1S 0.37064 -0.07212 -0.12723 -0.07188 -0.01946 62 2S 0.32896 0.13530 -0.17569 -0.22552 -0.26694 63 6 H 1S -0.36924 -0.06939 -0.13471 0.05970 -0.01799 64 2S -0.32614 0.13813 -0.19637 0.20685 -0.26506 65 7 C 1S 0.00519 0.01873 0.00855 0.00265 0.01889 66 2S -0.36689 0.18902 0.41868 0.17271 0.48316 67 2PX 0.17511 -0.01081 -0.16276 -0.06784 -0.21582 68 2PY 0.20107 -0.00396 -0.02489 0.12711 0.09708 69 2PZ 0.08721 0.00365 -0.08061 0.12800 -0.01922 70 3S 1.25959 0.01264 -1.13882 0.55390 -0.81252 71 3PX -0.78616 0.43673 -0.22859 0.24592 0.69296 72 3PY -0.93624 0.10089 0.03280 -0.78094 -0.39303 73 3PZ -1.11253 0.10480 -0.25334 -0.29704 0.27079 74 4XX 0.04944 0.04577 0.02180 0.01477 0.10502 75 4YY -0.00053 0.00140 0.08727 0.01274 0.00853 76 4ZZ -0.05986 0.03087 -0.11467 0.00580 -0.03694 77 4XY 0.00125 -0.06565 -0.11683 -0.02732 0.03197 78 4XZ -0.03209 0.00417 0.05148 0.05401 -0.01888 79 4YZ 0.05498 0.11553 -0.01002 0.02778 -0.08211 80 8 H 1S -0.34155 0.03439 -0.17860 -0.04624 0.08876 81 2S -0.10169 0.12877 0.29221 0.14988 0.52773 82 9 C 1S -0.00517 0.01875 0.00870 -0.00181 0.01883 83 2S 0.37143 0.18593 0.43346 -0.13286 0.48304 84 2PX -0.17579 -0.00951 -0.16874 0.05258 -0.21627 85 2PY 0.20079 0.00262 0.01418 0.12826 -0.09749 86 2PZ -0.08523 0.00367 -0.06922 -0.13436 -0.01915 87 3S -1.25780 0.02421 -1.08872 -0.65585 -0.80555 88 3PX 0.79207 0.43308 -0.20350 -0.26190 0.69642 89 3PY -0.93707 -0.09181 0.03300 -0.77834 0.40039 90 3PZ 1.11364 0.10128 -0.27448 0.27501 0.27200 91 4XX -0.05041 0.04596 0.02284 -0.01249 0.10454 92 4YY 0.00086 0.00130 0.08806 -0.00496 0.00869 93 4ZZ 0.06089 0.03078 -0.11354 -0.01592 -0.03663 94 4XY 0.00021 0.06570 0.11879 -0.01731 -0.03176 95 4XZ 0.03255 0.00390 0.05619 -0.04926 -0.01879 96 4YZ 0.05387 -0.11579 0.00762 0.02913 0.08194 97 10 H 1S 0.34263 0.03319 -0.18110 0.03126 0.08951 98 2S 0.10150 0.12956 0.30485 -0.12172 0.52945 99 11 H 1S -0.02481 -0.10236 0.09105 0.54701 -0.11517 100 2S -0.16110 0.03468 0.24108 0.86344 -0.31162 101 12 H 1S 0.02130 -0.10217 0.13856 -0.53692 -0.11165 102 2S 0.16430 0.03402 0.31594 -0.84009 -0.30657 103 13 O 1S -0.00878 0.01454 -0.01748 0.00078 -0.00473 104 2S -0.11150 0.20144 -0.30554 0.04680 0.06988 105 2PX -0.03303 0.04191 0.34568 -0.13992 -0.16430 106 2PY -0.19489 0.02550 0.05208 -0.05594 -0.05311 107 2PZ -0.02770 -0.47683 -0.01946 -0.03134 -0.05138 108 3S 0.70130 -0.59367 0.72058 0.06144 0.08924 109 3PX -0.18195 0.04958 -0.89316 0.23503 0.39565 110 3PY 0.34347 0.01200 -0.08623 0.17067 0.05041 111 3PZ -0.03090 0.90254 -0.10270 0.13337 0.15822 112 4XX -0.06992 0.10900 -0.14104 0.02144 -0.05611 113 4YY -0.02408 0.02583 -0.04002 0.02562 0.05001 114 4ZZ -0.02248 0.04199 -0.07812 -0.02217 0.02739 115 4XY -0.01272 -0.05385 0.00690 0.02329 0.00485 116 4XZ 0.04950 0.00476 -0.04242 0.03371 0.03447 117 4YZ 0.01664 0.09875 0.05151 0.04128 0.03900 118 14 C 1S 0.00010 0.00541 -0.03738 -0.00151 0.03727 119 2S 0.00151 0.08119 -0.59398 -0.02381 0.59554 120 2PX -0.00177 -0.04534 0.08250 0.00340 0.02471 121 2PY 0.08543 -0.00036 -0.00219 0.05374 -0.00019 122 2PZ 0.00009 -0.04807 0.14533 0.00623 -0.07805 123 3S -0.00178 -0.28536 1.68845 0.06948 -1.71794 124 3PX 0.00218 0.17364 0.16492 0.00722 0.00835 125 3PY -0.01204 0.00063 0.01298 -0.28533 -0.00045 126 3PZ -0.00489 -0.44309 -0.52591 -0.02289 0.40225 127 4XX -0.00131 -0.12844 0.07252 0.00344 0.05270 128 4YY 0.00073 0.02211 -0.06303 -0.00274 -0.03783 129 4ZZ 0.00064 0.09975 -0.04295 -0.00180 0.04175 130 4XY -0.06629 0.00008 -0.00064 0.01340 -0.00002 131 4XZ -0.00007 0.03799 0.13916 0.00631 0.00374 132 4YZ 0.02374 0.00014 0.00010 -0.00205 0.00031 133 15 H 1S 0.00025 -0.07457 -0.30340 -0.01283 0.18727 134 2S -0.00188 0.00479 -0.38800 -0.01609 0.39041 135 16 H 1S 0.00195 0.20211 -0.14647 -0.00605 0.08969 136 2S 0.00106 -0.00227 -0.04611 -0.00130 0.07205 137 17 O 1S 0.00908 0.01446 -0.01732 -0.00231 -0.00467 138 2S 0.11545 0.20011 -0.30034 -0.07327 0.07052 139 2PX 0.03300 0.04140 0.33212 0.16948 -0.16391 140 2PY -0.19397 -0.02449 -0.04735 -0.05903 0.05317 141 2PZ 0.02316 -0.47681 -0.02237 0.02913 -0.05165 142 3S -0.71208 -0.58874 0.72172 0.00289 0.08628 143 3PX 0.18329 0.04956 -0.86804 -0.31188 0.39492 144 3PY 0.34102 -0.01401 0.07159 0.17535 -0.05149 145 3PZ 0.04121 0.90200 -0.08982 -0.14075 0.15869 146 4XX 0.07248 0.10853 -0.13857 -0.03417 -0.05548 147 4YY 0.02408 0.02544 -0.03768 -0.02859 0.05018 148 4ZZ 0.02321 0.04156 -0.07975 0.01516 0.02719 149 4XY -0.01175 0.05389 -0.00903 0.02270 -0.00476 150 4XZ -0.04892 0.00471 -0.03945 -0.03703 0.03423 151 4YZ 0.01613 -0.09892 -0.05481 0.03637 -0.03935 152 18 C 1S -0.03021 0.02194 -0.02519 -0.01408 -0.04967 153 2S -0.35123 0.37315 -0.40674 -0.17015 -1.01083 154 2PX 0.15189 -0.12515 -0.10802 0.16362 -0.18971 155 2PY 0.00351 0.04688 0.01767 -0.05085 0.10154 156 2PZ -0.02661 -0.01119 -0.02870 0.01836 -0.03583 157 3S 1.21657 -1.53263 0.89230 1.50979 2.07508 158 3PX -0.84127 -0.02922 0.10825 -0.70907 0.42474 159 3PY 0.28352 -0.37133 0.36950 -1.09410 0.21100 160 3PZ 0.18792 -0.30293 -0.11334 0.40559 0.15095 161 4XX -0.08648 0.00691 0.00895 -0.07616 -0.05006 162 4YY -0.01136 0.03132 -0.03929 0.01545 -0.08257 163 4ZZ 0.04088 0.02215 -0.03530 0.04427 -0.02781 164 4XY -0.01982 -0.07471 -0.03981 0.05409 0.01004 165 4XZ -0.00181 -0.01782 0.08401 0.00745 -0.03985 166 4YZ -0.01128 -0.01892 -0.10328 0.04209 0.05631 167 19 H 1S -0.29688 0.06976 -0.17373 -0.12285 -0.17651 168 2S -0.47983 0.29332 -0.05881 -0.25091 -0.14621 169 20 H 1S -0.00690 0.05992 -0.12584 0.16363 -0.16755 170 2S -0.29633 0.16301 -0.33036 0.07525 -0.35665 171 21 C 1S 0.03040 0.02173 -0.02621 0.01158 -0.04972 172 2S 0.35403 0.37077 -0.41869 0.12872 -1.01085 173 2PX -0.15454 -0.12402 -0.09363 -0.17315 -0.18863 174 2PY 0.00246 -0.04710 -0.01314 -0.05279 -0.10140 175 2PZ 0.03055 -0.01088 -0.02692 -0.02119 -0.03520 176 3S -1.22513 -1.52383 1.01606 -1.41684 2.08219 177 3PX 0.84962 -0.03523 0.04782 0.71657 0.42079 178 3PY 0.28881 0.37106 -0.27156 -1.12342 -0.20339 179 3PZ -0.19567 -0.30440 -0.07697 -0.41110 0.15312 180 4XX 0.08595 0.00631 0.00263 0.07624 -0.05053 181 4YY 0.01133 0.03136 -0.03746 -0.01910 -0.08255 182 4ZZ -0.03977 0.02233 -0.03180 -0.04734 -0.02732 183 4XY -0.01921 0.07481 0.03508 0.05762 -0.01059 184 4XZ 0.00137 -0.01797 0.08425 -0.00049 -0.03983 185 4YZ -0.01275 0.01893 0.09925 0.05062 -0.05653 186 22 H 1S 0.00787 0.05964 -0.11071 -0.17460 -0.16636 187 2S 0.29231 0.16031 -0.32116 -0.10503 -0.35594 188 23 H 1S 0.29893 0.06811 -0.18296 0.10612 -0.17704 189 2S 0.48783 0.29040 -0.07913 0.24327 -0.14721 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31434 1.32931 1.39993 1.41503 1 1 C 1S -0.03125 0.02918 0.00914 -0.00330 -0.04954 2 2S -0.67481 0.55986 0.32428 0.04228 -0.90279 3 2PX -0.18853 0.05132 0.03618 -0.05479 0.12236 4 2PY 0.03622 0.05343 -0.07028 -0.06902 -0.02593 5 2PZ -0.04507 -0.00407 -0.09315 0.00718 0.07049 6 3S 1.60510 -2.59801 -0.34139 0.48323 5.14249 7 3PX 1.06424 -0.20940 0.00289 0.17310 -1.04222 8 3PY 0.11534 -0.12696 0.20150 0.54969 -2.77147 9 3PZ 1.10687 0.28821 0.31441 0.10119 -2.23078 10 4XX 0.05978 0.00939 -0.14616 -0.06707 0.11365 11 4YY -0.01045 0.01253 0.05377 -0.02257 0.01055 12 4ZZ -0.11238 0.03820 0.07489 0.10973 -0.15309 13 4XY 0.00767 -0.00982 -0.00637 0.10939 0.02414 14 4XZ -0.04930 0.01292 -0.05168 -0.19482 0.15976 15 4YZ -0.04939 0.04451 -0.02237 -0.00891 -0.02030 16 2 C 1S 0.00271 0.00517 0.01341 0.00491 -0.00686 17 2S 0.03774 -0.26609 0.15204 0.06314 0.12609 18 2PX -0.00599 -0.11107 0.03404 0.01702 0.01392 19 2PY 0.04661 0.05485 -0.02061 0.03465 -0.07751 20 2PZ 0.03084 -0.07828 -0.00751 0.02899 -0.19204 21 3S 0.03052 0.98574 -0.49431 -0.10811 -2.03317 22 3PX -0.15889 0.18292 0.03485 -0.40405 0.52031 23 3PY -0.85843 -0.42832 -0.16484 -0.51257 1.92325 24 3PZ -0.02313 0.94119 0.22242 -0.51318 0.41810 25 4XX 0.02108 -0.00188 -0.06965 0.17027 -0.03954 26 4YY 0.03084 0.01251 0.03479 0.02039 -0.10283 27 4ZZ -0.03163 0.01549 0.02089 -0.18157 0.09024 28 4XY 0.07066 -0.04529 -0.09549 -0.10210 0.21570 29 4XZ -0.01320 -0.04340 0.06407 0.12035 -0.06552 30 4YZ 0.02540 0.02131 -0.02049 -0.05713 0.04065 31 3 C 1S -0.00264 -0.00529 0.01332 0.00479 0.00690 32 2S -0.03630 0.26569 0.15251 0.06331 -0.12595 33 2PX 0.00637 0.11124 0.03455 0.01707 -0.01389 34 2PY 0.04628 0.05535 0.02090 -0.03375 -0.07696 35 2PZ -0.03069 0.07820 -0.00725 0.02750 0.19231 36 3S -0.03400 -0.98290 -0.49770 -0.12164 2.03450 37 3PX 0.15574 -0.18301 0.03327 -0.40046 -0.52553 38 3PY -0.85672 -0.43248 0.16195 0.49466 1.92226 39 3PZ 0.01998 -0.94206 0.21663 -0.51156 -0.42320 40 4XX -0.02088 0.00190 -0.06973 0.16992 0.04039 41 4YY -0.03059 -0.01270 0.03479 0.01959 0.10297 42 4ZZ 0.03149 -0.01534 0.02067 -0.18093 -0.09117 43 4XY 0.07049 -0.04545 0.09538 0.10050 0.21645 44 4XZ 0.01289 0.04316 0.06426 0.11941 0.06600 45 4YZ 0.02543 0.02113 0.02066 0.05677 0.04079 46 4 C 1S 0.03116 -0.02921 0.00902 -0.00376 0.04952 47 2S 0.67337 -0.56164 0.32200 0.03404 0.90301 48 2PX 0.18867 -0.05152 0.03615 -0.05403 -0.12238 49 2PY 0.03641 0.05299 0.07046 0.06919 -0.02600 50 2PZ 0.04556 0.00459 -0.09291 0.00757 -0.07040 51 3S -1.59956 2.59985 -0.32954 0.52942 -5.13999 52 3PX -1.06474 0.20918 0.00203 0.16584 1.04548 53 3PY 0.11155 -0.12519 -0.20116 -0.52538 -2.76963 54 3PZ -1.10964 -0.29058 0.30968 0.08359 2.23257 55 4XX -0.05935 -0.00874 -0.14625 -0.06586 -0.11379 56 4YY 0.01002 -0.01277 0.05375 -0.02267 -0.01085 57 4ZZ 0.11228 -0.03859 0.07476 0.10830 0.15364 58 4XY 0.00825 -0.00963 0.00603 -0.10983 0.02270 59 4XZ 0.04926 -0.01263 -0.05173 -0.19336 -0.16083 60 4YZ -0.04929 0.04438 0.02245 0.00907 -0.01994 61 5 H 1S -0.44755 0.19582 -0.05022 -0.15039 0.38532 62 2S -0.73894 0.30812 -0.06950 -0.15761 0.72771 63 6 H 1S 0.44735 -0.19516 -0.05021 -0.14738 -0.38550 64 2S 0.73959 -0.30734 -0.06924 -0.15214 -0.72766 65 7 C 1S 0.02559 0.00961 -0.00969 -0.00088 0.01110 66 2S 0.35247 -0.21646 -0.22842 -0.05704 0.42999 67 2PX 0.03985 0.04196 0.06799 0.08588 -0.15521 68 2PY 0.01660 0.00736 -0.03191 -0.04375 0.06684 69 2PZ 0.11229 -0.13132 -0.11035 0.07849 0.05184 70 3S -1.89871 0.80266 0.30473 0.12570 -1.17075 71 3PX -0.59403 0.81545 0.07586 -0.22905 0.18250 72 3PY 1.30779 0.56575 0.00578 0.15121 0.37690 73 3PZ -0.68210 1.35492 0.26846 -0.21788 -0.28080 74 4XX 0.12538 0.07941 -0.15421 0.20404 -0.06790 75 4YY -0.01030 -0.00534 0.00751 0.02283 -0.01295 76 4ZZ -0.09127 -0.00644 0.08733 -0.24606 0.07892 77 4XY 0.02485 0.01077 0.24785 0.05556 0.02321 78 4XZ 0.04612 0.02149 -0.11905 -0.01144 0.06125 79 4YZ -0.00467 -0.00068 -0.02427 -0.07462 -0.00792 80 8 H 1S -0.19160 0.11278 0.10673 -0.01355 -0.02723 81 2S -0.28994 0.20150 0.01938 -0.17458 -0.02269 82 9 C 1S -0.02563 -0.00958 -0.00972 -0.00076 -0.01113 83 2S -0.35357 0.21780 -0.22718 -0.05325 -0.43117 84 2PX -0.03935 -0.04240 0.06745 0.08465 0.15645 85 2PY 0.01692 0.00692 0.03188 0.04297 0.06715 86 2PZ -0.11213 0.13204 -0.10975 0.07922 -0.05158 87 3S 1.89982 -0.80424 0.30179 0.11578 1.17282 88 3PX 0.59112 -0.81467 0.07445 -0.22806 -0.18460 89 3PY 1.30678 0.56645 -0.00276 -0.15345 0.37579 90 3PZ 0.67958 -1.35574 0.26373 -0.22214 0.27920 91 4XX -0.12567 -0.07888 -0.15472 0.20342 0.07024 92 4YY 0.01036 0.00531 0.00765 0.02280 0.01306 93 4ZZ 0.09127 0.00614 0.08748 -0.24539 -0.08153 94 4XY 0.02494 0.01146 -0.24795 -0.05571 0.02152 95 4XZ -0.04594 -0.02098 -0.11898 -0.01099 -0.06184 96 4YZ -0.00487 -0.00069 0.02443 0.07451 -0.00640 97 10 H 1S 0.19109 -0.11285 0.10667 -0.01391 0.02719 98 2S 0.28798 -0.20115 0.01875 -0.17514 0.02122 99 11 H 1S -0.23792 -0.03932 0.16141 0.15116 0.25662 100 2S -0.28983 0.01235 0.04384 0.21296 0.48473 101 12 H 1S 0.23845 0.03820 0.16198 0.15373 -0.25599 102 2S 0.29137 -0.01360 0.04444 0.21785 -0.48513 103 13 O 1S -0.01588 -0.00321 0.02310 0.00415 -0.00567 104 2S -0.08237 -0.05103 0.16087 0.02998 -0.03180 105 2PX -0.29689 -0.40110 0.13305 0.09196 -0.05655 106 2PY 0.01112 0.20394 0.03512 0.00231 0.00035 107 2PZ 0.07505 -0.22301 -0.06932 -0.01142 -0.01005 108 3S 0.80901 -0.25001 -0.83290 -0.12609 0.28101 109 3PX 0.53815 1.42063 -0.30572 -0.27729 0.10381 110 3PY -0.26415 -0.56973 0.09430 0.04473 -0.07852 111 3PZ -0.05359 0.70463 0.10914 0.08995 0.02664 112 4XX -0.09924 -0.02130 0.20342 -0.16000 0.04722 113 4YY -0.03552 -0.10515 -0.14838 0.01992 -0.02457 114 4ZZ 0.03092 0.08091 0.14109 0.16740 -0.06086 115 4XY 0.07212 0.05423 -0.10614 -0.07815 0.06191 116 4XZ 0.09981 -0.01038 -0.03851 0.05969 0.01907 117 4YZ -0.03445 -0.00555 -0.09214 0.11424 -0.03370 118 14 C 1S -0.00010 0.00005 -0.02261 -0.01887 -0.00009 119 2S -0.00147 0.00119 -0.45080 -0.20954 -0.00096 120 2PX 0.00028 0.00003 -0.11653 -0.01167 -0.00013 121 2PY -0.06289 -0.20295 -0.00048 -0.00002 -0.01399 122 2PZ 0.00002 0.00003 0.00349 0.00146 0.00005 123 3S 0.00312 -0.00345 1.47748 0.84485 0.00387 124 3PX -0.00034 0.00023 0.16329 -0.00643 0.00049 125 3PY -0.55234 -1.22084 -0.00256 0.00071 -0.18473 126 3PZ 0.00009 0.00050 -0.36963 -0.17735 -0.00158 127 4XX 0.00003 0.00039 -0.23547 0.00774 -0.00013 128 4YY -0.00003 -0.00020 0.17129 -0.04016 -0.00016 129 4ZZ -0.00013 -0.00004 0.03096 0.03389 0.00032 130 4XY 0.03093 0.13708 0.00026 -0.00014 0.02983 131 4XZ -0.00012 0.00036 -0.13756 0.10839 0.00055 132 4YZ 0.13777 0.16016 0.00017 0.00011 0.02508 133 15 H 1S -0.00043 0.00034 -0.15792 -0.12179 -0.00074 134 2S -0.00030 0.00071 -0.42766 -0.09753 -0.00074 135 16 H 1S -0.00031 0.00011 -0.00089 -0.07499 -0.00023 136 2S -0.00036 0.00038 -0.13072 -0.10667 -0.00030 137 17 O 1S 0.01583 0.00316 0.02315 0.00408 0.00573 138 2S 0.08132 0.05088 0.16145 0.02964 0.03211 139 2PX 0.29740 0.40085 0.13486 0.09152 0.05765 140 2PY 0.01072 0.20474 -0.03418 -0.00201 0.00033 141 2PZ -0.07428 0.22278 -0.06857 -0.01147 0.00951 142 3S -0.80667 0.25215 -0.83328 -0.12264 -0.28257 143 3PX -0.53957 -1.41968 -0.31157 -0.27693 -0.10676 144 3PY -0.26332 -0.57092 -0.09716 -0.04469 -0.07901 145 3PZ 0.05171 -0.70349 0.10666 0.09009 -0.02448 146 4XX 0.09898 0.02056 0.20352 -0.15957 -0.04917 147 4YY 0.03513 0.10602 -0.14765 0.01975 0.02454 148 4ZZ -0.03102 -0.08139 0.14079 0.16667 0.06324 149 4XY 0.07196 0.05402 0.10647 0.07756 0.06297 150 4XZ -0.10005 0.01069 -0.03835 0.05996 -0.01838 151 4YZ -0.03419 -0.00615 0.09232 -0.11406 -0.03505 152 18 C 1S -0.00216 0.01050 -0.02370 0.01806 -0.01153 153 2S -0.15424 0.22511 -0.47522 0.19993 -0.13197 154 2PX 0.01363 -0.05935 -0.04672 0.11369 -0.05428 155 2PY -0.01855 -0.01189 0.04026 -0.04623 0.00463 156 2PZ -0.13736 0.03585 -0.06044 -0.09475 0.16653 157 3S -0.08111 -0.79124 0.98417 -0.80677 1.66032 158 3PX -0.34105 0.60465 0.12174 -0.40640 1.03337 159 3PY 0.33645 0.56036 0.15650 -0.11154 -0.09566 160 3PZ 0.32021 -0.25742 0.20545 0.07796 -0.34384 161 4XX -0.05250 0.05330 0.02884 -0.14534 0.08930 162 4YY -0.01884 0.00326 -0.02685 0.03337 -0.00964 163 4ZZ 0.04494 -0.04363 -0.05767 0.12907 -0.07417 164 4XY -0.03381 -0.02315 0.08161 -0.06367 0.02839 165 4XZ 0.02060 -0.01861 -0.06612 -0.05498 0.08529 166 4YZ -0.01586 0.00497 0.02222 0.17008 -0.04738 167 19 H 1S -0.08374 0.14749 -0.10325 0.09495 0.10506 168 2S -0.22104 0.20828 -0.16658 -0.15279 0.24658 169 20 H 1S 0.02960 -0.07080 -0.08871 0.10271 -0.19863 170 2S 0.03052 0.04856 -0.03610 0.19068 -0.32802 171 21 C 1S 0.00238 -0.01037 -0.02365 0.01800 0.01176 172 2S 0.15866 -0.22263 -0.47495 0.19933 0.13531 173 2PX -0.01296 0.05946 -0.04656 0.11329 0.05549 174 2PY -0.01791 -0.01177 -0.04055 0.04602 0.00480 175 2PZ 0.13771 -0.03538 -0.06029 -0.09355 -0.16691 176 3S 0.07099 0.78617 0.98335 -0.79472 -1.66932 177 3PX 0.33911 -0.60480 0.11983 -0.39956 -1.03652 178 3PY 0.33717 0.56173 -0.15290 0.11375 -0.09357 179 3PZ -0.32264 0.25584 0.20570 0.07549 0.34526 180 4XX 0.05262 -0.05300 0.02873 -0.14483 -0.09025 181 4YY 0.01911 -0.00309 -0.02692 0.03291 0.01013 182 4ZZ -0.04468 0.04348 -0.05737 0.12912 0.07487 183 4XY -0.03360 -0.02316 -0.08189 0.06309 0.02799 184 4XZ -0.02041 0.01898 -0.06612 -0.05412 -0.08548 185 4YZ -0.01566 0.00549 -0.02223 -0.16961 -0.04821 186 22 H 1S -0.02896 0.07119 -0.08810 0.10136 0.20004 187 2S -0.02958 -0.04816 -0.03590 0.18851 0.33011 188 23 H 1S 0.08458 -0.14680 -0.10330 0.09571 -0.10379 189 2S 0.22214 -0.20725 -0.16674 -0.15086 -0.24741 121 122 123 124 125 V V V V V Eigenvalues -- 1.44140 1.46298 1.48673 1.53314 1.56383 1 1 C 1S -0.00279 0.00165 0.00072 0.00376 0.00229 2 2S -0.00755 -0.17403 0.16621 -0.13227 -0.11633 3 2PX -0.07776 0.07036 0.03921 -0.04433 -0.05913 4 2PY -0.04402 0.08802 -0.00467 0.07040 0.02232 5 2PZ 0.03117 0.13639 -0.06150 0.19840 0.01858 6 3S 0.39511 -0.40695 -0.87323 -0.51984 -0.51269 7 3PX 0.17432 -0.07116 0.38934 -0.20452 0.36300 8 3PY 0.41094 -0.51240 0.28576 -0.59061 0.27724 9 3PZ 0.14507 -0.20333 0.87029 -0.26765 0.38582 10 4XX -0.14176 -0.03492 0.01599 -0.08961 0.08204 11 4YY 0.01144 0.00734 0.00374 -0.06499 0.00005 12 4ZZ 0.14427 0.02659 -0.04325 0.18439 -0.05806 13 4XY 0.04839 0.24114 -0.01967 -0.40946 -0.02148 14 4XZ -0.18482 -0.06373 0.10523 -0.04746 -0.03205 15 4YZ 0.05611 -0.00900 -0.02380 0.26792 0.00996 16 2 C 1S -0.01076 -0.04229 -0.00031 -0.01464 -0.02186 17 2S -0.08999 -0.48603 0.14020 -0.06271 -0.41585 18 2PX -0.03350 -0.06905 0.13441 -0.03963 -0.07306 19 2PY 0.08515 -0.04519 0.02402 -0.03538 0.06158 20 2PZ 0.06289 0.06768 -0.02445 0.01714 0.04942 21 3S 0.15816 1.74058 0.22272 0.14817 1.50812 22 3PX -0.13783 -0.09277 -0.04289 0.67244 -0.29188 23 3PY -0.34742 0.33554 -0.46271 0.53887 -0.83605 24 3PZ -0.42138 -0.09989 0.35542 0.51679 -0.25155 25 4XX 0.04851 -0.13924 -0.11002 -0.02585 0.00856 26 4YY 0.08121 0.01980 0.02684 -0.00025 0.01450 27 4ZZ -0.13986 0.07024 0.06688 0.01383 0.00609 28 4XY -0.13810 -0.18379 0.12782 -0.03945 -0.08408 29 4XZ 0.10007 0.10626 -0.06118 -0.05470 -0.08694 30 4YZ -0.01115 0.16335 -0.02011 -0.03354 0.07268 31 3 C 1S -0.01078 -0.04234 0.00028 -0.01458 0.02195 32 2S -0.09097 -0.48623 -0.14102 -0.06168 0.41684 33 2PX -0.03336 -0.06881 -0.13462 -0.03972 0.07329 34 2PY -0.08549 0.04505 0.02382 0.03550 0.06137 35 2PZ 0.06383 0.06715 0.02454 0.01684 -0.04964 36 3S 0.16837 1.73906 -0.22039 0.14169 -1.51044 37 3PX -0.14024 -0.09097 0.04216 0.67391 0.29006 38 3PY 0.35533 -0.33678 -0.46215 -0.54110 -0.83296 39 3PZ -0.42437 -0.09558 -0.35532 0.51715 0.25092 40 4XX 0.04859 -0.13979 0.10976 -0.02532 -0.00819 41 4YY 0.08177 0.01960 -0.02662 -0.00016 -0.01446 42 4ZZ -0.14035 0.07080 -0.06680 0.01318 -0.00646 43 4XY 0.13887 0.18311 0.12820 0.03947 -0.08371 44 4XZ 0.10005 0.10618 0.06129 -0.05415 0.08718 45 4YZ 0.01135 -0.16326 -0.02051 0.03382 0.07294 46 4 C 1S -0.00259 0.00159 -0.00074 0.00375 -0.00229 47 2S -0.00381 -0.17482 -0.16654 -0.13262 0.11682 48 2PX -0.07837 0.07092 -0.03894 -0.04419 0.05904 49 2PY 0.04390 -0.08781 -0.00478 -0.07027 0.02274 50 2PZ 0.03080 0.13665 0.06154 0.19870 -0.01900 51 3S 0.37318 -0.40327 0.87306 -0.51563 0.51456 52 3PX 0.17961 -0.07340 -0.38949 -0.20775 -0.36233 53 3PY -0.42307 0.51757 0.28480 0.59136 0.27408 54 3PZ 0.15532 -0.20570 -0.87064 -0.27295 -0.38528 55 4XX -0.14210 -0.03425 -0.01572 -0.09063 -0.08184 56 4YY 0.01121 0.00697 -0.00374 -0.06477 -0.00018 57 4ZZ 0.14493 0.02623 0.04295 0.18521 0.05799 58 4XY -0.04868 -0.24126 -0.02097 0.40913 -0.02235 59 4XZ -0.18529 -0.06301 -0.10519 -0.04790 0.03189 60 4YZ -0.05623 0.00899 -0.02350 -0.26782 0.01070 61 5 H 1S -0.17037 0.07793 -0.16851 0.07766 -0.04452 62 2S -0.16282 0.23204 -0.28857 0.28664 -0.17341 63 6 H 1S -0.17210 0.07868 0.16846 0.07842 0.04414 64 2S -0.16636 0.23343 0.28872 0.28823 0.17241 65 7 C 1S 0.00937 0.01919 0.00279 0.01315 0.01249 66 2S 0.16109 0.27539 0.12741 0.33370 -0.03199 67 2PX -0.10356 -0.06922 -0.01673 -0.10649 0.04737 68 2PY -0.01867 -0.00391 0.04207 0.03989 -0.00267 69 2PZ 0.07022 0.06909 0.05217 0.06980 0.04346 70 3S -0.41471 -0.81226 -1.20578 -0.77799 0.89856 71 3PX 0.04905 -0.02190 -0.33411 0.08074 1.05657 72 3PY -0.07354 -0.28030 0.99113 -0.31473 0.25650 73 3PZ -0.12747 -0.24017 -0.70424 -0.15211 0.30082 74 4XX -0.18128 0.01171 0.06935 0.01377 -0.00245 75 4YY 0.04365 0.05879 -0.01653 0.05109 -0.00546 76 4ZZ 0.12297 -0.08187 -0.08161 -0.09646 0.08985 77 4XY -0.25729 -0.01959 -0.04619 -0.00819 -0.00874 78 4XZ 0.09104 -0.02204 0.01319 0.01935 0.01466 79 4YZ 0.20783 -0.03226 0.03916 -0.04750 0.03632 80 8 H 1S 0.06363 0.13129 -0.18154 0.10243 -0.02005 81 2S -0.01706 0.03538 -0.29977 0.14009 -0.07258 82 9 C 1S 0.00937 0.01926 -0.00276 0.01315 -0.01258 83 2S 0.15992 0.27638 -0.12732 0.33374 0.03082 84 2PX -0.10291 -0.06939 0.01680 -0.10652 -0.04709 85 2PY 0.01894 0.00379 0.04237 -0.03978 -0.00249 86 2PZ 0.07021 0.06909 -0.05205 0.06968 -0.04368 87 3S -0.41208 -0.81797 1.20648 -0.77940 -0.89478 88 3PX 0.04768 -0.02201 0.33373 0.07903 -1.05718 89 3PY 0.07540 0.27619 0.99009 0.31420 0.25468 90 3PZ -0.12795 -0.24125 0.70289 -0.15226 -0.30025 91 4XX -0.18087 0.01172 -0.06894 0.01360 0.00236 92 4YY 0.04342 0.05876 0.01659 0.05113 0.00528 93 4ZZ 0.12285 -0.08184 0.08128 -0.09640 -0.08960 94 4XY 0.25749 0.01956 -0.04578 0.00805 -0.00886 95 4XZ 0.09076 -0.02196 -0.01311 0.01934 -0.01455 96 4YZ -0.20781 0.03214 0.03900 0.04742 0.03628 97 10 H 1S 0.06377 0.13105 0.18122 0.10249 0.01938 98 2S -0.01718 0.03471 0.29888 0.13983 0.07187 99 11 H 1S -0.02348 -0.24035 -0.04483 -0.18996 -0.06512 100 2S 0.15935 -0.32294 -0.17380 -0.22302 -0.12516 101 12 H 1S -0.02437 -0.24026 0.04483 -0.18978 0.06605 102 2S 0.15727 -0.32270 0.17399 -0.22247 0.12666 103 13 O 1S -0.00037 0.00212 -0.02344 0.00650 0.05015 104 2S 0.02689 0.05500 -0.35134 0.12029 0.92063 105 2PX -0.00367 0.07270 -0.02454 0.02799 -0.09160 106 2PY -0.02757 -0.06638 0.11360 -0.04324 -0.14997 107 2PZ 0.10058 0.06346 -0.09510 0.06274 -0.11104 108 3S -0.08990 -0.14738 1.13420 -0.31288 -2.50792 109 3PX -0.10045 -0.45918 0.01377 -0.28616 0.39568 110 3PY 0.13680 0.28451 -0.45151 0.26356 0.49999 111 3PZ -0.37311 -0.27465 0.29583 -0.23686 0.52271 112 4XX 0.16990 -0.02405 -0.02035 -0.02786 0.35098 113 4YY 0.02363 -0.00710 -0.17634 0.02959 0.34541 114 4ZZ -0.18468 0.07020 -0.08380 0.08700 -0.02121 115 4XY 0.06205 -0.05491 -0.10333 -0.04265 -0.03610 116 4XZ -0.04300 0.02517 -0.15567 0.04484 0.13258 117 4YZ -0.10356 0.01727 0.29802 0.03531 0.18410 118 14 C 1S -0.01049 -0.02737 -0.00001 -0.02243 0.00007 119 2S -0.19009 -0.35417 0.00010 -0.27247 0.00066 120 2PX 0.00546 -0.03561 0.00006 -0.01993 0.00011 121 2PY -0.00021 0.00033 -0.11156 0.00022 0.10500 122 2PZ -0.03036 -0.03291 0.00013 -0.03930 0.00005 123 3S 0.72187 1.57191 -0.00135 1.25880 -0.00327 124 3PX -0.29687 -0.24150 0.00047 -0.27725 0.00064 125 3PY -0.00120 0.00123 -0.38361 0.00068 0.20248 126 3PZ 0.30788 0.08602 -0.00009 0.16464 -0.00025 127 4XX 0.03064 -0.01197 -0.00006 0.00889 -0.00004 128 4YY 0.05454 0.04023 -0.00013 0.01871 -0.00011 129 4ZZ -0.08916 -0.02025 0.00015 -0.01473 0.00006 130 4XY 0.00017 -0.00037 0.23565 0.00006 0.06828 131 4XZ -0.06495 0.01297 0.00006 0.01879 -0.00001 132 4YZ 0.00005 0.00025 -0.45729 -0.00063 -0.21551 133 15 H 1S 0.02381 -0.11251 0.00003 -0.07444 0.00024 134 2S 0.02664 -0.10808 0.00002 -0.02857 0.00013 135 16 H 1S -0.08098 -0.15982 0.00001 -0.15848 0.00037 136 2S -0.17367 -0.25745 0.00023 -0.22672 0.00049 137 17 O 1S -0.00032 0.00203 0.02338 0.00640 -0.05020 138 2S 0.02745 0.05381 0.35081 0.11893 -0.92147 139 2PX -0.00314 0.07224 0.02433 0.02779 0.09151 140 2PY 0.02786 0.06599 0.11349 0.04301 -0.15037 141 2PZ 0.10080 0.06300 0.09503 0.06286 0.11082 142 3S -0.09153 -0.14340 -1.13195 -0.30876 2.51012 143 3PX -0.10239 -0.45765 -0.01322 -0.28541 -0.39449 144 3PY -0.13815 -0.28267 -0.45052 -0.26238 0.50169 145 3PZ -0.37383 -0.27330 -0.29531 -0.23746 -0.52160 146 4XX 0.16967 -0.02401 0.02010 -0.02822 -0.35107 147 4YY 0.02421 -0.00782 0.17634 0.02883 -0.34563 148 4ZZ -0.18451 0.06990 0.08358 0.08707 0.02085 149 4XY -0.06176 0.05489 -0.10330 0.04229 -0.03633 150 4XZ -0.04308 0.02490 0.15561 0.04489 -0.13272 151 4YZ 0.10330 -0.01761 0.29788 -0.03443 0.18429 152 18 C 1S 0.00347 0.03318 -0.01571 -0.01332 0.03626 153 2S -0.11528 0.38894 -0.20345 -0.17919 0.45682 154 2PX -0.07379 -0.02889 0.01021 0.04521 -0.07822 155 2PY 0.04551 -0.03209 -0.00612 0.05157 0.04407 156 2PZ -0.06960 0.03202 -0.05658 0.09610 0.00773 157 3S -0.29688 -1.22074 0.51779 0.88215 -2.30707 158 3PX -0.06728 -0.05535 -0.12724 0.23036 0.02740 159 3PY -0.15995 -0.32984 0.15339 0.14738 0.25717 160 3PZ 0.04599 -0.26476 0.23700 0.04813 -0.35628 161 4XX -0.05364 0.20139 -0.01882 -0.00369 0.06819 162 4YY 0.00680 0.03566 -0.01416 0.05415 -0.00588 163 4ZZ 0.05449 -0.19851 0.00870 -0.05627 -0.03922 164 4XY -0.08472 0.17027 -0.01865 0.15766 -0.02863 165 4XZ -0.03497 0.03497 0.02783 -0.13551 -0.05152 166 4YZ 0.06337 -0.19543 -0.03734 0.05787 -0.03337 167 19 H 1S -0.02703 0.16903 -0.10052 -0.00145 0.13378 168 2S 0.02109 0.16184 -0.18046 -0.01083 0.27946 169 20 H 1S 0.02493 0.12255 -0.02452 -0.05423 0.07916 170 2S 0.06172 0.09246 0.00534 -0.14016 0.19886 171 21 C 1S 0.00349 0.03311 0.01580 -0.01339 -0.03621 172 2S -0.11494 0.38793 0.20446 -0.18008 -0.45605 173 2PX -0.07334 -0.02925 -0.01030 0.04539 0.07839 174 2PY -0.04560 0.03215 -0.00580 -0.05129 0.04426 175 2PZ -0.07046 0.03219 0.05657 0.09626 -0.00813 176 3S -0.30346 -1.21617 -0.52087 0.88762 2.30423 177 3PX -0.07337 -0.05228 0.12682 0.23187 -0.02821 178 3PY 0.16019 0.32818 0.15339 -0.14638 0.25791 179 3PZ 0.04823 -0.26578 -0.23822 0.04780 0.35565 180 4XX -0.05437 0.20170 0.01916 -0.00397 -0.06813 181 4YY 0.00675 0.03606 0.01407 0.05396 0.00578 182 4ZZ 0.05520 -0.19929 -0.00889 -0.05582 0.03933 183 4XY 0.08466 -0.17011 -0.01886 -0.15797 -0.02859 184 4XZ -0.03534 0.03487 -0.02749 -0.13528 0.05169 185 4YZ -0.06350 0.19526 -0.03690 -0.05839 -0.03320 186 22 H 1S 0.02586 0.12186 0.02473 -0.05477 -0.07909 187 2S 0.06353 0.09156 -0.00524 -0.14077 -0.19828 188 23 H 1S -0.02768 0.16921 0.10092 -0.00133 -0.13357 189 2S 0.01934 0.16248 0.18085 -0.01091 -0.27972 126 127 128 129 130 V V V V V Eigenvalues -- 1.58417 1.62900 1.64401 1.67988 1.73242 1 1 C 1S -0.00060 -0.02161 0.02047 0.00956 -0.00553 2 2S 0.04566 -0.48691 0.38921 0.08259 -0.06803 3 2PX 0.03390 0.00526 0.01784 0.04106 0.06347 4 2PY -0.00389 0.02640 -0.01010 -0.02506 -0.09802 5 2PZ -0.00581 0.11274 -0.08277 -0.04910 0.11163 6 3S -0.10043 2.72457 -2.46881 -0.21694 0.03024 7 3PX -0.00503 -0.85674 0.57647 -0.06426 0.08310 8 3PY 0.06189 -1.27888 0.54143 0.09679 0.34404 9 3PZ 0.21731 -1.93407 1.67344 0.14537 0.17344 10 4XX 0.01862 -0.01278 0.10263 0.12541 0.09067 11 4YY 0.03280 -0.00945 0.01717 0.06431 -0.12706 12 4ZZ -0.05549 0.05271 -0.12357 -0.18995 0.04818 13 4XY 0.03338 0.07314 -0.08442 0.01858 0.08619 14 4XZ 0.10084 -0.14857 0.17419 0.11079 0.20217 15 4YZ 0.02215 0.03324 -0.02895 -0.09145 -0.02971 16 2 C 1S -0.05603 -0.00143 -0.03658 0.02151 -0.01395 17 2S -0.71981 0.06087 -0.54518 0.14515 -0.12010 18 2PX -0.06398 -0.06373 -0.03474 0.07045 -0.00288 19 2PY -0.01482 -0.02069 -0.01471 0.02127 0.09507 20 2PZ 0.08742 -0.10299 0.06331 0.00060 -0.03829 21 3S 2.37134 -1.38947 3.02977 -0.58489 0.45107 22 3PX 0.06874 0.14218 0.02291 0.08836 -0.07285 23 3PY 0.03059 1.04247 -0.96618 -0.45592 -0.73986 24 3PZ -0.79538 -0.09268 -0.02270 0.20451 -0.02928 25 4XX 0.09343 0.13607 -0.09537 0.02998 0.01188 26 4YY -0.07402 -0.01151 -0.06437 -0.09220 0.01305 27 4ZZ -0.07268 -0.14090 0.16974 0.09669 -0.03433 28 4XY 0.16157 -0.11958 0.11182 0.02553 -0.08292 29 4XZ -0.06434 0.16421 -0.22862 -0.04340 -0.05361 30 4YZ -0.11100 0.04824 0.01798 0.06248 -0.16020 31 3 C 1S -0.05603 0.00147 0.03658 0.02156 -0.01416 32 2S -0.71941 -0.05977 0.54489 0.14541 -0.12403 33 2PX -0.06376 0.06359 0.03497 0.07049 -0.00226 34 2PY 0.01501 -0.02027 -0.01511 -0.02115 -0.09642 35 2PZ 0.08774 0.10285 -0.06334 0.00068 -0.03696 36 3S 2.36950 1.38625 -3.02819 -0.58308 0.45753 37 3PX 0.06923 -0.14322 -0.02354 0.08780 -0.06970 38 3PY -0.03328 1.03961 -0.96242 0.45749 0.74590 39 3PZ -0.79654 0.09193 0.02339 0.20335 -0.02408 40 4XX 0.09340 -0.13620 0.09537 0.03007 0.01143 41 4YY -0.07411 0.01157 0.06459 -0.09220 0.01331 42 4ZZ -0.07266 0.14086 -0.17001 0.09682 -0.03446 43 4XY -0.16168 -0.11940 0.11186 -0.02571 0.08352 44 4XZ -0.06437 -0.16387 0.22861 -0.04386 -0.05368 45 4YZ 0.11113 0.04831 0.01807 -0.06211 0.16070 46 4 C 1S -0.00059 0.02160 -0.02045 0.00961 -0.00542 47 2S 0.04578 0.48677 -0.38857 0.08429 -0.06779 48 2PX 0.03386 -0.00552 -0.01777 0.04122 0.06308 49 2PY 0.00410 0.02624 -0.00976 0.02506 0.09783 50 2PZ -0.00590 -0.11272 0.08251 -0.04945 0.11192 51 3S -0.09920 -2.72319 2.46800 -0.22372 0.01980 52 3PX -0.00468 0.85796 -0.57612 -0.06358 0.08618 53 3PY -0.06268 -1.27572 0.53758 -0.10049 -0.34346 54 3PZ 0.21781 1.93408 -1.67211 0.14812 0.18200 55 4XX 0.01864 0.01224 -0.10256 0.12528 0.09062 56 4YY 0.03275 0.00944 -0.01716 0.06446 -0.12732 57 4ZZ -0.05549 -0.05222 0.12346 -0.19003 0.04839 58 4XY -0.03330 0.07365 -0.08537 -0.01815 -0.08620 59 4XZ 0.10112 0.14805 -0.17409 0.11103 0.20210 60 4YZ -0.02204 0.03331 -0.02870 0.09117 0.03013 61 5 H 1S -0.06971 0.32738 -0.15590 0.06303 -0.20867 62 2S -0.06439 0.66291 -0.41843 -0.04196 -0.09255 63 6 H 1S -0.07005 -0.32714 0.15541 0.06257 -0.20944 64 2S -0.06498 -0.66262 0.41749 -0.04283 -0.09451 65 7 C 1S 0.04066 0.00838 0.02732 0.00907 0.01815 66 2S 0.52740 0.22134 0.21589 -0.04781 0.22194 67 2PX -0.01817 -0.09466 -0.05075 0.00742 -0.06082 68 2PY 0.07970 0.01175 0.09706 0.05746 -0.08145 69 2PZ 0.01408 0.10759 -0.02659 -0.00405 0.04756 70 3S -2.00492 -0.73657 -0.53965 -0.27075 -0.76527 71 3PX -0.05148 0.04191 0.48877 0.08048 -0.17335 72 3PY -0.95905 0.15325 -0.97520 -0.43191 -0.08694 73 3PZ -0.23834 -0.08477 0.66876 0.34549 -0.28797 74 4XX -0.07808 0.23505 0.16373 0.13963 0.05900 75 4YY 0.00157 0.01014 -0.00349 -0.02858 -0.03141 76 4ZZ 0.10222 -0.25179 -0.09958 -0.07204 0.01769 77 4XY 0.10242 -0.03005 -0.07167 -0.24345 -0.13869 78 4XZ -0.07969 -0.00431 -0.10561 -0.15817 -0.14903 79 4YZ -0.10904 -0.08446 -0.11810 0.13201 0.05696 80 8 H 1S 0.27281 0.11733 0.34725 0.22684 0.09110 81 2S 0.37625 -0.01353 0.64658 0.30371 0.03629 82 9 C 1S 0.04069 -0.00846 -0.02740 0.00908 0.01850 83 2S 0.52735 -0.22224 -0.21720 -0.04780 0.22696 84 2PX -0.01795 0.09472 0.05105 0.00762 -0.06211 85 2PY -0.07988 0.01174 0.09697 -0.05766 0.08104 86 2PZ 0.01404 -0.10767 0.02663 -0.00420 0.04708 87 3S -2.00422 0.73978 0.54265 -0.27258 -0.78321 88 3PX -0.05234 -0.04143 -0.48887 0.07876 -0.16354 89 3PY 0.96083 0.15191 -0.97610 0.43165 0.08123 90 3PZ -0.23886 0.08512 -0.66803 0.34423 -0.28184 91 4XX -0.07826 -0.23521 -0.16402 0.13906 0.05908 92 4YY 0.00169 -0.01022 0.00340 -0.02888 -0.03161 93 4ZZ 0.10229 0.25192 0.09991 -0.07120 0.01801 94 4XY -0.10247 -0.03068 -0.07194 0.24319 0.13839 95 4XZ -0.07954 0.00463 0.10599 -0.15846 -0.14879 96 4YZ 0.10894 -0.08447 -0.11842 -0.13213 -0.05583 97 10 H 1S 0.27274 -0.11773 -0.34740 0.22651 0.09309 98 2S 0.37664 0.01297 -0.64729 0.30349 0.03981 99 11 H 1S -0.29149 0.08834 0.05441 0.24688 0.06046 100 2S -0.27551 0.25777 -0.03533 0.26002 0.32766 101 12 H 1S -0.29119 -0.08863 -0.05378 0.24686 0.05956 102 2S -0.27508 -0.25860 0.03667 0.25981 0.32601 103 13 O 1S 0.00414 0.00365 0.00936 0.04057 -0.04807 104 2S 0.02555 0.00590 0.05042 0.59360 -0.58972 105 2PX 0.15434 -0.00069 0.04813 0.00232 -0.00415 106 2PY -0.13982 0.03849 0.00203 -0.14689 0.00906 107 2PZ 0.16751 0.06111 0.08885 0.04758 0.02391 108 3S -0.08069 -0.02643 -0.35188 -1.93975 2.12151 109 3PX -0.89343 -0.16933 -0.36357 -0.33570 -0.07080 110 3PY 0.64888 0.00889 0.26625 0.87797 -0.54116 111 3PZ -0.67187 -0.07537 -0.31454 -0.34453 -0.17346 112 4XX 0.02993 -0.25986 -0.26298 0.16574 -0.14389 113 4YY -0.05155 0.08018 0.18217 0.18387 -0.29718 114 4ZZ 0.04485 0.18936 0.14432 0.09059 0.02494 115 4XY -0.03618 -0.10590 -0.01068 -0.15168 -0.00960 116 4XZ -0.02914 0.04023 -0.00412 0.08176 -0.23014 117 4YZ -0.07723 0.23895 0.04740 0.04708 -0.02491 118 14 C 1S -0.04643 0.00007 0.00001 -0.03929 0.02830 119 2S -0.53517 0.00104 0.00012 -0.51803 0.45840 120 2PX -0.09169 0.00011 0.00002 -0.11895 0.03045 121 2PY 0.00007 0.04559 0.14173 0.00012 -0.00027 122 2PZ -0.04888 0.00014 0.00000 -0.08694 0.00225 123 3S 2.74939 -0.00455 -0.00003 2.87786 -1.93228 124 3PX -0.45491 0.00098 -0.00022 -0.75712 0.55814 125 3PY 0.00021 0.21962 0.48702 0.00018 -0.00024 126 3PZ 0.07259 -0.00029 -0.00033 0.25018 0.35612 127 4XX -0.01587 0.00011 0.00019 -0.07974 -0.06675 128 4YY 0.11182 -0.00031 -0.00011 0.20629 -0.07574 129 4ZZ -0.05342 0.00019 -0.00008 -0.10377 0.13790 130 4XY 0.00001 -0.02125 -0.16944 -0.00013 -0.00027 131 4XZ -0.07364 0.00010 0.00012 0.02830 -0.16623 132 4YZ -0.00047 -0.10876 0.09276 -0.00010 0.00025 133 15 H 1S -0.23825 0.00026 -0.00001 -0.08416 0.08237 134 2S -0.20624 0.00019 -0.00002 -0.06612 0.19711 135 16 H 1S -0.25236 0.00033 0.00008 -0.26936 0.06810 136 2S -0.34881 0.00072 0.00015 -0.45994 0.09335 137 17 O 1S 0.00410 -0.00370 -0.00930 0.04049 -0.04796 138 2S 0.02530 -0.00678 -0.05015 0.59241 -0.58746 139 2PX 0.15423 0.00049 -0.04798 0.00256 -0.00414 140 2PY 0.14000 0.03807 0.00190 0.14691 -0.00923 141 2PZ 0.16764 -0.06138 -0.08892 0.04737 0.02380 142 3S -0.07908 0.02908 0.35011 -1.93574 2.11391 143 3PX -0.89303 0.17126 0.36393 -0.33614 -0.07041 144 3PY -0.64914 0.01096 0.26623 -0.87747 0.54102 145 3PZ -0.67214 0.07688 0.31499 -0.34439 -0.17244 146 4XX 0.02993 0.25964 0.26330 0.16591 -0.14352 147 4YY -0.05166 -0.08037 -0.18190 0.18345 -0.29610 148 4ZZ 0.04471 -0.18957 -0.14467 0.09005 0.02487 149 4XY 0.03591 -0.10608 -0.01076 0.15140 0.00911 150 4XZ -0.02898 -0.04051 0.00413 0.08135 -0.22996 151 4YZ 0.07787 0.23891 0.04761 -0.04645 0.02439 152 18 C 1S 0.02941 0.01375 0.03134 -0.01084 0.01315 153 2S 0.34156 0.17052 0.39466 -0.13479 0.15065 154 2PX -0.06277 -0.00317 -0.01373 0.00107 0.06030 155 2PY -0.00885 -0.01601 0.02844 -0.06734 0.04641 156 2PZ -0.01434 0.08038 -0.02492 0.02400 0.07946 157 3S -1.52918 0.04505 -2.13778 0.56215 -0.51582 158 3PX -0.33949 0.52640 -0.51551 0.03133 -0.18684 159 3PY -0.44433 -0.04287 0.31626 0.34508 0.00304 160 3PZ -0.20645 -0.32546 -0.07727 0.02733 -0.27791 161 4XX -0.11320 0.01155 0.02943 -0.00050 -0.07472 162 4YY 0.00911 0.01805 -0.01878 -0.03696 0.19547 163 4ZZ 0.14071 -0.01820 -0.00686 0.02315 -0.10961 164 4XY -0.23746 0.01242 -0.01324 0.14308 0.13224 165 4XZ 0.04411 0.03706 -0.03738 -0.11680 -0.20750 166 4YZ 0.02310 0.05935 -0.10124 0.19897 0.05908 167 19 H 1S 0.06067 0.18484 0.02890 -0.06295 0.06227 168 2S 0.16072 0.21067 0.03019 -0.07884 0.02416 169 20 H 1S 0.14542 -0.03906 0.18412 -0.00301 0.06011 170 2S 0.06363 -0.12568 0.15328 -0.12018 -0.08267 171 21 C 1S 0.02925 -0.01379 -0.03129 -0.01080 0.01213 172 2S 0.33964 -0.17100 -0.39395 -0.13387 0.13772 173 2PX -0.06268 0.00321 0.01372 0.00126 0.05857 174 2PY 0.00888 -0.01654 0.02886 0.06733 -0.04593 175 2PZ -0.01453 -0.08035 0.02457 0.02396 0.07924 176 3S -1.52160 -0.04348 2.13496 0.55875 -0.47496 177 3PX -0.34091 -0.52572 0.51474 0.03049 -0.18067 178 3PY 0.44602 -0.04189 0.31627 -0.34583 0.00481 179 3PZ -0.20503 0.32672 0.07594 0.02778 -0.27889 180 4XX -0.11350 -0.01150 -0.02948 -0.00080 -0.07458 181 4YY 0.00917 -0.01769 0.01834 -0.03758 0.19543 182 4ZZ 0.14080 0.01779 0.00739 0.02409 -0.11027 183 4XY 0.23729 0.01251 -0.01333 -0.14300 -0.13347 184 4XZ 0.04411 -0.03698 0.03750 -0.11652 -0.20836 185 4YZ -0.02290 0.05979 -0.10134 -0.19884 -0.06000 186 22 H 1S 0.14507 0.03899 -0.18408 -0.00275 0.05619 187 2S 0.06361 0.12608 -0.15293 -0.12003 -0.08613 188 23 H 1S 0.05990 -0.18500 -0.02865 -0.06297 0.05918 189 2S 0.15987 -0.21073 -0.03025 -0.07894 0.02364 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75981 1.79215 1.85799 1.87090 1 1 C 1S -0.01710 -0.00407 0.00501 -0.01770 0.01323 2 2S -0.11584 -0.13922 0.03784 -0.01709 0.13382 3 2PX 0.01647 -0.00724 0.06278 -0.04294 -0.03969 4 2PY -0.02436 0.09385 -0.10515 -0.10322 -0.00099 5 2PZ -0.05679 0.04257 0.09055 -0.05799 -0.08591 6 3S 1.48003 0.04647 -0.29584 1.31345 -0.41148 7 3PX -0.20211 0.11697 0.17492 -0.30591 -0.02964 8 3PY 0.12416 -0.01534 0.40551 -0.53459 -0.15337 9 3PZ -0.93777 0.13546 0.47032 -0.65234 0.07568 10 4XX 0.06177 -0.10258 0.04160 -0.07312 0.26317 11 4YY 0.01167 0.14262 -0.04164 0.13159 -0.03453 12 4ZZ -0.05588 -0.03601 0.03460 -0.02424 -0.16860 13 4XY -0.04642 0.02462 0.16115 0.02926 -0.04682 14 4XZ 0.01641 0.00665 0.18031 -0.11472 -0.19664 15 4YZ -0.00271 0.15720 0.05041 -0.03186 -0.03459 16 2 C 1S 0.02768 -0.00167 -0.00852 0.00403 0.00631 17 2S 0.50687 -0.31280 -0.28724 -0.12619 0.07767 18 2PX -0.02802 0.12843 -0.01932 -0.03726 -0.05616 19 2PY -0.13579 0.11033 0.10711 0.05706 -0.05504 20 2PZ -0.13639 0.19088 0.03765 0.05324 0.03728 21 3S -0.90922 0.57787 0.84485 -0.51447 -0.12237 22 3PX -0.59770 -0.20797 -0.13626 0.30379 0.29127 23 3PY 0.60308 -0.50059 -1.03468 0.60169 -0.09792 24 3PZ -0.75475 -0.27001 0.06083 -0.55115 0.11958 25 4XX 0.08663 -0.01808 0.03336 -0.31103 0.15425 26 4YY 0.02227 0.01386 0.03368 0.12878 -0.11009 27 4ZZ -0.06456 0.02237 -0.02826 0.18661 0.02709 28 4XY 0.10358 0.19800 0.01954 -0.11458 -0.17316 29 4XZ -0.03225 0.10323 -0.05310 0.12128 -0.16817 30 4YZ 0.05129 0.17151 -0.10741 0.39408 0.14877 31 3 C 1S -0.02750 -0.00153 -0.00862 -0.00398 0.00634 32 2S -0.50691 -0.30982 -0.28890 0.12795 0.07802 33 2PX 0.02932 0.12865 -0.01913 0.03705 -0.05600 34 2PY -0.13553 -0.10926 -0.10734 0.05738 0.05499 35 2PZ 0.13773 0.19020 0.03810 -0.05352 0.03741 36 3S 0.90588 0.57638 0.85126 0.50989 -0.12500 37 3PX 0.59628 -0.21377 -0.13616 -0.30356 0.29137 38 3PY 0.60084 0.49906 1.03819 0.59918 0.09809 39 3PZ 0.75306 -0.27509 0.06322 0.55146 0.11917 40 4XX -0.08721 -0.01684 0.03368 0.31127 0.15378 41 4YY -0.02212 0.01346 0.03348 -0.12806 -0.11031 42 4ZZ 0.06506 0.02184 -0.02847 -0.18760 0.02767 43 4XY 0.10158 -0.19907 -0.02016 -0.11395 0.17333 44 4XZ 0.03364 0.10302 -0.05350 -0.12223 -0.16777 45 4YZ 0.04873 -0.17100 0.10812 0.39368 -0.14896 46 4 C 1S 0.01712 -0.00415 0.00511 0.01770 0.01322 47 2S 0.11558 -0.13946 0.03902 0.01781 0.13365 48 2PX -0.01729 -0.00711 0.06275 0.04298 -0.03979 49 2PY -0.02586 -0.09390 0.10513 -0.10323 0.00109 50 2PZ 0.05586 0.04215 0.09045 0.05748 -0.08586 51 3S -1.47920 0.05093 -0.30568 -1.31329 -0.41021 52 3PX 0.20218 0.11798 0.17697 0.30589 -0.02982 53 3PY 0.12819 0.01206 -0.40622 -0.53285 0.15311 54 3PZ 0.93685 0.13357 0.47666 0.65201 0.07524 55 4XX -0.06358 -0.10204 0.04194 0.07378 0.26310 56 4YY -0.00943 0.14220 -0.04214 -0.13194 -0.03432 57 4ZZ 0.05518 -0.03613 0.03464 0.02401 -0.16878 58 4XY -0.04542 -0.02452 -0.16086 0.02972 0.04678 59 4XZ -0.01814 0.00721 0.18099 0.11394 -0.19674 60 4YZ -0.00368 -0.15741 -0.05016 -0.03136 0.03451 61 5 H 1S 0.04336 -0.12936 -0.27884 0.15718 0.20247 62 2S 0.15367 -0.02995 -0.18301 0.22028 0.02949 63 6 H 1S -0.04205 -0.12998 -0.27941 -0.15640 0.20253 64 2S -0.15334 -0.03057 -0.18436 -0.21988 0.02930 65 7 C 1S -0.03860 0.00808 0.00713 0.00379 0.01150 66 2S -0.55694 0.11441 0.08798 -0.02333 0.31161 67 2PX 0.15516 -0.00076 0.10893 0.03028 0.05037 68 2PY -0.04913 -0.05796 -0.01480 -0.00055 0.03017 69 2PZ 0.05739 0.03542 -0.01132 0.02125 0.14156 70 3S 1.88425 -0.22521 0.24279 -0.10194 -0.43553 71 3PX -1.14389 -0.09199 0.03305 -0.33252 -0.02892 72 3PY -0.39657 0.13906 0.37087 -0.07299 -0.07411 73 3PZ -0.78064 -0.27877 -0.07752 -0.45480 -0.11410 74 4XX -0.01414 -0.04514 -0.14409 -0.00157 -0.14912 75 4YY 0.00743 0.00737 0.06341 0.00614 0.10875 76 4ZZ -0.01675 0.04908 0.06602 0.00316 -0.00798 77 4XY -0.03378 0.02129 0.21682 -0.02334 0.11793 78 4XZ -0.01658 0.00121 0.15218 -0.01289 -0.13609 79 4YZ 0.13563 -0.00480 0.00241 0.03465 0.18339 80 8 H 1S -0.25741 -0.02392 -0.12338 -0.04791 0.19711 81 2S -0.50330 -0.15747 -0.11462 -0.14905 -0.00227 82 9 C 1S 0.03849 0.00781 0.00720 -0.00384 0.01155 83 2S 0.55510 0.11044 0.08834 0.02288 0.31142 84 2PX -0.15459 0.00033 0.10866 -0.03046 0.05033 85 2PY -0.04911 0.05808 0.01448 -0.00055 -0.03015 86 2PZ -0.05760 0.03566 -0.01162 -0.02137 0.14144 87 3S -1.87826 -0.21106 0.24337 0.10280 -0.43660 88 3PX 1.14385 -0.09851 0.03815 0.33228 -0.02876 89 3PY -0.39828 -0.13498 -0.36946 -0.07255 0.07312 90 3PZ 0.78156 -0.28264 -0.07279 0.45518 -0.11353 91 4XX 0.01419 -0.04520 -0.14373 0.00185 -0.14877 92 4YY -0.00745 0.00735 0.06337 -0.00646 0.10846 93 4ZZ 0.01667 0.04903 0.06595 -0.00304 -0.00790 94 4XY -0.03435 -0.02088 -0.21669 -0.02305 -0.11787 95 4XZ 0.01735 0.00117 0.15219 0.01274 -0.13631 96 4YZ 0.13623 0.00396 -0.00189 0.03507 -0.18339 97 10 H 1S 0.25657 -0.02551 -0.12248 0.04775 0.19728 98 2S 0.50138 -0.15998 -0.11227 0.14891 -0.00227 99 11 H 1S 0.07124 0.01522 0.13140 0.16093 0.12851 100 2S 0.11315 0.14248 0.29929 0.17071 0.05992 101 12 H 1S -0.07140 0.01562 0.13107 -0.16122 0.12811 102 2S -0.11472 0.14239 0.29870 -0.17128 0.05974 103 13 O 1S -0.01105 -0.02494 0.02551 -0.00807 -0.00431 104 2S -0.20760 -0.36511 0.30700 -0.10243 -0.00573 105 2PX 0.00671 0.02719 0.04504 -0.00523 0.02906 106 2PY -0.02174 0.02709 0.05007 -0.00551 -0.03773 107 2PZ 0.01757 -0.01437 -0.04653 0.00653 -0.04520 108 3S 0.73394 1.22187 -1.16633 0.46619 0.14098 109 3PX -0.06955 -0.01658 0.01302 -0.09025 -0.00345 110 3PY -0.01091 -0.38266 0.16662 -0.03744 -0.01394 111 3PZ -0.10604 0.05628 0.26201 -0.08090 0.13628 112 4XX -0.02110 -0.07609 0.07603 -0.00473 -0.12396 113 4YY -0.09700 -0.13752 0.23661 -0.04827 -0.00352 114 4ZZ -0.01862 -0.03013 -0.11715 -0.01191 0.13895 115 4XY -0.04184 0.04070 0.16058 0.00198 0.08472 116 4XZ -0.01824 -0.11761 0.15171 -0.01495 -0.07329 117 4YZ -0.04685 -0.02161 -0.05547 -0.01826 -0.08312 118 14 C 1S -0.00006 0.01564 -0.03389 0.00000 -0.01132 119 2S -0.00081 0.25393 -0.49496 0.00005 -0.05532 120 2PX -0.00012 0.02391 0.06423 -0.00010 0.05197 121 2PY -0.04438 0.00000 -0.00018 -0.01417 -0.00016 122 2PZ 0.00007 0.03630 0.02639 -0.00004 -0.00650 123 3S 0.00345 -1.19931 1.45457 0.00041 0.12142 124 3PX -0.00098 0.39469 -0.39999 0.00001 0.05688 125 3PY -0.05366 -0.00011 -0.00049 -0.01807 0.00010 126 3PZ -0.00086 -0.03114 -0.66707 0.00029 -0.36277 127 4XX 0.00004 0.01835 0.27100 -0.00033 0.31718 128 4YY 0.00020 -0.10153 -0.13628 0.00029 -0.36024 129 4ZZ -0.00030 0.06970 -0.12639 0.00006 0.06409 130 4XY -0.02589 0.00019 0.00027 -0.00478 -0.00014 131 4XZ 0.00045 -0.03443 0.14773 -0.00013 -0.01317 132 4YZ 0.01358 -0.00002 -0.00002 0.03402 -0.00015 133 15 H 1S -0.00001 0.03162 -0.22480 0.00007 -0.27365 134 2S -0.00047 0.02045 -0.23153 0.00002 -0.05990 135 16 H 1S -0.00008 0.08488 0.03392 -0.00010 0.02082 136 2S -0.00008 0.15239 0.08410 -0.00016 0.12526 137 17 O 1S 0.01126 -0.02498 0.02563 0.00807 -0.00434 138 2S 0.20994 -0.36620 0.30864 0.10259 -0.00520 139 2PX -0.00676 0.02741 0.04493 0.00522 0.02902 140 2PY -0.02174 -0.02698 -0.05007 -0.00537 0.03796 141 2PZ -0.01765 -0.01421 -0.04661 -0.00647 -0.04515 142 3S -0.74265 1.22500 -1.17233 -0.46663 0.14027 143 3PX 0.07037 -0.01749 0.01382 0.08993 -0.00336 144 3PY -0.01273 0.38226 -0.16762 -0.03793 0.01384 145 3PZ 0.10695 0.05541 0.26261 0.08043 0.13611 146 4XX 0.02167 -0.07628 0.07603 0.00464 -0.12402 147 4YY 0.09828 -0.13781 0.23765 0.04819 -0.00353 148 4ZZ 0.01849 -0.03031 -0.11703 0.01215 0.13913 149 4XY -0.04179 -0.04056 -0.16076 0.00227 -0.08503 150 4XZ 0.01926 -0.11789 0.15188 0.01500 -0.07318 151 4YZ -0.04713 0.02194 0.05524 -0.01838 0.08295 152 18 C 1S 0.11679 0.00411 0.00964 0.01407 -0.01518 153 2S 1.49937 0.23122 0.15474 -0.09687 -0.08391 154 2PX 0.18732 -0.05735 0.02615 0.01533 -0.03124 155 2PY 0.04635 -0.24780 -0.02921 0.01927 -0.01977 156 2PZ 0.03854 -0.05332 0.02554 -0.13119 0.00308 157 3S -4.80959 -0.52939 -0.55848 0.18791 0.43633 158 3PX -0.56719 -0.09638 -0.19575 -0.70956 -0.01577 159 3PY 0.93715 0.26397 0.12989 -0.18566 0.18195 160 3PZ -0.05063 -0.07120 -0.26581 1.21724 0.09410 161 4XX -0.06435 0.10272 -0.01094 0.15437 0.13325 162 4YY -0.03161 -0.29865 0.10382 -0.04397 -0.12695 163 4ZZ 0.15101 0.17166 -0.09517 -0.08996 0.02245 164 4XY -0.12586 0.23985 0.20362 0.07282 -0.09536 165 4XZ 0.12945 0.01764 -0.20946 0.25969 -0.14070 166 4YZ -0.01748 0.27413 0.09688 -0.24833 0.00527 167 19 H 1S 0.40006 0.02105 0.03439 -0.16981 -0.21883 168 2S 0.15283 0.02338 0.01173 -0.34445 -0.01555 169 20 H 1S 0.40362 0.03135 0.01337 0.32209 -0.07179 170 2S 0.36264 0.01638 -0.00975 0.39736 -0.00907 171 21 C 1S -0.11693 0.00486 0.00937 -0.01415 -0.01527 172 2S -1.50002 0.24106 0.15135 0.09579 -0.08537 173 2PX -0.18835 -0.05643 0.02545 -0.01530 -0.03136 174 2PY 0.04820 0.24730 0.02942 0.01907 0.01995 175 2PZ -0.03964 -0.05325 0.02557 0.13107 0.00285 176 3S 4.81276 -0.56258 -0.54873 -0.18463 0.44110 177 3PX 0.56862 -0.09907 -0.19254 0.71022 -0.01540 178 3PY 0.93543 -0.27008 -0.12894 -0.18693 -0.18087 179 3PZ 0.05111 -0.07361 -0.26803 -1.21646 0.09568 180 4XX 0.06543 0.10195 -0.01130 -0.15464 0.13310 181 4YY 0.02756 -0.29972 0.10351 0.04318 -0.12682 182 4ZZ -0.14833 0.17383 -0.09464 0.09110 0.02246 183 4XY -0.12633 -0.23844 -0.20400 0.07323 0.09490 184 4XZ -0.12727 0.01877 -0.20981 -0.25874 -0.14080 185 4YZ -0.01895 -0.27347 -0.09775 -0.24713 -0.00523 186 22 H 1S -0.40418 0.03345 0.01193 -0.32258 -0.07179 187 2S -0.36214 0.01803 -0.01163 -0.39738 -0.00904 188 23 H 1S -0.40056 0.02397 0.03391 0.16961 -0.21916 189 2S -0.15303 0.02517 0.01248 0.34454 -0.01605 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94417 1.96129 1.96314 1 1 C 1S -0.00158 -0.00994 0.00565 -0.00066 -0.00326 2 2S 0.05297 -0.28288 -0.13760 -0.03658 -0.01425 3 2PX -0.01310 -0.01671 -0.02076 -0.00853 0.03700 4 2PY 0.06196 0.09002 0.09749 0.19440 0.06041 5 2PZ -0.03516 0.03327 -0.00268 -0.02790 0.00949 6 3S -0.20287 0.52656 0.04031 0.05763 0.21664 7 3PX 0.09204 -0.09271 0.01424 0.20135 -0.02180 8 3PY -0.13111 -0.10985 -0.09040 -0.47176 -0.02258 9 3PZ 0.15049 -0.28697 0.10487 0.43202 0.00491 10 4XX -0.04345 -0.21417 0.06224 -0.09611 -0.03243 11 4YY 0.00379 0.18717 0.21737 -0.04669 0.08714 12 4ZZ 0.05726 -0.05010 -0.26797 0.16883 -0.06564 13 4XY 0.04602 -0.09906 -0.00895 0.04456 0.10142 14 4XZ -0.04381 0.11105 -0.00059 0.01496 0.01837 15 4YZ 0.05820 -0.08682 0.07410 0.17382 0.18246 16 2 C 1S -0.00689 0.00069 -0.00365 -0.03406 0.00053 17 2S -0.12230 -0.05104 -0.03557 -0.52091 0.25893 18 2PX 0.02196 0.00873 -0.01693 -0.02740 -0.01716 19 2PY 0.07420 -0.02224 -0.07930 0.13280 -0.09043 20 2PZ -0.01156 -0.03456 0.09683 0.03985 0.05984 21 3S 0.37442 -0.19349 0.29489 1.65817 -0.40242 22 3PX -0.07929 -0.02924 0.11744 0.03560 0.05260 23 3PY -0.11049 0.38623 -0.24291 0.20518 0.16978 24 3PZ 0.15892 -0.22911 -0.29313 -0.07623 -0.09783 25 4XX 0.02012 -0.15294 0.04397 -0.08317 -0.01470 26 4YY 0.14082 -0.01347 -0.08349 0.40661 0.05365 27 4ZZ -0.14550 0.11933 0.10790 -0.26783 -0.01121 28 4XY 0.05829 0.00378 -0.18634 0.09400 -0.06430 29 4XZ 0.02548 0.17967 -0.06310 -0.06938 -0.10379 30 4YZ 0.01829 0.02873 0.23081 -0.10113 0.08542 31 3 C 1S 0.00688 0.00069 -0.00369 0.03407 0.00143 32 2S 0.12299 -0.05005 -0.03637 0.51380 0.27266 33 2PX -0.02203 0.00807 -0.01663 0.02783 -0.01656 34 2PY 0.07365 0.02348 0.07901 0.13045 0.09396 35 2PZ 0.01232 -0.03458 0.09714 -0.04134 0.05867 36 3S -0.37101 -0.19485 0.29622 -1.64747 -0.44689 37 3PX 0.07924 -0.02736 0.11645 -0.03744 0.05221 38 3PY -0.10273 -0.38802 0.24179 0.20964 -0.16456 39 3PZ -0.15579 -0.23112 -0.29351 0.07743 -0.09573 40 4XX -0.01739 -0.15253 0.04370 0.08372 -0.01267 41 4YY -0.14038 -0.01566 -0.08304 -0.40828 0.04268 42 4ZZ 0.14323 0.12097 0.10764 0.26835 -0.00382 43 4XY 0.05835 -0.00262 0.18535 0.09266 0.06669 44 4XZ -0.02841 0.17867 -0.06251 0.07253 -0.10175 45 4YZ 0.01907 -0.02759 -0.23068 -0.09829 -0.08832 46 4 C 1S 0.00173 -0.00991 0.00565 0.00073 -0.00324 47 2S -0.04842 -0.28402 -0.13702 0.03626 -0.01311 48 2PX 0.01332 -0.01630 -0.02082 0.00729 0.03734 49 2PY 0.06357 -0.08945 -0.09771 0.19552 -0.05504 50 2PZ 0.03467 0.03400 -0.00296 0.02746 0.01033 51 3S 0.19495 0.52937 0.03984 -0.06198 0.21497 52 3PX -0.09004 -0.09439 0.01476 -0.20033 -0.02776 53 3PY -0.13405 0.10838 0.09086 -0.47262 0.01002 54 3PZ -0.14519 -0.28932 0.10647 -0.43174 -0.00734 55 4XX 0.04703 -0.21352 0.06214 0.09631 -0.02986 56 4YY -0.00670 0.18713 0.21737 0.04565 0.08798 57 4ZZ -0.05659 -0.05095 -0.26778 -0.16787 -0.06977 58 4XY 0.04436 0.09953 0.00828 0.04751 -0.10031 59 4XZ 0.04213 0.11148 -0.00048 -0.01540 0.01818 60 4YZ 0.05643 0.08727 -0.07460 0.17819 -0.17795 61 5 H 1S -0.04441 0.07865 0.02878 -0.20615 -0.13586 62 2S 0.01269 0.02459 -0.03706 -0.00033 0.01447 63 6 H 1S 0.04253 0.07926 0.02843 0.20967 -0.13008 64 2S -0.01341 0.02469 -0.03745 -0.00014 0.01472 65 7 C 1S -0.00200 0.00899 -0.00042 0.01891 -0.00014 66 2S -0.06743 -0.02449 0.08886 0.27874 0.06077 67 2PX 0.02122 0.09292 -0.06302 -0.10848 -0.04546 68 2PY 0.21523 -0.01210 0.01769 0.00245 -0.13992 69 2PZ -0.00135 0.11521 -0.06967 0.02102 0.00761 70 3S -0.34125 0.08749 -0.25677 -0.78337 -0.00637 71 3PX 0.11915 -0.01215 -0.01262 0.28529 0.02826 72 3PY 0.57921 0.03500 0.00751 -0.25902 0.18268 73 3PZ -0.38998 0.07896 -0.29080 -0.08771 0.06428 74 4XX -0.01563 0.02755 -0.10350 -0.01052 0.03476 75 4YY -0.05915 0.03333 0.07651 -0.02465 -0.23794 76 4ZZ 0.08241 -0.03689 -0.01136 -0.00867 0.24200 77 4XY -0.24315 0.13808 -0.06241 0.11170 0.13717 78 4XZ 0.11589 -0.08026 0.17392 0.03487 0.04708 79 4YZ -0.10999 0.31976 -0.29409 -0.03603 0.11882 80 8 H 1S -0.30908 0.28594 -0.29235 0.17480 0.05509 81 2S -0.18483 -0.11338 0.03128 0.08648 -0.04232 82 9 C 1S 0.00189 0.00912 -0.00041 -0.01890 -0.00060 83 2S 0.06842 -0.02135 0.08853 -0.28057 0.05370 84 2PX -0.02268 0.09194 -0.06293 0.10953 -0.04255 85 2PY 0.21503 0.01571 -0.01754 -0.00141 0.13995 86 2PZ -0.00074 0.11532 -0.06977 -0.02116 0.00696 87 3S 0.33918 0.08475 -0.25246 0.78319 0.01281 88 3PX -0.11938 -0.01446 -0.00970 -0.28557 0.02042 89 3PY 0.57934 -0.02633 -0.00516 -0.25365 -0.18976 90 3PZ 0.38762 0.08367 -0.28744 0.08634 0.06643 91 4XX 0.01492 0.02774 -0.10354 0.00954 0.03510 92 4YY 0.05874 0.03387 0.07697 0.03124 -0.23727 93 4ZZ -0.08163 -0.03816 -0.01142 0.00204 0.24220 94 4XY -0.24044 -0.14266 0.06245 0.11520 -0.13416 95 4XZ -0.11468 -0.08184 0.17353 -0.03624 0.04603 96 4YZ -0.10431 -0.32142 0.29398 -0.03332 -0.11963 97 10 H 1S 0.30365 0.29153 -0.29154 -0.17565 0.05048 98 2S 0.18653 -0.11004 0.03234 -0.08526 -0.04441 99 11 H 1S 0.13197 -0.03126 0.14728 0.55445 0.00545 100 2S -0.04431 -0.15060 0.05668 0.11592 -0.01947 101 12 H 1S -0.13120 -0.03276 0.14826 -0.55402 -0.00929 102 2S 0.04740 -0.14951 0.05685 -0.11531 -0.02243 103 13 O 1S 0.01311 0.00792 -0.01633 -0.01407 0.01110 104 2S -0.01162 0.00700 -0.19225 0.01371 -0.00639 105 2PX 0.03018 0.01872 0.01165 0.07648 0.05709 106 2PY 0.18862 0.00560 0.01986 -0.12044 0.02727 107 2PZ -0.06735 0.03381 -0.05043 0.06494 0.19240 108 3S -0.17687 -0.12406 0.71111 0.23590 -0.20267 109 3PX -0.13111 0.18129 -0.17186 -0.20032 0.04539 110 3PY -0.25008 -0.01003 -0.20245 0.15493 0.02322 111 3PZ 0.13353 0.05817 0.06252 -0.12627 -0.42361 112 4XX -0.14363 -0.04688 -0.00594 0.04747 0.08529 113 4YY 0.43053 0.00747 -0.05036 -0.20179 -0.01908 114 4ZZ -0.21965 0.07668 -0.07594 0.09369 -0.03961 115 4XY 0.32630 0.05062 0.00981 -0.02896 -0.05448 116 4XZ -0.18702 -0.01042 -0.01115 0.04333 -0.07440 117 4YZ 0.00774 0.00930 -0.06386 -0.00405 0.37972 118 14 C 1S 0.00001 -0.00269 0.01002 0.00022 -0.01278 119 2S -0.00039 0.03841 0.06324 0.00067 -0.03934 120 2PX -0.00021 0.02462 0.01168 0.00093 -0.06460 121 2PY 0.09356 0.00066 0.00014 0.08856 0.00121 122 2PZ -0.00008 0.01395 0.01091 -0.00118 0.09069 123 3S 0.00160 -0.16629 -0.44864 -0.00600 0.36476 124 3PX 0.00044 -0.06113 0.28272 0.00518 -0.38018 125 3PY 0.20596 0.00170 0.00003 -0.06790 -0.00112 126 3PZ 0.00062 -0.11049 -0.10901 -0.01189 0.89912 127 4XX -0.00210 0.25388 -0.15187 0.00240 -0.18004 128 4YY 0.00221 -0.26772 0.14215 0.00131 -0.08420 129 4ZZ -0.00011 0.01563 -0.00120 -0.00411 0.29419 130 4XY -0.06668 -0.00075 0.00030 0.18833 0.00256 131 4XZ -0.00084 0.10414 -0.10436 -0.00379 0.29791 132 4YZ -0.03561 -0.00031 0.00001 0.06419 0.00103 133 15 H 1S 0.00048 -0.06167 0.01081 -0.00476 0.37928 134 2S -0.00040 0.03696 -0.07698 -0.00263 0.20250 135 16 H 1S 0.00007 -0.00892 0.10236 0.00749 -0.54660 136 2S -0.00062 0.08894 0.07128 0.00344 -0.25229 137 17 O 1S -0.01327 0.00761 -0.01626 0.01378 0.01147 138 2S 0.01148 0.00621 -0.19147 -0.01428 -0.00680 139 2PX -0.03065 0.01866 0.01133 -0.07791 0.05500 140 2PY 0.18869 -0.00219 -0.01989 -0.11976 -0.03041 141 2PZ 0.06651 0.03522 -0.05063 -0.07002 0.19049 142 3S 0.17963 -0.11719 0.70739 -0.22894 -0.20864 143 3PX 0.12778 0.18174 -0.17065 0.19912 0.05042 144 3PY -0.24995 0.00605 0.20175 0.15584 -0.01915 145 3PZ -0.13428 0.05490 0.06322 0.13755 -0.42007 146 4XX 0.14459 -0.04469 -0.00543 -0.04972 0.08390 147 4YY -0.43051 -0.00075 -0.05022 0.20205 -0.01389 148 4ZZ 0.21794 0.08084 -0.07607 -0.09264 -0.04177 149 4XY 0.32723 -0.04509 -0.00927 -0.03020 0.05374 150 4XZ 0.18693 -0.00728 -0.01100 -0.04143 -0.07550 151 4YZ 0.00812 -0.00922 0.06399 0.00606 -0.37975 152 18 C 1S 0.00261 0.02387 0.02063 -0.00034 -0.00896 153 2S -0.04749 -0.16173 -0.09598 0.02468 -0.04176 154 2PX -0.04425 -0.03793 -0.00112 -0.02443 -0.00050 155 2PY 0.02800 0.10564 0.08799 0.11201 0.04015 156 2PZ -0.01600 0.00874 0.00752 0.02498 0.03003 157 3S -0.04030 -0.15372 -0.25386 -0.14765 0.21185 158 3PX 0.31748 0.05071 -0.27525 0.24430 -0.00185 159 3PY -0.04382 -0.28982 -0.12742 -0.58910 -0.01403 160 3PZ -0.16443 0.12703 0.10561 -0.25033 0.03465 161 4XX -0.01663 -0.18410 -0.13962 -0.01193 0.01518 162 4YY -0.02365 0.29134 0.29844 -0.02029 0.00631 163 4ZZ 0.05018 -0.09681 -0.13234 0.05105 -0.02298 164 4XY -0.13193 -0.06452 -0.10125 -0.23377 -0.09291 165 4XZ 0.07447 0.18029 -0.04160 0.11447 -0.11700 166 4YZ -0.00246 0.14265 0.21516 -0.17650 -0.01184 167 19 H 1S 0.06949 0.14666 -0.02378 0.07727 -0.10933 168 2S 0.11778 0.01006 -0.08357 0.23744 0.00589 169 20 H 1S -0.06696 0.23180 0.24574 -0.08282 -0.03651 170 2S -0.02767 0.02908 0.01346 0.05763 0.00029 171 21 C 1S -0.00300 0.02386 0.02057 0.00067 -0.00894 172 2S 0.05060 -0.15968 -0.09806 -0.02412 -0.04246 173 2PX 0.04491 -0.03706 -0.00176 0.02428 0.00022 174 2PY 0.03001 -0.10538 -0.08809 0.11268 -0.03704 175 2PZ 0.01579 0.00963 0.00746 -0.02600 0.02937 176 3S 0.04182 -0.15665 -0.24886 0.14104 0.21601 177 3PX -0.31852 0.04593 -0.27173 -0.24362 -0.00863 178 3PY -0.04883 0.28899 0.12992 -0.58816 -0.00182 179 3PZ 0.16202 0.12647 0.10497 0.25036 0.04186 180 4XX 0.01966 -0.18376 -0.13982 0.01075 0.01532 181 4YY 0.01861 0.29136 0.29778 0.02062 0.00699 182 4ZZ -0.04837 -0.09731 -0.13134 -0.05009 -0.02429 183 4XY -0.13358 0.06280 0.10166 -0.23674 0.08637 184 4XZ -0.07757 0.17859 -0.04088 -0.11057 -0.12008 185 4YZ -0.00042 -0.14313 -0.21620 -0.17726 0.00706 186 22 H 1S 0.06303 0.23241 0.24506 0.08435 -0.03408 187 2S 0.02703 0.02885 0.01301 -0.05767 -0.00133 188 23 H 1S -0.07184 0.14591 -0.02346 -0.07362 -0.11143 189 2S -0.11791 0.00897 -0.08255 -0.23744 -0.00062 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01315 2.01546 2.02325 2.05924 1 1 C 1S -0.00521 -0.00915 0.01009 0.01057 0.00451 2 2S -0.16781 -0.05788 0.45216 0.06147 0.13628 3 2PX 0.02968 -0.00724 -0.03094 -0.05761 -0.02354 4 2PY -0.01969 0.04964 -0.08619 -0.13841 -0.01497 5 2PZ 0.06783 0.00382 -0.12918 -0.01477 -0.02513 6 3S 0.57449 0.51760 -1.60511 -0.51484 0.02118 7 3PX -0.16723 0.06154 0.23770 0.06177 0.04207 8 3PY -0.11754 0.02113 0.72087 0.13442 0.02201 9 3PZ -0.43408 -0.10941 0.72248 0.11807 0.06447 10 4XX 0.01750 -0.04505 0.00979 0.14864 0.13707 11 4YY -0.03080 0.03368 0.10140 -0.15825 -0.07009 12 4ZZ -0.00073 0.00313 -0.12572 0.04374 -0.03676 13 4XY -0.07742 0.07076 0.07279 -0.17706 0.00449 14 4XZ 0.00846 0.01098 -0.02905 -0.10599 0.00983 15 4YZ -0.00877 0.22066 -0.09389 -0.31664 0.15614 16 2 C 1S 0.00060 0.01471 0.00634 0.00009 0.00465 17 2S 0.18411 0.45911 -0.18770 -0.51690 0.22356 18 2PX -0.04826 0.06329 0.13148 -0.00015 0.08273 19 2PY -0.06246 -0.08353 0.04268 0.17202 -0.04142 20 2PZ -0.07047 0.05175 0.12535 -0.05413 0.09127 21 3S -0.44584 -1.02225 0.64687 0.78221 -0.39739 22 3PX 0.18210 -0.21164 -0.51799 -0.00452 -0.05862 23 3PY 0.10553 0.39045 -0.61215 -0.64225 0.20587 24 3PZ -0.04610 0.00718 -0.13225 0.17854 -0.02557 25 4XX -0.04962 0.01103 0.16358 0.04284 -0.02402 26 4YY -0.07487 0.08668 -0.13688 -0.07941 0.10079 27 4ZZ 0.09551 -0.10902 -0.00913 0.04616 -0.08270 28 4XY -0.17700 0.05767 0.26710 -0.03857 -0.03929 29 4XZ -0.08094 0.05863 0.16144 0.13644 0.05271 30 4YZ -0.02006 0.03080 0.13043 -0.05953 0.09154 31 3 C 1S -0.00061 0.01476 -0.00635 -0.00001 0.00455 32 2S -0.18474 0.45690 0.19866 -0.51331 0.22233 33 2PX 0.04813 0.06412 -0.13152 -0.00236 0.08197 34 2PY -0.06260 0.08315 0.04623 -0.17119 0.04191 35 2PZ 0.07017 0.05270 -0.12409 -0.05626 0.09121 36 3S 0.44630 -1.01609 -0.66240 0.76970 -0.39265 37 3PX -0.18146 -0.21467 0.51798 0.00446 -0.05608 38 3PY 0.10465 -0.38640 -0.62326 0.63095 -0.20545 39 3PZ 0.04662 0.00695 0.12950 0.18073 -0.02667 40 4XX 0.04968 0.01262 -0.16428 0.03998 -0.02349 41 4YY 0.07457 0.08582 0.13877 -0.07690 0.10045 42 4ZZ -0.09541 -0.10939 0.00791 0.04620 -0.08251 43 4XY -0.17710 -0.05990 0.26585 0.04356 0.04043 44 4XZ 0.08093 0.05986 -0.16417 0.13348 0.05150 45 4YZ -0.01971 -0.03235 0.12871 0.06200 -0.09264 46 4 C 1S 0.00521 -0.00909 -0.01031 0.01039 0.00449 47 2S 0.16823 -0.05407 -0.45430 0.05343 0.13621 48 2PX -0.02958 -0.00748 0.03206 -0.05719 -0.02371 49 2PY -0.01960 -0.04909 -0.08898 0.13683 0.01495 50 2PZ -0.06790 0.00258 0.12981 -0.01264 -0.02544 51 3S -0.57536 0.50531 1.61598 -0.48588 0.02132 52 3PX 0.16692 0.06333 -0.23896 0.05725 0.04212 53 3PY -0.11671 -0.02552 0.72255 -0.12098 -0.02100 54 3PZ 0.43378 -0.10360 -0.72509 0.10494 0.06445 55 4XX -0.01750 -0.04498 -0.01295 0.14824 0.13750 56 4YY 0.03015 0.03410 -0.09773 -0.15915 -0.07019 57 4ZZ 0.00130 0.00264 0.12457 0.04536 -0.03682 58 4XY -0.07731 -0.07151 0.06913 0.17854 -0.00398 59 4XZ -0.00845 0.01077 0.03101 -0.10595 0.00907 60 4YZ -0.00817 -0.22019 -0.10067 0.31506 -0.15637 61 5 H 1S 0.04999 -0.17184 0.03281 0.27161 -0.08815 62 2S 0.11075 -0.01327 -0.22683 -0.09632 0.00322 63 6 H 1S -0.04955 -0.17151 -0.03860 0.27118 -0.08770 64 2S -0.11045 -0.01482 0.22822 -0.09213 0.00334 65 7 C 1S 0.00014 -0.00262 0.00341 0.00586 0.00031 66 2S -0.11801 0.11012 -0.21006 0.31410 0.13365 67 2PX -0.05800 0.21829 -0.00393 0.01542 -0.01591 68 2PY 0.07325 0.00663 0.01155 -0.11352 -0.21795 69 2PZ -0.01374 0.05435 -0.08217 0.00431 -0.01458 70 3S -0.27014 0.47650 0.86163 -0.15753 0.06007 71 3PX -0.32145 -0.42716 0.55204 -0.04815 0.10899 72 3PY 0.12540 0.40224 -0.40123 0.35474 0.22802 73 3PZ -0.56277 -0.14556 0.93425 -0.26030 0.14591 74 4XX 0.09372 -0.12257 0.06491 -0.10349 0.35885 75 4YY -0.08751 0.03025 -0.03533 -0.12217 -0.43319 76 4ZZ -0.06344 0.13803 0.03789 0.21625 0.13665 77 4XY -0.06758 -0.09620 0.02810 -0.01396 0.02696 78 4XZ 0.14701 -0.36519 -0.16012 0.07613 0.04028 79 4YZ -0.03890 -0.18804 -0.08370 -0.15061 0.06912 80 8 H 1S -0.15397 -0.26065 0.15302 -0.24451 0.08992 81 2S -0.15988 -0.21322 0.30049 -0.07838 -0.01763 82 9 C 1S -0.00010 -0.00263 -0.00347 0.00576 0.00042 83 2S 0.11752 0.10947 0.20610 0.31746 0.13746 84 2PX 0.05777 0.21839 0.00512 0.01575 -0.01627 85 2PY 0.07302 -0.00660 0.00889 0.11393 0.21806 86 2PZ 0.01396 0.05399 0.08262 0.00572 -0.01406 87 3S 0.26859 0.48181 -0.85787 -0.16981 0.04508 88 3PX 0.32179 -0.42288 -0.55431 -0.05733 0.10662 89 3PY 0.12737 -0.39990 -0.39731 -0.36139 -0.23285 90 3PZ 0.56342 -0.13956 -0.93194 -0.27606 0.13870 91 4XX -0.09338 -0.12278 -0.06525 -0.10464 0.35783 92 4YY 0.08780 0.03042 0.03915 -0.12108 -0.43299 93 4ZZ 0.06277 0.13851 -0.04123 0.21523 0.13685 94 4XY -0.06818 0.09570 0.02860 0.01451 -0.02779 95 4XZ -0.14730 -0.36649 0.15622 0.07890 0.04129 96 4YZ -0.04052 0.18878 -0.08445 0.14910 -0.06890 97 10 H 1S 0.15595 -0.25970 -0.15104 -0.24723 0.08927 98 2S 0.16018 -0.21144 -0.30028 -0.08370 -0.01930 99 11 H 1S -0.10097 -0.02975 -0.15841 0.11762 -0.04989 100 2S 0.03309 -0.01597 -0.14382 0.11760 -0.03581 101 12 H 1S 0.10051 -0.03046 0.15654 0.12034 -0.04988 102 2S -0.03336 -0.01679 0.14197 0.12030 -0.03509 103 13 O 1S -0.02356 -0.00462 0.00006 -0.00236 0.02095 104 2S 0.03995 0.48969 0.33099 0.23179 0.15605 105 2PX 0.22155 -0.13699 0.07693 0.06193 0.18420 106 2PY -0.16803 -0.09214 -0.17411 -0.04902 -0.01863 107 2PZ 0.10077 -0.13826 -0.01031 0.03992 0.00385 108 3S 0.44354 -0.91973 -0.89855 -0.42536 -0.65268 109 3PX -0.39388 0.09890 0.05182 -0.16867 -0.32882 110 3PY 0.06724 0.19126 0.29915 0.08527 0.22467 111 3PZ -0.17611 0.18590 0.09451 -0.13890 0.14580 112 4XX -0.02045 0.00872 0.06570 0.02204 -0.03520 113 4YY -0.08995 0.17736 -0.00853 0.08555 0.05439 114 4ZZ 0.07291 -0.00107 0.09463 -0.03800 0.08700 115 4XY 0.25538 0.04655 0.05225 0.08036 0.16917 116 4XZ -0.08346 -0.17475 -0.03995 -0.09890 0.10843 117 4YZ 0.06881 0.01664 0.04202 0.16771 -0.14068 118 14 C 1S 0.00011 -0.03847 0.00022 -0.03333 -0.02133 119 2S -0.00005 -0.27284 0.00051 -0.17193 0.06544 120 2PX 0.00031 -0.05862 0.00051 -0.05629 -0.11813 121 2PY 0.28703 -0.00030 0.18100 0.00187 0.00064 122 2PZ 0.00002 0.04160 0.00023 0.00950 -0.13653 123 3S -0.00214 1.26644 -0.00685 1.06492 0.80280 124 3PX -0.00055 -0.21508 0.00054 -0.16373 0.28801 125 3PY -0.17171 -0.00002 -0.08597 -0.00094 -0.00010 126 3PZ 0.00063 -0.43116 -0.00331 0.27517 -0.56961 127 4XX 0.00027 0.11739 0.00140 -0.10967 0.06196 128 4YY 0.00050 -0.22062 0.00103 -0.20009 0.03679 129 4ZZ -0.00065 0.10237 -0.00291 0.36438 -0.07724 130 4XY 0.59533 -0.00039 0.32198 0.00340 0.00069 131 4XZ 0.00054 0.01901 0.00119 -0.07408 -0.43823 132 4YZ 0.23806 0.00003 0.14656 0.00171 0.00098 133 15 H 1S 0.00075 -0.22468 0.00099 -0.12303 -0.51856 134 2S 0.00056 -0.19377 -0.00044 0.00327 -0.20158 135 16 H 1S 0.00047 -0.14121 0.00326 -0.42751 0.21712 136 2S -0.00002 0.04171 0.00144 -0.14304 0.01802 137 17 O 1S 0.02359 -0.00458 -0.00015 -0.00231 0.02091 138 2S -0.04166 0.49139 -0.33261 0.22605 0.15312 139 2PX -0.22163 -0.13688 -0.07946 0.06007 0.18399 140 2PY -0.16842 0.09280 -0.17440 0.04559 0.01772 141 2PZ -0.10032 -0.13874 0.00849 0.03983 0.00364 142 3S -0.44042 -0.92541 0.90361 -0.41094 -0.64407 143 3PX 0.39456 0.09959 -0.04768 -0.16853 -0.33009 144 3PY 0.06793 -0.19278 0.30062 -0.07993 -0.22245 145 3PZ 0.17520 0.18728 -0.09091 -0.13982 0.14573 146 4XX 0.02024 0.00905 -0.06587 0.02093 -0.03559 147 4YY 0.08964 0.17758 0.00811 0.08599 0.05386 148 4ZZ -0.07275 -0.00071 -0.09450 -0.03986 0.08662 149 4XY 0.25607 -0.04670 0.05362 -0.07919 -0.16882 150 4XZ 0.08379 -0.17527 0.03989 -0.09791 0.10860 151 4YZ 0.06875 -0.01656 0.04469 -0.16672 0.14161 152 18 C 1S 0.00106 0.00133 0.01896 0.01335 -0.00755 153 2S 0.28244 -0.11243 -0.29300 -0.03879 -0.18295 154 2PX 0.10845 0.05657 -0.18655 -0.06266 -0.01932 155 2PY -0.01496 0.06364 -0.02641 -0.03881 0.05943 156 2PZ 0.04220 -0.01727 -0.10345 -0.03055 -0.00699 157 3S -0.41086 0.30630 -0.32763 -0.27963 0.28942 158 3PX -0.47149 0.09876 0.56348 0.00178 0.15215 159 3PY 0.23168 -0.07709 0.01751 0.06395 -0.08686 160 3PZ 0.19366 0.08677 -0.35616 -0.03989 0.13888 161 4XX -0.00071 -0.11594 -0.02776 0.07227 0.02099 162 4YY 0.04551 0.12644 -0.08883 0.02532 0.04512 163 4ZZ -0.07354 -0.01336 0.14727 -0.06818 -0.07472 164 4XY 0.10713 0.05061 -0.12075 0.09209 0.00908 165 4XZ -0.13500 0.10715 0.22061 0.12373 0.09148 166 4YZ -0.04318 -0.10115 0.21915 0.13609 0.02479 167 19 H 1S -0.07573 0.12309 0.18223 0.04415 0.00681 168 2S -0.14393 -0.06852 0.17506 0.03414 0.00173 169 20 H 1S 0.07755 -0.02709 -0.01663 0.12864 0.04135 170 2S 0.10548 -0.02508 -0.16162 -0.00668 0.01882 171 21 C 1S -0.00112 0.00149 -0.01912 0.01299 -0.00751 172 2S -0.28227 -0.11500 0.29392 -0.03382 -0.18161 173 2PX -0.10859 0.05501 0.18818 -0.05940 -0.01891 174 2PY -0.01487 -0.06354 -0.02702 0.03830 -0.05959 175 2PZ -0.04202 -0.01809 0.10378 -0.02871 -0.00687 176 3S 0.41160 0.30430 0.33226 -0.27251 0.28548 177 3PX 0.47161 0.10368 -0.56374 -0.00762 0.14885 178 3PY 0.23127 0.07747 0.01905 -0.06371 0.08639 179 3PZ -0.19407 0.08421 0.35631 -0.03359 0.13987 180 4XX 0.00144 -0.11590 0.02503 0.07284 0.02114 181 4YY -0.04643 0.12588 0.08984 0.02649 0.04508 182 4ZZ 0.07373 -0.01253 -0.14602 -0.07047 -0.07487 183 4XY 0.10774 -0.04923 -0.11984 -0.09406 -0.00878 184 4XZ 0.13497 0.10930 -0.22327 0.11980 0.09066 185 4YZ -0.04277 0.09924 0.22180 -0.13227 -0.02435 186 22 H 1S -0.07775 -0.02722 0.01377 0.12870 0.04179 187 2S -0.10545 -0.02606 0.16134 -0.00393 0.01959 188 23 H 1S 0.07524 0.12455 -0.18213 0.04099 0.00615 189 2S 0.14416 -0.06699 -0.17610 0.03102 0.00116 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09882 2.11357 2.18126 2.18375 1 1 C 1S 0.02664 0.00180 0.00622 0.01273 -0.00495 2 2S 0.34099 0.26961 0.33558 0.21911 -0.22238 3 2PX -0.00525 -0.02686 -0.01682 -0.00035 -0.01296 4 2PY -0.08380 -0.04563 -0.14037 -0.00427 0.03790 5 2PZ -0.04575 -0.14330 -0.03961 -0.06444 0.03888 6 3S -0.87471 -0.87047 -0.15114 -0.61082 -0.05763 7 3PX 0.17109 0.03646 -0.03104 0.03819 -0.03023 8 3PY 0.02575 0.07523 0.18875 0.36979 -0.15519 9 3PZ 0.54392 0.35118 0.12257 0.18444 -0.16068 10 4XX 0.23735 0.08233 0.23631 0.01581 -0.00650 11 4YY -0.02826 0.10387 -0.29297 0.02055 0.03585 12 4ZZ -0.17686 -0.13721 0.10092 -0.02557 -0.01719 13 4XY -0.00493 -0.06107 -0.03367 -0.08727 -0.07862 14 4XZ -0.20629 -0.23066 0.11682 -0.01728 -0.08808 15 4YZ 0.11645 0.04023 0.09953 0.01734 -0.15256 16 2 C 1S -0.01134 -0.02592 0.00398 0.01002 -0.00942 17 2S -0.18505 -0.37022 -0.02326 0.03037 -0.20676 18 2PX 0.08753 -0.08576 0.05771 0.05999 -0.05107 19 2PY -0.02362 -0.05582 0.03360 0.01764 0.04163 20 2PZ 0.17764 0.06229 0.09858 0.07785 -0.07923 21 3S 0.92911 1.45023 -0.02779 -0.21373 0.36695 22 3PX -0.21392 0.33221 0.21449 -0.10109 0.12044 23 3PY -0.53104 -0.36822 0.22199 0.00341 -0.18879 24 3PZ 0.11563 -0.31019 -0.10863 -0.15690 0.08548 25 4XX 0.36030 0.22384 -0.07025 0.01414 -0.09708 26 4YY -0.18872 -0.14035 0.13500 -0.02340 0.01598 27 4ZZ -0.09847 -0.00938 -0.08649 0.01614 0.09531 28 4XY 0.17888 -0.11131 -0.08108 0.05986 -0.12904 29 4XZ 0.04783 -0.24331 0.06803 -0.04743 -0.00549 30 4YZ -0.06442 0.28393 0.07544 0.05047 0.06230 31 3 C 1S -0.01108 0.02618 0.00404 -0.00966 -0.00973 32 2S -0.18162 0.37403 -0.02250 -0.02317 -0.20557 33 2PX 0.08860 0.08506 0.05820 -0.05781 -0.05340 34 2PY 0.02319 -0.05574 -0.03405 0.01907 -0.04051 35 2PZ 0.17735 -0.06435 0.09829 -0.07429 -0.08245 36 3S 0.91455 -1.46563 -0.03206 0.20183 0.36829 37 3PX -0.21697 -0.33236 0.21273 0.09690 0.12518 38 3PY 0.52581 -0.37346 -0.22110 -0.00340 0.18416 39 3PZ 0.11684 0.31036 -0.10583 0.15342 0.09040 40 4XX 0.35790 -0.22644 -0.07145 -0.00992 -0.09821 41 4YY -0.18656 0.14199 0.13521 0.02278 0.01754 42 4ZZ -0.09882 0.00979 -0.08599 -0.02008 0.09443 43 4XY -0.17921 -0.11006 0.08028 0.05465 0.13175 44 4XZ 0.04986 0.24311 0.06948 0.04764 -0.00357 45 4YZ 0.06681 0.28352 -0.07344 0.05293 -0.06072 46 4 C 1S 0.02663 -0.00213 0.00625 -0.01248 -0.00550 47 2S 0.33852 -0.27481 0.33417 -0.20920 -0.23151 48 2PX -0.00501 0.02688 -0.01676 0.00088 -0.01294 49 2PY 0.08302 -0.04728 0.14005 -0.00234 -0.03799 50 2PZ -0.04474 0.14388 -0.03858 0.06283 0.04126 51 3S -0.86474 0.88203 -0.15090 0.61072 -0.02567 52 3PX 0.17034 -0.03786 -0.03033 -0.03725 -0.03375 53 3PY -0.02394 0.07584 -0.18938 0.36287 0.17164 54 3PZ 0.54050 -0.35784 0.12221 -0.17725 -0.17123 55 4XX 0.23685 -0.08597 0.23545 -0.01481 -0.00659 56 4YY -0.02935 -0.10183 -0.29389 -0.02270 0.03552 57 4ZZ -0.17555 0.13820 0.10225 0.02633 -0.01699 58 4XY 0.00469 -0.06089 0.03407 -0.09030 0.07460 59 4XZ -0.20352 0.23251 0.11799 0.02099 -0.08725 60 4YZ -0.11689 0.04180 -0.09865 0.01106 0.15316 61 5 H 1S 0.05775 0.15322 -0.10656 0.01758 0.17831 62 2S -0.12377 -0.05340 -0.00380 -0.06408 0.02925 63 6 H 1S 0.05596 -0.15375 -0.10739 -0.02484 0.17772 64 2S -0.12312 0.05468 -0.00381 0.06278 0.03258 65 7 C 1S 0.00589 0.02885 0.00787 -0.02929 0.02888 66 2S 0.01276 0.76533 -0.02081 -0.47365 0.63156 67 2PX -0.09184 -0.11802 0.03393 -0.15933 0.04393 68 2PY 0.00972 0.02231 0.03322 -0.02705 -0.21331 69 2PZ -0.02767 0.09477 -0.00235 -0.19645 0.08212 70 3S -0.26311 -2.89110 -0.17275 1.90891 -0.63200 71 3PX 0.25179 -0.02041 -0.14035 1.00095 -0.23703 72 3PY -0.14232 0.70247 -0.10005 -1.07003 0.42618 73 3PZ 0.13245 -1.03931 -0.05446 1.17770 -0.52184 74 4XX 0.00882 -0.16267 0.00773 0.05853 0.16347 75 4YY 0.01767 -0.00327 0.04620 0.00166 -0.24328 76 4ZZ -0.03157 0.03738 -0.02846 -0.09855 0.08272 77 4XY 0.06356 0.14583 0.05401 -0.18609 0.08051 78 4XZ 0.01825 0.17518 -0.13954 0.42273 -0.14005 79 4YZ 0.10688 -0.08405 -0.02012 0.15950 -0.10584 80 8 H 1S 0.16178 -0.02051 0.03469 0.15751 -0.05991 81 2S 0.11817 -0.14177 0.01657 0.49548 -0.21418 82 9 C 1S 0.00564 -0.02903 0.00767 0.02816 0.03002 83 2S 0.00554 -0.76562 -0.02579 0.44859 0.64943 84 2PX -0.09113 0.11893 0.03427 0.15721 0.05039 85 2PY -0.00963 0.02349 -0.03311 -0.03539 0.21206 86 2PZ -0.02869 -0.09441 -0.00321 0.19295 0.08978 87 3S -0.23534 2.89812 -0.15581 -1.88417 -0.70457 88 3PX 0.25384 0.01886 -0.13924 -0.99116 -0.27684 89 3PY 0.15002 0.69884 0.10456 -1.05232 -0.46748 90 3PZ 0.14350 1.03925 -0.04878 -1.15576 -0.56762 91 4XX 0.01042 0.16430 0.00889 -0.06577 0.16104 92 4YY 0.01743 0.00078 0.04618 0.00821 -0.24307 93 4ZZ -0.03187 -0.03633 -0.02912 0.09572 0.08665 94 4XY -0.06236 0.14682 -0.05290 -0.18287 -0.08748 95 4XZ 0.01717 -0.17508 -0.13900 -0.41665 -0.15759 96 4YZ -0.10759 -0.08396 0.01936 0.15533 0.11202 97 10 H 1S 0.16237 0.01925 0.03461 -0.15520 -0.06607 98 2S 0.12004 0.13969 0.01765 -0.48601 -0.23373 99 11 H 1S 0.11382 -0.05351 -0.14757 -0.02723 0.01423 100 2S 0.16007 0.08785 -0.08689 -0.03834 0.01399 101 12 H 1S 0.11524 0.05365 -0.14778 0.02645 0.01591 102 2S 0.15955 -0.08880 -0.08804 0.03753 0.01655 103 13 O 1S 0.00547 -0.00814 0.00311 0.02004 0.01611 104 2S -0.23262 -0.33014 -0.12576 -0.13728 -0.13353 105 2PX 0.02446 0.08238 -0.09788 0.11908 -0.04459 106 2PY 0.05003 0.03802 0.07311 0.09625 0.11997 107 2PZ 0.01651 -0.01079 -0.01567 0.13676 -0.04290 108 3S 0.33114 1.09812 0.17176 -0.59963 0.02501 109 3PX 0.00188 -0.46000 0.07897 0.11962 -0.23514 110 3PY -0.07878 -0.17699 -0.05990 0.03170 -0.03113 111 3PZ -0.03378 -0.04563 -0.07405 -0.14774 -0.00307 112 4XX 0.09888 -0.04815 0.09312 0.17666 0.19308 113 4YY -0.07707 -0.12022 -0.02491 -0.04072 -0.01897 114 4ZZ -0.07075 0.03056 -0.08779 -0.12768 -0.15353 115 4XY -0.06332 0.01793 -0.07984 -0.13668 0.01465 116 4XZ -0.02006 -0.05359 -0.03844 0.16619 -0.15086 117 4YZ 0.03428 -0.11063 0.03113 0.27144 0.04834 118 14 C 1S 0.01864 -0.00016 0.00406 0.00064 -0.03079 119 2S 0.03149 0.00078 -0.22076 0.00835 -0.43028 120 2PX 0.05176 -0.00088 0.08210 0.00018 -0.00012 121 2PY -0.00029 -0.03416 -0.00009 -0.05469 -0.00116 122 2PZ 0.01723 -0.00042 0.03869 -0.00007 0.00802 123 3S -0.51354 0.00441 0.03375 -0.02261 1.07710 124 3PX -0.07720 0.00239 -0.42115 0.01267 -0.65755 125 3PY 0.00043 0.09432 0.00028 -0.02358 -0.00032 126 3PZ 0.25655 -0.00306 0.06373 0.00883 -0.43034 127 4XX -0.00239 -0.00022 0.11619 -0.00719 0.36741 128 4YY 0.11649 -0.00121 0.18306 -0.00510 0.27665 129 4ZZ -0.11493 0.00142 -0.30128 0.01232 -0.64622 130 4XY -0.00003 0.02026 -0.00005 -0.21566 -0.00460 131 4XZ 0.14187 -0.00231 0.25572 -0.00348 0.20986 132 4YZ -0.00128 -0.23780 -0.00113 0.44904 0.00826 133 15 H 1S 0.22737 -0.00301 0.24588 -0.00034 0.05400 134 2S 0.11548 -0.00150 0.09599 0.00140 -0.06346 135 16 H 1S 0.04589 -0.00017 0.11315 -0.00596 0.31248 136 2S -0.04619 0.00050 -0.02948 0.00044 -0.02117 137 17 O 1S 0.00556 0.00818 0.00317 -0.02070 0.01527 138 2S -0.22925 0.33457 -0.12449 0.14111 -0.12711 139 2PX 0.02395 -0.08137 -0.09777 -0.11752 -0.04933 140 2PY -0.04962 0.03916 -0.07310 0.10051 -0.11557 141 2PZ 0.01686 0.01066 -0.01509 -0.13500 -0.04828 142 3S 0.31948 -1.10715 0.16618 0.60121 0.04789 143 3PX 0.00605 0.45871 0.08096 -0.10994 -0.23922 144 3PY 0.07677 -0.17948 0.05923 0.03149 0.03181 145 3PZ -0.03355 0.04747 -0.07437 0.14742 0.00276 146 4XX 0.09938 0.04643 0.09373 -0.18451 0.18605 147 4YY -0.07604 0.12150 -0.02431 0.04102 -0.01723 148 4ZZ -0.07088 -0.02876 -0.08842 0.13394 -0.14826 149 4XY 0.06348 0.01631 0.07980 -0.13585 -0.02003 150 4XZ -0.01927 0.05429 -0.03785 -0.15977 -0.15777 151 4YZ -0.03565 -0.10981 -0.03226 0.27347 -0.03798 152 18 C 1S 0.02160 0.01294 -0.00920 -0.01414 0.00356 153 2S -0.34186 0.04411 -0.06431 -0.29607 0.12029 154 2PX -0.08366 -0.04422 0.00261 -0.05968 0.01072 155 2PY 0.08862 0.04278 0.01215 0.01086 -0.03233 156 2PZ -0.11484 -0.02473 0.03433 -0.01137 0.00162 157 3S -0.23700 -0.72589 0.21982 0.72659 -0.15074 158 3PX 0.28021 -0.20120 -0.15679 0.30241 -0.01332 159 3PY -0.19361 0.09890 -0.03541 -0.25981 0.08554 160 3PZ -0.14675 -0.12930 0.42309 0.00917 -0.19036 161 4XX -0.08195 -0.03403 0.28291 0.01862 -0.23766 162 4YY 0.25231 -0.07742 -0.02916 -0.03428 -0.02284 163 4ZZ -0.09677 0.12783 -0.28081 0.04857 0.25495 164 4XY 0.27395 -0.19938 -0.16460 -0.08824 0.06465 165 4XZ 0.16577 -0.11283 0.19495 0.06093 -0.09679 166 4YZ -0.15351 0.08846 0.29436 0.08488 -0.05364 167 19 H 1S 0.31288 -0.06390 -0.25238 -0.03361 0.12783 168 2S 0.07964 0.07978 -0.08643 0.07568 0.01887 169 20 H 1S -0.03983 -0.01110 0.38498 -0.04392 -0.18827 170 2S -0.01014 0.01239 0.04916 -0.05414 -0.01583 171 21 C 1S 0.02138 -0.01312 -0.00926 0.01402 0.00404 172 2S -0.34355 -0.04167 -0.06428 0.29083 0.13172 173 2PX -0.08328 0.04501 0.00274 0.05915 0.01334 174 2PY -0.08857 0.04339 -0.01168 0.00958 0.03262 175 2PZ -0.11444 0.02544 0.03431 0.01118 0.00232 176 3S -0.22523 0.72902 0.22138 -0.72055 -0.17465 177 3PX 0.28183 0.20087 -0.15521 -0.30197 -0.02518 178 3PY 0.19677 0.09759 0.03574 -0.25609 -0.09470 179 3PZ -0.14525 0.12868 0.42445 -0.00043 -0.19017 180 4XX -0.08141 0.03330 0.28354 -0.00869 -0.23886 181 4YY 0.25326 0.07587 -0.02925 0.03556 -0.02126 182 4ZZ -0.09832 -0.12615 -0.28154 -0.05946 0.25328 183 4XY -0.27536 -0.19787 0.16312 -0.08561 -0.06749 184 4XZ 0.16740 0.11121 0.19497 -0.05641 -0.09895 185 4YZ 0.15375 0.08854 -0.29383 0.08198 0.05705 186 22 H 1S -0.03989 0.00945 0.38532 0.05230 -0.18678 187 2S -0.01012 -0.01259 0.04959 0.05479 -0.01390 188 23 H 1S 0.31314 0.06296 -0.25181 0.02832 0.12865 189 2S 0.07873 -0.08010 -0.08689 -0.07652 0.01590 151 152 153 154 155 V V V V V Eigenvalues -- 2.23783 2.26189 2.27820 2.27961 2.31628 1 1 C 1S 0.00646 -0.00845 -0.00393 -0.02788 -0.00788 2 2S 0.14757 -0.38939 0.05422 -0.38748 -0.16158 3 2PX 0.02363 0.01816 -0.03701 0.07353 0.01273 4 2PY -0.03866 0.09398 -0.00166 -0.07225 -0.00531 5 2PZ 0.03564 0.09648 -0.04446 0.05665 -0.06055 6 3S -1.49980 0.42548 0.02652 2.98794 1.41793 7 3PX 0.45485 0.09663 -0.01359 -0.60627 0.09623 8 3PY 0.53595 -0.04377 0.08226 -1.03406 -0.66647 9 3PZ 0.43644 -0.26533 0.06678 -1.62137 -0.77891 10 4XX -0.25730 -0.27206 0.05817 -0.14946 -0.08133 11 4YY -0.02088 0.19191 -0.02030 0.07088 0.03704 12 4ZZ 0.20452 0.09398 -0.05083 0.11045 0.12889 13 4XY -0.19428 0.04962 -0.05722 -0.39520 -0.33687 14 4XZ -0.20469 -0.14880 0.11327 0.06800 -0.35748 15 4YZ 0.02528 -0.02085 -0.03464 0.03742 0.18201 16 2 C 1S -0.00549 0.00526 0.00927 0.03406 0.00911 17 2S -0.41033 0.13806 -0.07943 0.39011 0.43250 18 2PX 0.01154 -0.03083 0.00411 0.00375 0.00151 19 2PY 0.10839 0.00047 0.03950 -0.01173 -0.07792 20 2PZ 0.01853 -0.06469 -0.00110 -0.10903 -0.08128 21 3S 1.17736 -0.46177 -0.05691 -2.70810 -1.25921 22 3PX -0.48210 -0.32955 0.08857 0.41666 -0.13429 23 3PY -0.98265 -0.22763 -0.03013 1.54061 0.75013 24 3PZ 0.20259 0.05044 -0.01177 -0.05394 0.20813 25 4XX 0.17370 0.21938 0.03900 -0.35964 -0.08204 26 4YY -0.23223 -0.31137 0.10478 0.07263 0.01510 27 4ZZ 0.10898 0.07217 -0.10359 0.20638 -0.01164 28 4XY 0.24473 0.18445 -0.12442 -0.10379 0.24190 29 4XZ -0.04118 -0.04966 0.06694 0.00076 -0.11228 30 4YZ -0.18035 -0.17562 0.04692 0.05651 0.06927 31 3 C 1S 0.00558 0.00547 0.00997 -0.03394 -0.00914 32 2S 0.41162 0.13962 -0.07080 -0.39149 -0.43298 33 2PX -0.01146 -0.03060 0.00425 -0.00367 -0.00153 34 2PY 0.10832 -0.00068 -0.03893 -0.01219 -0.07780 35 2PZ -0.01844 -0.06487 -0.00301 0.10881 0.08123 36 3S -1.18112 -0.47413 -0.11061 2.70759 1.26024 37 3PX 0.48251 -0.32814 0.09703 -0.41790 0.13403 38 3PY -0.98369 0.22170 -0.00110 1.54280 0.74931 39 3PZ -0.20197 0.05049 -0.01308 0.05277 -0.20956 40 4XX -0.17434 0.21884 0.03214 0.36259 0.08180 41 4YY 0.23216 -0.31152 0.10661 -0.07243 -0.01420 42 4ZZ -0.10848 0.07263 -0.10005 -0.20879 0.01101 43 4XY 0.24358 -0.18329 0.12645 -0.10141 0.24268 44 4XZ 0.04046 -0.05002 0.06652 0.00117 0.11243 45 4YZ -0.18060 0.17626 -0.04866 0.05694 0.06934 46 4 C 1S -0.00647 -0.00852 -0.00443 0.02779 0.00786 47 2S -0.14656 -0.39065 0.04755 0.38623 0.16109 48 2PX -0.02347 0.01858 -0.03574 -0.07405 -0.01285 49 2PY -0.03835 -0.09379 0.00281 -0.07297 -0.00559 50 2PZ -0.03581 0.09680 -0.04388 -0.05668 0.06057 51 3S 1.50093 0.43498 0.08376 -2.98614 -1.41726 52 3PX -0.45507 0.09454 -0.02512 0.60714 -0.09596 53 3PY 0.53401 0.04608 -0.06241 -1.03261 -0.66540 54 3PZ -0.43706 -0.27118 0.03652 1.62281 0.77905 55 4XX 0.25720 -0.27253 0.05569 0.15037 0.08204 56 4YY 0.01983 0.19172 -0.01872 -0.07022 -0.03694 57 4ZZ -0.20341 0.09463 -0.04918 -0.11229 -0.12968 58 4XY -0.19447 -0.04843 0.06469 -0.39371 -0.33599 59 4XZ 0.20465 -0.14838 0.11429 -0.06558 0.35815 60 4YZ 0.02474 0.02040 0.03379 0.03805 0.18251 61 5 H 1S 0.02334 -0.00374 -0.00641 0.13779 0.13568 62 2S -0.16826 0.03311 -0.05447 0.46537 0.18546 63 6 H 1S -0.02421 -0.00332 -0.00382 -0.13768 -0.13547 64 2S 0.16826 0.03457 -0.04576 -0.46623 -0.18530 65 7 C 1S -0.01499 0.00367 0.01792 -0.01582 -0.00400 66 2S -0.27239 0.32136 0.13591 -0.31115 0.15415 67 2PX -0.02214 0.03461 -0.07108 -0.03398 0.05153 68 2PY -0.03708 -0.14712 -0.10667 -0.01202 -0.00864 69 2PZ -0.05506 0.06952 -0.01710 -0.03517 0.07472 70 3S 0.87209 -0.07424 -0.35054 1.37529 -0.27176 71 3PX 0.17295 -0.29520 -0.21283 0.07602 -0.39904 72 3PY -0.18068 0.40865 0.11949 -0.43172 0.34129 73 3PZ 0.28478 -0.24048 -0.05661 0.47028 -0.22046 74 4XX 0.07191 0.00472 -0.28199 0.07612 -0.09111 75 4YY 0.03129 -0.19718 -0.10272 0.01143 0.01290 76 4ZZ -0.09182 0.16833 0.42957 -0.04767 0.04910 77 4XY 0.17030 -0.08380 -0.14016 0.15240 -0.14713 78 4XZ 0.19347 -0.05529 -0.02382 -0.02659 -0.22296 79 4YZ -0.09580 -0.03668 0.00960 -0.13050 0.07101 80 8 H 1S -0.04518 -0.13406 -0.09930 -0.01235 -0.03296 81 2S 0.06085 -0.12966 0.02248 0.07264 -0.17657 82 9 C 1S 0.01489 0.00351 0.01759 0.01619 0.00407 83 2S 0.27072 0.31916 0.12970 0.31526 -0.15395 84 2PX 0.02227 0.03426 -0.07179 0.03280 -0.05174 85 2PY -0.03760 0.14728 0.10682 -0.00947 -0.00852 86 2PZ 0.05498 0.06908 -0.01798 0.03505 -0.07490 87 3S -0.86966 -0.06382 -0.32291 -1.38256 0.27030 88 3PX -0.17268 -0.29341 -0.21061 -0.08068 0.39899 89 3PY -0.17986 -0.40522 -0.11017 -0.43584 0.34143 90 3PZ -0.28301 -0.23650 -0.04684 -0.47223 0.21962 91 4XX -0.07193 0.00494 -0.28045 -0.08125 0.09099 92 4YY -0.03108 -0.19706 -0.10265 -0.01410 -0.01259 93 4ZZ 0.09169 0.16805 0.42864 0.05610 -0.04924 94 4XY 0.17027 0.08288 0.13819 0.15510 -0.14701 95 4XZ -0.19336 -0.05456 -0.02393 0.02617 0.22274 96 4YZ -0.09600 0.03746 -0.00736 -0.13029 0.07115 97 10 H 1S 0.04533 -0.13421 -0.09945 0.00984 0.03298 98 2S -0.06031 -0.12871 0.02429 -0.07255 0.17647 99 11 H 1S -0.20468 0.25659 -0.03293 0.10173 0.07070 100 2S -0.22789 0.13013 0.00592 0.32864 0.13272 101 12 H 1S 0.20462 0.25642 -0.03062 -0.10088 -0.07113 102 2S 0.22793 0.13128 0.01255 -0.32786 -0.13313 103 13 O 1S 0.01238 0.00441 -0.00627 0.00399 -0.01625 104 2S -0.03698 -0.00587 -0.18428 0.11696 0.13098 105 2PX 0.06427 -0.03392 -0.06734 -0.03240 -0.09285 106 2PY 0.05307 0.03862 0.05751 0.02451 -0.06825 107 2PZ 0.02219 -0.04181 -0.02283 0.01141 -0.02140 108 3S -0.28181 -0.04379 0.44175 -0.47087 0.11663 109 3PX 0.01160 -0.09562 -0.00276 0.18715 0.12809 110 3PY -0.01939 -0.01320 -0.15711 0.02951 0.01845 111 3PZ 0.11919 0.05742 -0.09028 0.06368 -0.08320 112 4XX -0.02320 -0.11868 -0.39467 -0.05068 -0.02094 113 4YY 0.06204 -0.00272 -0.03094 0.08201 -0.00975 114 4ZZ -0.02265 0.12653 0.36610 -0.01034 0.00312 115 4XY 0.08474 0.00341 -0.07848 0.07019 -0.08441 116 4XZ 0.15866 0.00892 0.30190 0.16589 -0.12794 117 4YZ -0.12170 -0.04278 -0.14680 -0.05395 0.12216 118 14 C 1S 0.00001 -0.02076 0.00191 -0.00004 0.00001 119 2S 0.00038 -0.16629 -0.25792 -0.00291 -0.00033 120 2PX -0.00005 -0.04619 0.09847 0.00086 0.00019 121 2PY -0.01201 0.00004 0.00006 0.00287 0.00337 122 2PZ -0.00007 0.00938 0.03886 0.00031 0.00008 123 3S -0.00041 0.59079 0.04462 0.00211 -0.00021 124 3PX 0.00054 -0.13827 -0.11266 -0.00169 -0.00026 125 3PY 0.02060 0.00006 0.00029 -0.01961 -0.07512 126 3PZ 0.00036 -0.51465 -0.29703 -0.00336 0.00031 127 4XX -0.00026 0.09841 -0.16310 -0.00115 -0.00019 128 4YY -0.00029 0.13486 0.16115 0.00181 0.00003 129 4ZZ 0.00052 -0.25355 0.02438 -0.00043 0.00027 130 4XY 0.06895 -0.00018 -0.00024 0.02989 -0.01260 131 4XZ -0.00038 0.12459 0.41513 0.00388 0.00027 132 4YZ -0.30618 0.00051 0.00105 -0.18063 0.26783 133 15 H 1S -0.00026 -0.03483 0.21438 0.00182 0.00028 134 2S 0.00005 -0.19405 -0.13988 -0.00144 0.00015 135 16 H 1S -0.00023 0.17708 -0.00101 0.00033 -0.00026 136 2S -0.00010 0.09376 0.15823 0.00139 0.00004 137 17 O 1S -0.01239 0.00449 -0.00620 -0.00408 0.01620 138 2S 0.03789 -0.00552 -0.18205 -0.12032 -0.13138 139 2PX -0.06427 -0.03370 -0.06784 0.03107 0.09278 140 2PY 0.05329 -0.03881 -0.05786 0.02320 -0.06829 141 2PZ -0.02205 -0.04163 -0.02243 -0.01199 0.02140 142 3S 0.27987 -0.04710 0.43256 0.47833 -0.11499 143 3PX -0.01083 -0.09469 0.00083 -0.18783 -0.12823 144 3PY -0.01989 0.01292 0.15630 0.03240 0.01903 145 3PZ -0.11912 0.05802 -0.08957 -0.06514 0.08279 146 4XX 0.02282 -0.11885 -0.39501 0.04334 0.02105 147 4YY -0.06185 -0.00229 -0.02961 -0.08256 0.00980 148 4ZZ 0.02295 0.12657 0.36555 0.01710 -0.00353 149 4XY 0.08475 -0.00371 0.07760 0.07151 -0.08452 150 4XZ -0.15845 0.01000 0.30508 -0.16064 0.12831 151 4YZ -0.12172 0.04308 0.14743 -0.05149 0.12233 152 18 C 1S 0.02869 0.01055 -0.00084 -0.03964 0.00487 153 2S 0.20199 0.03245 -0.03330 -0.26147 -0.17670 154 2PX -0.04021 -0.03775 0.00576 0.06878 0.02009 155 2PY -0.01773 -0.02661 0.00403 -0.02170 0.08014 156 2PZ -0.05562 0.02794 -0.00842 0.06278 0.00301 157 3S -1.56276 -0.13713 0.07226 2.23709 0.71290 158 3PX 0.03495 -0.09502 0.06949 0.37557 0.17356 159 3PY 0.42445 0.04060 0.02748 -0.42831 0.10843 160 3PZ -0.23582 -0.12735 0.00635 0.52995 -0.13394 161 4XX 0.11383 0.39918 -0.11228 -0.26720 0.01939 162 4YY -0.04746 0.01855 -0.00834 0.08584 -0.17165 163 4ZZ -0.08201 -0.38806 0.13264 0.18343 0.23258 164 4XY 0.19792 -0.12482 0.07862 -0.24072 0.15636 165 4XZ 0.18589 -0.08556 0.06105 0.08957 -0.19412 166 4YZ -0.20703 0.02971 -0.03044 0.28702 -0.10436 167 19 H 1S 0.21074 -0.23725 0.09693 -0.07589 -0.00322 168 2S 0.02519 0.05143 0.00462 -0.05032 -0.07169 169 20 H 1S 0.06492 0.21004 -0.07457 -0.05496 -0.27892 170 2S 0.03937 -0.12952 -0.01686 -0.00667 -0.07735 171 21 C 1S -0.02875 0.01034 -0.00166 0.03969 -0.00488 172 2S -0.20253 0.03134 -0.03896 0.26136 0.17724 173 2PX 0.04027 -0.03748 0.00719 -0.06902 -0.02005 174 2PY -0.01789 0.02687 -0.00372 -0.02139 0.08024 175 2PZ 0.05599 0.02821 -0.00721 -0.06302 -0.00315 176 3S 1.56461 -0.12736 0.11857 -2.23749 -0.71356 177 3PX -0.03486 -0.09219 0.07666 -0.37492 -0.17362 178 3PY 0.42488 -0.03887 -0.01826 -0.42986 0.10866 179 3PZ 0.23636 -0.12389 0.01705 -0.53016 0.13358 180 4XX -0.11265 0.39822 -0.11727 0.26700 -0.01981 181 4YY 0.04716 0.01903 -0.00671 -0.08581 0.17112 182 4ZZ 0.08110 -0.38768 0.13611 -0.18290 -0.23178 183 4XY 0.19820 0.12591 -0.07414 -0.24172 0.15636 184 4XZ -0.18532 -0.08519 0.06281 -0.08932 0.19348 185 4YZ -0.20818 -0.03166 0.02571 0.28813 -0.10470 186 22 H 1S -0.06339 0.21027 -0.07607 0.05389 0.27828 187 2S -0.03970 -0.12921 -0.01681 0.00600 0.07756 188 23 H 1S -0.21196 -0.23737 0.09522 0.07694 0.00362 189 2S -0.02525 0.05159 0.00339 0.05082 0.07170 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37239 2.41459 2.44860 2.45989 1 1 C 1S -0.01386 0.00047 -0.02121 0.02177 0.01321 2 2S -0.19087 0.19522 -0.13196 0.14393 0.00413 3 2PX -0.07020 -0.00148 0.01421 -0.00986 0.00449 4 2PY 0.14377 0.04802 -0.14084 0.00525 0.02410 5 2PZ 0.01761 -0.09998 0.10338 -0.01335 0.03340 6 3S 0.37685 -0.42337 0.31441 -0.75747 -0.57098 7 3PX -0.16557 -0.00423 -0.11263 0.10111 0.02924 8 3PY -0.07721 -0.10463 -0.32808 -0.11378 -0.19316 9 3PZ -0.14621 0.45795 -0.21086 0.39362 0.18601 10 4XX -0.03225 0.06892 -0.25920 0.16018 0.10668 11 4YY 0.23264 0.08437 0.17424 0.11121 0.09022 12 4ZZ -0.25325 -0.11786 0.06580 -0.27142 -0.18689 13 4XY -0.18963 -0.00262 0.39752 -0.04956 -0.07032 14 4XZ 0.35908 0.21553 -0.13268 -0.15111 -0.12126 15 4YZ -0.02096 0.24331 -0.27202 -0.06961 -0.05114 16 2 C 1S 0.00681 -0.00114 -0.04132 -0.04621 -0.04070 17 2S 0.03882 -0.08528 -0.23439 -0.11041 -0.13425 18 2PX 0.00211 0.03664 -0.17534 -0.06172 -0.05372 19 2PY -0.02348 -0.01553 0.00069 -0.06443 -0.04962 20 2PZ -0.04326 0.06776 -0.20425 -0.03163 -0.03709 21 3S -0.34091 0.97650 1.35201 1.44177 1.19962 22 3PX 0.18277 -0.13960 -0.40448 -0.23099 -0.07859 23 3PY 0.19910 -0.25283 -0.54514 -0.39736 -0.30885 24 3PZ -0.08024 -0.16972 -0.13643 0.04409 0.04181 25 4XX 0.38395 -0.01929 -0.23051 -0.20348 -0.10563 26 4YY -0.01059 0.27815 -0.03613 0.38123 0.18560 27 4ZZ -0.37451 -0.17868 0.22038 -0.20041 -0.10071 28 4XY -0.31033 0.12045 0.19696 0.27615 0.14353 29 4XZ 0.27688 0.12373 0.06678 0.25962 0.20461 30 4YZ -0.12051 0.24537 0.02922 -0.03968 -0.02778 31 3 C 1S 0.00701 0.00117 0.04140 -0.04644 -0.04091 32 2S 0.04140 0.08511 0.23405 -0.11675 -0.13739 33 2PX 0.00256 -0.03646 0.17545 -0.06184 -0.05392 34 2PY 0.02384 -0.01567 0.00075 0.06306 0.04886 35 2PZ -0.04301 -0.06760 0.20421 -0.03150 -0.03693 36 3S -0.35126 -0.97656 -1.35319 1.45687 1.20661 37 3PX 0.18514 0.14031 0.40531 -0.23106 -0.07843 38 3PY -0.20576 -0.25204 -0.54494 0.40615 0.31261 39 3PZ -0.08000 0.16998 0.13623 0.04502 0.04061 40 4XX 0.38291 0.02041 0.22932 -0.20305 -0.10570 41 4YY -0.00862 -0.27796 0.03632 0.38111 0.18542 42 4ZZ -0.37548 0.17751 -0.21928 -0.19959 -0.10020 43 4XY 0.31152 0.12146 0.19714 -0.27581 -0.14407 44 4XZ 0.27605 -0.12360 -0.06831 0.26030 0.20482 45 4YZ 0.11929 0.24600 0.02799 0.03956 0.02814 46 4 C 1S -0.01389 -0.00046 0.02119 0.02168 0.01322 47 2S -0.19105 -0.19473 0.13275 0.14165 0.00201 48 2PX -0.06997 0.00125 -0.01400 -0.00980 0.00471 49 2PY -0.14415 0.04817 -0.14054 -0.00502 -0.02418 50 2PZ 0.01707 0.09986 -0.10359 -0.01231 0.03418 51 3S 0.38529 0.42306 -0.31375 -0.76038 -0.57056 52 3PX -0.16706 0.00434 0.11324 0.10285 0.02956 53 3PY 0.08043 -0.10559 -0.32872 0.11569 0.19390 54 3PZ -0.14954 -0.45706 0.21107 0.39605 0.18469 55 4XX -0.03183 -0.06878 0.25827 0.15952 0.10650 56 4YY 0.23318 -0.08385 -0.17496 0.11167 0.09003 57 4ZZ -0.25372 0.11705 -0.06407 -0.27103 -0.18607 58 4XY 0.19159 -0.00252 0.39768 0.05019 0.07110 59 4XZ 0.35937 -0.21498 0.13224 -0.15041 -0.12186 60 4YZ 0.01934 0.24312 -0.27166 0.06862 0.05023 61 5 H 1S -0.00747 -0.15599 0.08252 0.16596 0.16407 62 2S 0.03310 0.02824 0.13015 -0.09776 -0.01918 63 6 H 1S -0.00748 0.15569 -0.08287 0.16529 0.16415 64 2S 0.03425 -0.02854 -0.13027 -0.09807 -0.01888 65 7 C 1S 0.00094 -0.00845 0.00472 0.00012 0.01214 66 2S 0.03966 -0.36738 -0.19132 -0.20533 0.12720 67 2PX -0.01668 -0.01830 -0.02788 0.02947 0.03546 68 2PY 0.00409 -0.02371 -0.00941 0.04356 -0.06293 69 2PZ -0.00473 -0.07997 -0.06929 -0.02516 0.00122 70 3S -0.06042 1.19251 0.22200 0.18131 -0.28765 71 3PX 0.05278 0.19494 0.02686 -0.07107 -0.09034 72 3PY -0.00529 -0.59599 -0.14985 -0.02294 0.03911 73 3PZ -0.04725 0.36023 0.08326 0.10790 -0.26325 74 4XX 0.03403 0.12221 0.08449 -0.14921 0.21438 75 4YY 0.02129 0.01847 -0.00067 0.06711 -0.04119 76 4ZZ -0.07677 -0.06577 -0.03486 0.15152 -0.17520 77 4XY 0.03632 0.06420 0.01421 -0.02655 0.02851 78 4XZ -0.00092 0.09728 0.02499 0.08324 -0.13306 79 4YZ -0.02104 0.01506 0.01856 0.00616 -0.03298 80 8 H 1S 0.00807 0.04338 0.02870 -0.08257 0.05761 81 2S -0.01546 0.13944 0.05041 0.05112 -0.09693 82 9 C 1S 0.00090 0.00843 -0.00473 0.00035 0.01217 83 2S 0.03926 0.36719 0.19114 -0.20110 0.13117 84 2PX -0.01670 0.01827 0.02792 0.03002 0.03632 85 2PY -0.00401 -0.02393 -0.00955 -0.04407 0.06332 86 2PZ -0.00459 0.07999 0.06931 -0.02424 0.00211 87 3S -0.05791 -1.19240 -0.22193 0.16319 -0.29443 88 3PX 0.05213 -0.19442 -0.02663 -0.07392 -0.08921 89 3PY 0.00540 -0.59559 -0.14940 0.01576 -0.04008 90 3PZ -0.04698 -0.35939 -0.08301 0.09961 -0.26769 91 4XX 0.03390 -0.12240 -0.08447 -0.14967 0.21474 92 4YY 0.02146 -0.01831 0.00082 0.06668 -0.04055 93 4ZZ -0.07668 0.06581 0.03474 0.15169 -0.17700 94 4XY -0.03667 0.06397 0.01404 0.02642 -0.02639 95 4XZ -0.00147 -0.09689 -0.02482 0.08354 -0.13321 96 4YZ 0.02134 0.01505 0.01865 -0.00549 0.03125 97 10 H 1S 0.00791 -0.04330 -0.02865 -0.08346 0.05842 98 2S -0.01600 -0.13911 -0.05027 0.04880 -0.09770 99 11 H 1S 0.03918 0.18878 0.01154 -0.30282 -0.18055 100 2S -0.08711 -0.06071 -0.08229 0.13159 0.07536 101 12 H 1S 0.04026 -0.18835 -0.01140 -0.30314 -0.18035 102 2S -0.08578 0.06077 0.08218 0.12970 0.07445 103 13 O 1S -0.00186 0.00997 0.00039 -0.00026 -0.00137 104 2S 0.00604 -0.05957 -0.09261 -0.04560 -0.07423 105 2PX -0.00120 0.06189 0.03364 -0.03624 0.04363 106 2PY 0.00535 0.02889 0.01154 0.01820 -0.00026 107 2PZ 0.00471 0.01786 0.01650 0.01281 -0.04412 108 3S 0.01069 -0.20639 0.11718 0.07591 0.24064 109 3PX -0.01113 -0.02367 -0.06048 0.19633 -0.30161 110 3PY -0.00909 0.02858 -0.04070 -0.07125 -0.04120 111 3PZ -0.01476 0.07305 -0.01739 -0.08123 0.13190 112 4XX 0.08104 -0.01586 0.01842 -0.08895 0.09011 113 4YY -0.00852 0.03684 0.02048 -0.00500 0.05436 114 4ZZ -0.08892 0.00539 -0.04703 0.09342 -0.14419 115 4XY 0.02138 0.07582 0.02418 -0.19257 0.25675 116 4XZ -0.04373 0.15691 0.10817 0.00773 0.00297 117 4YZ 0.06604 -0.12417 -0.02272 0.22319 -0.34889 118 14 C 1S -0.00062 0.00001 -0.00001 0.01083 -0.00766 119 2S 0.01182 0.00014 0.00010 -0.07482 -0.05410 120 2PX -0.00220 0.00000 -0.00005 0.07598 -0.00544 121 2PY -0.00003 -0.00349 -0.03749 -0.00009 -0.00016 122 2PZ -0.00922 -0.00006 -0.00003 0.01258 0.00979 123 3S -0.01672 -0.00017 0.00013 -0.27363 0.26628 124 3PX -0.04754 0.00007 0.00001 -0.04689 0.01667 125 3PY 0.00012 0.00974 -0.00781 -0.00031 -0.00015 126 3PZ 0.09350 0.00037 0.00016 0.08559 -0.16222 127 4XX 0.06692 0.00010 -0.00010 0.29387 -0.46662 128 4YY -0.00049 -0.00008 -0.00003 -0.02648 0.07560 129 4ZZ -0.05756 -0.00005 0.00010 -0.24246 0.40606 130 4XY -0.00009 0.08096 0.05167 0.00055 -0.00002 131 4XZ -0.08182 -0.00027 0.00008 -0.31863 0.50156 132 4YZ 0.00019 -0.23652 -0.05634 -0.00064 0.00016 133 15 H 1S -0.02862 -0.00013 0.00005 -0.16035 0.26496 134 2S 0.06635 0.00015 -0.00001 0.15927 -0.19503 135 16 H 1S 0.02419 0.00004 -0.00011 0.21039 -0.31989 136 2S -0.04649 -0.00019 -0.00007 -0.07610 0.17225 137 17 O 1S -0.00189 -0.00996 -0.00039 -0.00032 -0.00141 138 2S 0.00653 0.05968 0.09286 -0.04588 -0.07318 139 2PX -0.00148 -0.06183 -0.03362 -0.03652 0.04342 140 2PY -0.00536 0.02893 0.01158 -0.01811 0.00073 141 2PZ 0.00462 -0.01773 -0.01641 0.01276 -0.04440 142 3S 0.01002 0.20585 -0.11781 0.08062 0.24066 143 3PX -0.01046 0.02388 0.06055 0.19476 -0.30209 144 3PY 0.00920 0.02834 -0.04098 0.07158 0.03998 145 3PZ -0.01453 -0.07316 0.01732 -0.08196 0.13261 146 4XX 0.08063 0.01580 -0.01838 -0.08835 0.09070 147 4YY -0.00832 -0.03686 -0.02053 -0.00575 0.05386 148 4ZZ -0.08879 -0.00530 0.04707 0.09321 -0.14434 149 4XY -0.02165 0.07602 0.02407 0.19288 -0.25638 150 4XZ -0.04358 -0.15704 -0.10818 0.00614 0.00156 151 4YZ -0.06599 -0.12448 -0.02257 -0.22361 0.35004 152 18 C 1S -0.00980 0.04395 0.06534 0.02757 0.01959 153 2S 0.11145 0.18015 0.40566 0.12343 0.14266 154 2PX 0.00146 -0.00910 -0.05070 -0.04261 -0.03754 155 2PY -0.06530 0.06956 0.10565 -0.02612 -0.04195 156 2PZ 0.01184 -0.04658 -0.02779 -0.07763 -0.05027 157 3S 0.08321 -1.42276 -2.42084 -0.74084 -0.58671 158 3PX 0.12366 -0.47653 -0.45714 -0.37507 -0.28525 159 3PY 0.04267 0.52407 0.55056 -0.09077 -0.04177 160 3PZ -0.02921 -0.39754 -0.84811 -0.25791 -0.22560 161 4XX 0.18809 0.02679 -0.01782 0.04579 0.05029 162 4YY -0.19330 -0.18630 -0.25481 0.11297 0.04791 163 4ZZ -0.04006 0.19220 0.30071 -0.14158 -0.10735 164 4XY -0.00177 0.41665 -0.17638 -0.07223 -0.07409 165 4XZ 0.02187 -0.23423 -0.40850 -0.33679 -0.26507 166 4YZ -0.13248 0.15116 -0.11050 -0.03697 -0.03508 167 19 H 1S -0.03994 0.10079 0.04605 -0.08742 -0.07725 168 2S 0.09440 -0.14564 0.05667 -0.04116 -0.01129 169 20 H 1S -0.05958 -0.05083 -0.15293 0.04254 0.02596 170 2S -0.01989 -0.04191 -0.03880 0.00956 0.00241 171 21 C 1S -0.00998 -0.04396 -0.06538 0.02773 0.01971 172 2S 0.10989 -0.18056 -0.40592 0.12573 0.14345 173 2PX 0.00176 0.00909 0.05078 -0.04298 -0.03797 174 2PY 0.06541 0.06963 0.10559 0.02632 0.04181 175 2PZ 0.01197 0.04636 0.02771 -0.07785 -0.05033 176 3S 0.09417 1.42328 2.42162 -0.75366 -0.59332 177 3PX 0.12542 0.47732 0.45764 -0.37649 -0.28704 178 3PY -0.04085 0.52487 0.55197 0.08682 0.03996 179 3PZ -0.02701 0.39651 0.84749 -0.26015 -0.22574 180 4XX 0.18689 -0.02661 0.01770 0.04373 0.05147 181 4YY -0.19253 0.18675 0.25450 0.11374 0.04783 182 4ZZ -0.03954 -0.19275 -0.30032 -0.14080 -0.10848 183 4XY 0.00184 0.41657 -0.17605 0.07050 0.07462 184 4XZ 0.02191 0.23390 0.40907 -0.33630 -0.26539 185 4YZ 0.13127 0.15092 -0.11176 0.03524 0.03268 186 22 H 1S -0.06008 0.05047 0.15299 0.04326 0.02792 187 2S -0.02006 0.04195 0.03881 0.00944 0.00207 188 23 H 1S -0.03997 -0.10036 -0.04573 -0.08561 -0.07831 189 2S 0.09397 0.14578 -0.05684 -0.04087 -0.01057 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48234 2.51089 2.55044 2.59078 1 1 C 1S 0.00589 -0.01132 -0.03351 0.00076 0.00614 2 2S 0.26038 -0.07301 -0.50503 -0.00706 -0.26854 3 2PX -0.02314 -0.02234 0.01183 0.00400 -0.01088 4 2PY 0.00790 -0.03018 -0.09929 0.01666 -0.04627 5 2PZ -0.08639 0.00366 0.19661 -0.02267 0.13494 6 3S -0.18314 0.25133 -0.15754 0.34835 0.00010 7 3PX -0.04578 0.14537 0.34520 -0.04151 0.09587 8 3PY -0.07647 0.15912 -0.42968 0.09057 -0.02895 9 3PZ 0.23384 -0.03423 0.35243 -0.25932 0.00298 10 4XX 0.09174 -0.09132 -0.25575 0.02124 0.06744 11 4YY 0.00057 0.04009 0.15272 -0.02355 0.00999 12 4ZZ -0.15054 0.04529 0.15413 0.01767 0.00437 13 4XY 0.06432 0.00821 -0.02048 0.01087 0.00545 14 4XZ 0.02419 0.05564 0.14222 -0.05773 -0.03986 15 4YZ -0.08447 -0.01253 0.04075 0.05330 0.09447 16 2 C 1S 0.02529 0.01466 -0.05090 0.00065 -0.01782 17 2S 0.37473 0.05242 -1.36028 0.30838 -0.07600 18 2PX 0.05388 -0.00865 -0.04915 -0.04023 -0.01664 19 2PY -0.08949 0.03675 0.26515 -0.08155 -0.01875 20 2PZ -0.00624 -0.03263 -0.05710 -0.01856 0.04311 21 3S -0.92830 -0.28907 3.36465 -0.33346 0.42243 22 3PX 0.05886 -0.22976 -0.14484 -0.10544 0.00005 23 3PY 0.57420 -0.21222 -1.97398 0.27929 -0.25831 24 3PZ 0.38397 -0.01480 0.07981 -0.27465 -0.01276 25 4XX 0.05175 -0.00686 0.02722 -0.05674 -0.01805 26 4YY -0.01586 0.01940 0.02989 0.02582 -0.16669 27 4ZZ -0.06286 -0.00033 0.22434 -0.06612 0.19171 28 4XY -0.15060 0.02467 -0.04453 0.11437 -0.04478 29 4XZ -0.03792 0.03432 0.07177 0.01817 0.11930 30 4YZ 0.02561 0.00003 0.02024 0.01548 -0.05917 31 3 C 1S -0.02512 -0.01458 0.05069 -0.00056 -0.01791 32 2S -0.37469 -0.05149 1.35992 -0.30791 -0.07883 33 2PX -0.05351 0.00890 0.04841 0.04034 -0.01671 34 2PY -0.08981 0.03677 0.26555 -0.08175 0.01811 35 2PZ 0.00649 0.03277 0.05673 0.01831 0.04294 36 3S 0.92412 0.28544 -3.35773 0.33019 0.42907 37 3PX -0.05917 0.22976 0.14414 0.10542 -0.00067 38 3PY 0.57229 -0.21284 -1.97142 0.27926 0.26301 39 3PZ -0.38553 0.01478 -0.07867 0.27461 -0.01273 40 4XX -0.05069 0.00711 -0.02846 0.05665 -0.01809 41 4YY 0.01491 -0.02014 -0.02770 -0.02521 -0.16634 42 4ZZ 0.06301 0.00066 -0.22532 0.06556 0.19202 43 4XY -0.14987 0.02488 -0.04620 0.11430 0.04514 44 4XZ 0.03745 -0.03486 -0.07003 -0.01907 0.11953 45 4YZ 0.02550 0.00020 0.01981 0.01524 0.05981 46 4 C 1S -0.00595 0.01129 0.03361 -0.00081 0.00612 47 2S -0.26022 0.07276 0.50581 0.00722 -0.27007 48 2PX 0.02305 0.02237 -0.01197 -0.00404 -0.01094 49 2PY 0.00811 -0.03011 -0.09946 0.01637 0.04631 50 2PZ 0.08616 -0.00361 -0.19666 0.02220 0.13539 51 3S 0.18585 -0.24947 0.15462 -0.34727 -0.00101 52 3PX 0.04557 -0.14547 -0.34356 0.04124 0.09706 53 3PY -0.07775 0.15851 -0.43032 0.09069 0.02895 54 3PZ -0.23456 0.03356 -0.35000 0.25870 0.00356 55 4XX -0.09219 0.09097 0.25644 -0.02164 0.06744 56 4YY -0.00100 -0.04019 -0.15223 0.02374 0.00954 57 4ZZ 0.15138 -0.04485 -0.15531 -0.01747 0.00508 58 4XY 0.06402 0.00805 -0.01988 0.01089 -0.00486 59 4XZ -0.02332 -0.05548 -0.14327 0.05765 -0.03960 60 4YZ -0.08442 -0.01292 0.04084 0.05378 -0.09443 61 5 H 1S 0.04713 -0.08472 -0.14911 -0.00687 -0.03560 62 2S -0.05829 -0.05777 -0.00422 0.04981 -0.00671 63 6 H 1S -0.04785 0.08422 0.14977 0.00694 -0.03579 64 2S 0.05836 0.05777 0.00342 -0.04978 -0.00699 65 7 C 1S -0.00213 0.01728 0.04821 0.00496 0.03518 66 2S -0.31575 -0.27756 0.86384 -0.23735 0.02391 67 2PX -0.08233 -0.05414 0.10792 0.02440 -0.21316 68 2PY 0.05008 0.15677 0.11605 0.15380 -0.14434 69 2PZ -0.07618 -0.03814 0.18647 0.02769 -0.07922 70 3S 0.49820 -0.67549 -3.60395 -0.15564 -0.72163 71 3PX -0.00130 -0.79769 -0.36892 -0.77049 -0.38341 72 3PY 0.06830 0.67831 1.45791 0.33688 0.20652 73 3PZ 0.48567 -0.09326 -1.56824 -0.42331 -0.54637 74 4XX 0.04051 -0.38396 -0.05027 0.24764 -0.08902 75 4YY -0.08120 -0.23528 -0.13699 -0.23376 0.09019 76 4ZZ 0.10246 0.66169 0.03963 0.00350 0.04251 77 4XY 0.24083 0.17477 -0.00374 0.43044 0.04997 78 4XZ -0.05337 0.05153 0.12974 -0.07111 -0.38318 79 4YZ -0.27235 0.03712 -0.05410 -0.38522 0.02206 80 8 H 1S -0.06771 -0.22019 -0.12494 -0.21398 0.04157 81 2S 0.04582 -0.13821 -0.45800 -0.20358 -0.21018 82 9 C 1S 0.00207 -0.01728 -0.04818 -0.00497 0.03529 83 2S 0.31582 0.27674 -0.86608 0.23674 0.02588 84 2PX 0.08215 0.05380 -0.10811 -0.02427 -0.21257 85 2PY 0.04979 0.15671 0.11572 0.15354 0.14373 86 2PZ 0.07618 0.03785 -0.18689 -0.02771 -0.07853 87 3S -0.49762 0.67584 3.60496 0.15649 -0.72895 88 3PX 0.00245 0.79788 0.36773 0.77030 -0.38463 89 3PY 0.06841 0.67866 1.45894 0.33692 -0.21053 90 3PZ -0.48418 0.09342 1.56756 0.42309 -0.54961 91 4XX -0.04168 0.38366 0.04982 -0.24757 -0.08922 92 4YY 0.08091 0.23545 0.13778 0.23372 0.08926 93 4ZZ -0.10125 -0.66140 -0.03920 -0.00337 0.04324 94 4XY 0.24106 0.17492 -0.00383 0.43036 -0.05007 95 4XZ 0.05420 -0.05180 -0.13057 0.07087 -0.38257 96 4YZ -0.27276 0.03642 -0.05443 -0.38563 -0.02213 97 10 H 1S 0.06757 0.22043 0.12495 0.21411 0.04106 98 2S -0.04502 0.13829 0.45771 0.20310 -0.21143 99 11 H 1S -0.03230 -0.07578 -0.08077 0.04840 0.08566 100 2S 0.14708 -0.08499 -0.41513 0.09961 0.05728 101 12 H 1S 0.03299 0.07641 0.07916 -0.04844 0.08544 102 2S -0.14755 0.08494 0.41633 -0.09927 0.05618 103 13 O 1S 0.00434 -0.00647 -0.00313 0.00865 -0.05994 104 2S -0.05213 -0.12636 -0.01405 -0.09587 -0.88839 105 2PX 0.00535 -0.01813 -0.02188 0.00398 -0.02157 106 2PY 0.04879 0.04547 -0.02102 0.04005 0.08843 107 2PZ 0.00597 0.07370 -0.00271 0.02449 -0.01897 108 3S -0.14389 0.46441 0.69467 0.28319 2.91929 109 3PX 0.07823 0.06045 -0.31734 -0.14787 -0.12631 110 3PY -0.11222 -0.20632 0.01191 -0.04850 -1.23011 111 3PZ -0.02349 -0.34463 -0.10278 -0.12673 -0.15593 112 4XX 0.08659 -0.43083 0.12605 0.24996 -0.20933 113 4YY 0.04314 0.03480 -0.15290 -0.01652 0.38920 114 4ZZ -0.11085 0.32990 -0.01681 -0.21031 -0.45755 115 4XY 0.01557 0.01512 -0.06829 0.04708 -0.07630 116 4XZ 0.03094 0.14816 -0.32913 -0.17610 0.29759 117 4YZ 0.16278 0.30321 0.06342 0.16888 0.11661 118 14 C 1S -0.00001 0.00004 0.00011 0.00000 0.06994 119 2S 0.00024 -0.00015 -0.00056 -0.00007 -0.52141 120 2PX -0.00020 0.00022 0.00070 0.00000 0.55424 121 2PY -0.03670 0.03958 0.07815 0.03370 -0.00040 122 2PZ -0.00010 0.00007 0.00033 0.00006 0.23196 123 3S 0.00022 -0.00118 -0.00286 0.00002 -2.02855 124 3PX -0.00038 0.00013 0.00078 -0.00005 0.79005 125 3PY -0.01468 0.01464 0.18195 0.15529 -0.00016 126 3PZ 0.00030 0.00019 0.00030 -0.00001 0.12683 127 4XX 0.00138 0.00072 0.00015 0.00010 -0.23319 128 4YY 0.00000 -0.00031 -0.00006 0.00019 0.04855 129 4ZZ -0.00143 -0.00028 0.00014 -0.00025 0.36103 130 4XY -0.08025 -0.03111 -0.23869 -0.26941 0.00021 131 4XZ -0.00118 -0.00071 -0.00100 -0.00028 -0.43938 132 4YZ 0.14742 0.03207 0.17247 0.22918 -0.00006 133 15 H 1S -0.00067 -0.00041 -0.00024 -0.00006 -0.05122 134 2S 0.00044 0.00037 0.00038 0.00005 0.09243 135 16 H 1S 0.00095 0.00040 0.00034 0.00016 0.09858 136 2S -0.00056 -0.00006 0.00016 -0.00005 0.16895 137 17 O 1S -0.00427 0.00643 0.00299 -0.00866 -0.05990 138 2S 0.05294 0.12592 0.01221 0.09591 -0.88760 139 2PX -0.00556 0.01805 0.02169 -0.00409 -0.02165 140 2PY 0.04877 0.04541 -0.02120 0.03998 -0.08838 141 2PZ -0.00579 -0.07355 0.00277 -0.02446 -0.01888 142 3S 0.14078 -0.46314 -0.68864 -0.28336 2.91838 143 3PX -0.07690 -0.05955 0.31809 0.14810 -0.12698 144 3PY -0.11321 -0.20568 0.01442 -0.04835 1.22911 145 3PZ 0.02289 0.34415 0.10197 0.12650 -0.15629 146 4XX -0.08698 0.43075 -0.12665 -0.25016 -0.20937 147 4YY -0.04361 -0.03491 0.15373 0.01691 0.38857 148 4ZZ 0.11201 -0.32997 0.01584 0.21004 -0.45694 149 4XY 0.01674 0.01605 -0.06728 0.04714 0.07618 150 4XZ -0.03113 -0.14784 0.32982 0.17603 0.29643 151 4YZ 0.16099 0.30232 0.06242 0.16855 -0.11685 152 18 C 1S -0.03945 0.01910 0.05945 0.02278 0.01106 153 2S -0.22587 0.12083 0.62908 0.30947 0.06164 154 2PX 0.03936 0.02026 -0.08257 0.08459 -0.02787 155 2PY -0.04859 0.02442 -0.01880 0.03713 -0.04645 156 2PZ 0.01635 -0.00560 -0.04578 -0.00681 -0.02307 157 3S 1.61840 -0.65075 -3.58982 -0.85219 -0.27009 158 3PX 0.67967 -0.25584 -0.36230 -0.79595 -0.14009 159 3PY -0.41740 0.33113 0.95241 0.26383 0.01533 160 3PZ 0.00655 -0.00514 -0.91063 0.27066 -0.08317 161 4XX -0.49467 0.11726 -0.24223 0.31467 -0.01614 162 4YY 0.14863 -0.08612 0.00021 -0.11090 -0.01287 163 4ZZ 0.33232 -0.01944 0.14353 -0.26097 0.04164 164 4XY 0.18580 0.02851 0.21167 -0.05959 -0.06290 165 4XZ 0.11255 -0.01603 0.01986 -0.13450 -0.05709 166 4YZ -0.37709 0.05302 0.18160 0.13066 -0.01953 167 19 H 1S 0.33664 -0.05012 0.39280 -0.27331 -0.02177 168 2S -0.01495 -0.07687 0.07882 -0.18940 -0.00044 169 20 H 1S -0.45631 0.09767 0.08281 0.31367 0.00639 170 2S 0.06306 -0.04398 -0.06280 0.05497 -0.01008 171 21 C 1S 0.03939 -0.01916 -0.05928 -0.02282 0.01125 172 2S 0.22502 -0.12134 -0.62804 -0.30990 0.06319 173 2PX -0.03928 -0.02025 0.08226 -0.08451 -0.02808 174 2PY -0.04889 0.02429 -0.01840 0.03691 0.04620 175 2PZ -0.01612 0.00573 0.04537 0.00694 -0.02322 176 3S -1.61653 0.65240 3.58457 0.85392 -0.27953 177 3PX -0.67824 0.25679 0.36004 0.79646 -0.14100 178 3PY -0.41736 0.33119 0.95456 0.26339 -0.01866 179 3PZ -0.00453 0.00484 0.90705 -0.27126 -0.08474 180 4XX 0.49404 -0.11718 0.24247 -0.31439 -0.01625 181 4YY -0.14966 0.08612 0.00097 0.11133 -0.01348 182 4ZZ -0.33049 0.01941 -0.14502 0.26033 0.04221 183 4XY 0.18525 0.02837 0.21247 -0.05976 0.06249 184 4XZ -0.11232 0.01677 -0.02264 0.13539 -0.05710 185 4YZ -0.37760 0.05295 0.18129 0.13100 0.01892 186 22 H 1S 0.45605 -0.09780 -0.08227 -0.31376 0.00668 187 2S -0.06283 0.04383 0.06252 -0.05517 -0.01005 188 23 H 1S -0.33609 0.05027 -0.39346 0.27337 -0.02115 189 2S 0.01508 0.07709 -0.07893 0.18946 -0.00019 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64874 2.67413 2.69191 2.70151 1 1 C 1S 0.03411 -0.09825 -0.01672 -0.02481 0.03181 2 2S 0.01148 -0.30054 -0.03263 0.09095 -0.02858 3 2PX 0.05912 -0.02216 -0.02899 -0.07513 0.00730 4 2PY -0.28026 -0.22308 0.07126 0.04718 0.26002 5 2PZ 0.31095 -0.14286 -0.04406 -0.24017 -0.02440 6 3S -0.97521 5.02833 0.68606 1.01930 -0.62100 7 3PX 0.11751 -0.58099 -0.31133 -0.10500 -0.14320 8 3PY -0.03776 -1.51147 0.19829 0.40588 0.46502 9 3PZ 0.54144 -1.79900 -0.53110 -0.46866 -0.12987 10 4XX 0.27146 -0.60365 -0.01067 -0.11505 0.16652 11 4YY -0.12262 0.52911 -0.12978 -0.21138 -0.48003 12 4ZZ -0.17643 0.09111 0.07378 0.44467 0.32374 13 4XY 0.06405 0.11736 -0.26680 -0.07422 0.30711 14 4XZ 0.01231 0.27532 0.31370 0.26459 -0.09552 15 4YZ 0.38510 0.21182 -0.23999 -0.16868 0.00836 16 2 C 1S -0.05414 0.05199 0.02380 0.00070 0.03839 17 2S 0.04577 0.62930 0.08549 -0.04842 0.13384 18 2PX 0.00937 -0.04055 -0.03487 -0.13805 0.04845 19 2PY -0.15267 -0.03800 0.05974 0.07884 0.04828 20 2PZ 0.18928 -0.17899 -0.15374 -0.29797 0.10049 21 3S 1.38332 -3.38641 -1.14189 -0.30407 -0.96814 22 3PX -0.05264 0.08624 0.27301 -0.47303 0.25783 23 3PY -0.60128 1.77769 0.46263 0.09485 0.30446 24 3PZ 0.30108 -0.49127 -0.16195 -0.94157 0.14653 25 4XX -0.18410 0.23238 0.18016 0.30570 -0.17213 26 4YY -0.40620 -0.20114 -0.07095 -0.24743 0.04786 27 4ZZ 0.51792 -0.11954 -0.19287 -0.12392 0.13601 28 4XY -0.06429 -0.01221 -0.20298 0.24764 -0.02784 29 4XZ 0.49708 -0.14875 0.13718 0.23600 -0.36017 30 4YZ -0.21592 0.23658 0.02217 0.64367 -0.00372 31 3 C 1S -0.05411 -0.05189 -0.02397 0.00086 -0.03841 32 2S 0.04546 -0.62883 -0.08539 -0.04781 -0.13379 33 2PX 0.00921 0.04064 0.03427 -0.13817 -0.04859 34 2PY 0.15265 -0.03788 0.06001 -0.07954 0.04810 35 2PZ 0.18894 0.17883 0.15284 -0.29850 -0.10072 36 3S 1.38309 3.38293 1.14428 -0.31025 0.96845 37 3PX -0.05238 -0.08753 -0.27603 -0.47186 -0.25890 38 3PY 0.60179 1.77628 0.46373 -0.09874 0.30473 39 3PZ 0.30086 0.48963 0.15860 -0.94231 -0.14669 40 4XX -0.18355 -0.23206 -0.17918 0.30701 0.17268 41 4YY -0.40588 0.20157 0.06794 -0.24913 -0.04813 42 4ZZ 0.51692 0.11878 0.19425 -0.12387 -0.13633 43 4XY 0.06575 -0.01242 -0.20443 -0.24608 -0.02765 44 4XZ 0.49789 0.14796 -0.13435 0.23703 0.36052 45 4YZ 0.21755 0.23647 0.02000 -0.64352 -0.00372 46 4 C 1S 0.03418 0.09820 0.01672 -0.02488 -0.03181 47 2S 0.01213 0.30062 0.03263 0.09100 0.02881 48 2PX 0.05875 0.02239 0.02883 -0.07520 -0.00759 49 2PY 0.28018 -0.22319 0.07199 -0.04807 0.26005 50 2PZ 0.31063 0.14277 0.04401 -0.24048 0.02400 51 3S -0.97946 -5.02671 -0.68426 1.02215 0.62086 52 3PX 0.11709 0.58202 0.31098 -0.10634 0.14285 53 3PY 0.03596 -1.50917 0.19756 -0.40773 0.46500 54 3PZ 0.54228 1.79947 0.53006 -0.47089 0.12957 55 4XX 0.27236 0.60313 0.01142 -0.11524 -0.16708 56 4YY -0.12422 -0.52856 0.12757 -0.21198 0.48047 57 4ZZ -0.17602 -0.09120 -0.07167 0.44506 -0.32356 58 4XY -0.06225 0.11844 -0.26714 0.07527 0.30645 59 4XZ 0.01384 -0.27541 -0.31204 0.26575 0.09533 60 4YZ -0.38436 0.21234 -0.24096 0.17079 0.00765 61 5 H 1S -0.10233 -0.23668 0.04184 -0.12057 -0.05007 62 2S -0.06354 0.54353 0.05499 0.11260 0.04442 63 6 H 1S -0.10200 0.23668 -0.04271 -0.12048 0.04999 64 2S -0.06403 -0.54324 -0.05449 0.11296 -0.04446 65 7 C 1S -0.00052 -0.02803 -0.03239 -0.00354 -0.03664 66 2S -0.09752 -0.06954 0.02596 0.00400 -0.13766 67 2PX 0.07314 -0.06508 0.05232 0.04950 -0.04098 68 2PY 0.01581 -0.16761 -0.13818 0.02852 -0.24570 69 2PZ -0.02367 -0.00981 0.04924 0.03994 -0.03644 70 3S 0.17487 0.88842 1.13279 0.11044 1.35643 71 3PX 0.05838 -0.31573 0.02494 0.06578 -0.21503 72 3PY -0.01064 -0.39854 -0.47794 0.00773 -0.74041 73 3PZ 0.13984 -0.01758 0.06107 0.04064 0.13395 74 4XX 0.00162 -0.15808 -0.14298 0.01852 -0.28345 75 4YY 0.00438 0.30340 0.26162 -0.00801 0.47778 76 4ZZ 0.04372 -0.14349 -0.14203 0.01186 -0.14477 77 4XY -0.04958 -0.00773 0.01448 0.04372 0.04217 78 4XZ 0.12482 -0.13179 0.07376 0.05724 -0.03469 79 4YZ -0.03498 -0.07121 -0.13451 0.03471 -0.16985 80 8 H 1S -0.07148 -0.06454 -0.11116 0.00720 -0.13257 81 2S 0.09397 -0.03076 0.02666 -0.02292 0.14482 82 9 C 1S -0.00062 0.02800 0.03237 -0.00378 0.03662 83 2S -0.09783 0.06948 -0.02633 0.00378 0.13738 84 2PX 0.07301 0.06516 -0.05209 0.04994 0.04117 85 2PY -0.01496 -0.16763 -0.13832 -0.02772 -0.24582 86 2PZ -0.02391 0.00983 -0.04911 0.04024 0.03668 87 3S 0.17875 -0.88771 -1.13185 0.12005 -1.35549 88 3PX 0.05896 0.31593 -0.02472 0.06665 0.21483 89 3PY 0.01287 -0.39871 -0.47811 -0.00330 -0.74082 90 3PZ 0.14084 0.01838 -0.06027 0.04218 -0.13340 91 4XX 0.00058 0.15803 0.14292 0.01784 0.28345 92 4YY 0.00594 -0.30360 -0.26168 -0.00651 -0.47785 93 4ZZ 0.04328 0.14359 0.14235 0.01097 0.14492 94 4XY 0.05009 -0.00753 0.01434 -0.04393 0.04204 95 4XZ 0.12475 0.13205 -0.07337 0.05794 0.03479 96 4YZ 0.03508 -0.07082 -0.13427 -0.03376 -0.16948 97 10 H 1S -0.07161 0.06433 0.11093 0.00656 0.13236 98 2S 0.09454 0.03100 -0.02653 -0.02216 -0.14495 99 11 H 1S 0.21220 -0.07816 -0.05382 0.12668 0.01009 100 2S 0.01082 0.32922 0.18006 -0.07101 0.05778 101 12 H 1S 0.21204 0.07820 0.05523 0.12647 -0.00987 102 2S 0.01103 -0.32978 -0.18046 -0.07008 -0.05765 103 13 O 1S 0.01347 -0.02871 -0.00074 0.00857 -0.01839 104 2S 0.22272 -0.11990 0.13264 0.02214 -0.17856 105 2PX 0.00291 -0.04679 -0.03845 0.01598 -0.03127 106 2PY -0.02109 -0.02681 -0.01908 -0.00292 -0.01291 107 2PZ -0.00235 0.00462 -0.01578 0.00285 -0.01095 108 3S -0.73569 0.60752 -0.29475 -0.16116 0.55984 109 3PX 0.03747 0.14300 0.14041 0.05206 0.18033 110 3PY 0.31354 -0.20976 0.11321 0.03513 -0.24499 111 3PZ 0.03268 -0.08074 0.06917 0.06875 -0.02510 112 4XX 0.07734 -0.03754 -0.00153 -0.03445 -0.04865 113 4YY -0.15868 0.09888 -0.00937 0.07964 0.15081 114 4ZZ 0.14251 -0.17429 0.00754 -0.00117 -0.11914 115 4XY 0.00343 -0.10309 -0.03287 -0.04729 -0.12659 116 4XZ -0.02824 0.10524 -0.07241 -0.08285 0.09617 117 4YZ -0.02015 0.05597 0.00448 -0.02039 0.04125 118 14 C 1S -0.01815 -0.00006 0.00000 0.00097 -0.00003 119 2S 0.09368 -0.00012 0.00010 0.00620 -0.00008 120 2PX -0.13578 -0.00016 -0.00009 0.00720 -0.00001 121 2PY 0.00029 -0.20441 0.03165 -0.00019 -0.25251 122 2PZ -0.06351 -0.00009 -0.00002 0.00815 0.00005 123 3S 0.55724 0.00162 0.00027 0.01172 0.00054 124 3PX -0.27133 -0.00088 -0.00002 0.05002 -0.00006 125 3PY 0.00035 -0.27744 -0.03402 0.00005 -0.31167 126 3PZ -0.05909 0.00021 -0.00008 -0.00061 -0.00010 127 4XX 0.13473 0.00024 0.00005 -0.04552 -0.00015 128 4YY -0.07091 0.00006 0.00001 0.02719 0.00037 129 4ZZ -0.08714 -0.00034 -0.00012 -0.00994 -0.00032 130 4XY -0.00036 0.24094 -0.02567 0.00013 0.30111 131 4XZ 0.13245 0.00014 -0.00003 -0.02871 -0.00013 132 4YZ -0.00006 0.18628 0.04128 -0.00009 0.17888 133 15 H 1S -0.00397 0.00000 -0.00003 0.00059 -0.00003 134 2S 0.00095 0.00016 -0.00006 -0.03053 -0.00009 135 16 H 1S -0.02428 -0.00009 0.00005 0.00773 0.00013 136 2S -0.03197 -0.00022 -0.00005 -0.01804 -0.00009 137 17 O 1S 0.01341 0.02875 0.00081 0.00860 0.01844 138 2S 0.22249 0.12112 -0.13238 0.02319 0.17895 139 2PX 0.00276 0.04674 0.03854 0.01583 0.03129 140 2PY 0.02116 -0.02669 -0.01904 0.00309 -0.01285 141 2PZ -0.00247 -0.00456 0.01573 0.00275 0.01090 142 3S -0.73485 -0.61110 0.29318 -0.16432 -0.56125 143 3PX 0.03819 -0.14266 -0.14023 0.05303 -0.18012 144 3PY -0.31298 -0.21111 0.11270 -0.03638 -0.24535 145 3PZ 0.03285 0.08049 -0.06880 0.06940 0.02540 146 4XX 0.07692 0.03786 0.00159 -0.03437 0.04854 147 4YY -0.15828 -0.09943 0.00946 0.07951 -0.15061 148 4ZZ 0.14245 0.17476 -0.00729 -0.00098 0.11942 149 4XY -0.00309 -0.10308 -0.03271 0.04754 -0.12663 150 4XZ -0.02768 -0.10522 0.07210 -0.08347 -0.09651 151 4YZ 0.02021 0.05589 0.00450 0.02041 0.04119 152 18 C 1S 0.02385 -0.03329 0.04130 0.03986 -0.00892 153 2S -0.03205 -0.11064 -0.09458 -0.08816 0.10486 154 2PX -0.09872 0.07564 0.02176 -0.13932 0.11294 155 2PY -0.10531 -0.03615 0.20013 -0.05981 0.08078 156 2PZ -0.10323 0.06915 0.00054 -0.13520 0.07833 157 3S -0.42190 1.90219 -0.34042 -0.74313 0.19064 158 3PX -0.21748 0.22284 0.09115 -0.26657 0.00189 159 3PY 0.00991 -0.55243 0.58790 -0.23591 0.51721 160 3PZ -0.14190 0.36642 0.32463 -0.26623 0.41802 161 4XX -0.03609 0.00313 0.40760 -0.05060 0.02392 162 4YY -0.03313 0.12008 -0.64050 0.13879 -0.21753 163 4ZZ 0.13961 -0.16673 0.38204 -0.00749 0.12885 164 4XY -0.17672 -0.07090 -0.09573 -0.16373 0.20608 165 4XZ -0.16103 -0.00116 0.01897 -0.31304 0.22919 166 4YZ -0.12532 -0.05716 -0.16637 -0.19240 0.27309 167 19 H 1S -0.04850 -0.11850 -0.13757 -0.01455 0.01271 168 2S -0.02632 -0.00989 0.01619 0.00720 -0.16678 169 20 H 1S -0.05976 -0.00906 -0.10654 -0.05555 0.09908 170 2S 0.05512 -0.06559 0.07649 -0.01128 -0.02805 171 21 C 1S 0.02394 0.03322 -0.04104 0.04007 0.00896 172 2S -0.03288 0.11038 0.09388 -0.08827 -0.10516 173 2PX -0.09895 -0.07549 -0.02276 -0.13928 -0.11322 174 2PY 0.10463 -0.03649 0.20067 0.05854 0.08070 175 2PZ -0.10338 -0.06892 -0.00180 -0.13506 -0.07852 176 3S -0.42218 -1.90034 0.33592 -0.74545 -0.19111 177 3PX -0.21671 -0.22218 -0.09317 -0.26656 -0.00255 178 3PY -0.01150 -0.55306 0.58847 0.23196 0.51666 179 3PZ -0.14131 -0.36462 -0.32717 -0.26484 -0.41911 180 4XX -0.03594 -0.00321 -0.40787 -0.04956 -0.02429 181 4YY -0.03429 -0.12038 0.64062 0.13620 0.21851 182 4ZZ 0.14120 0.16701 -0.38118 -0.00531 -0.12926 183 4XY 0.17708 -0.07116 -0.09491 0.16357 0.20605 184 4XZ -0.16107 0.00182 -0.02064 -0.31314 -0.23001 185 4YZ 0.12579 -0.05665 -0.16685 0.19246 0.27253 186 22 H 1S -0.06046 0.00892 0.10606 -0.05610 -0.09915 187 2S 0.05520 0.06576 -0.07641 -0.01110 0.02799 188 23 H 1S -0.04864 0.11857 0.13737 -0.01498 -0.01280 189 2S -0.02611 0.00983 -0.01615 0.00724 0.16675 171 172 173 174 175 V V V V V Eigenvalues -- 2.75475 2.76762 2.80345 2.88868 2.89674 1 1 C 1S 0.04011 -0.00677 -0.00406 -0.00289 -0.00574 2 2S 0.23182 -0.07675 -0.23620 0.02887 0.00781 3 2PX 0.01068 -0.01544 -0.00218 -0.01019 0.00765 4 2PY -0.10322 0.04755 0.00625 0.06864 0.00381 5 2PZ 0.13202 -0.04091 0.08879 -0.06121 -0.01868 6 3S -2.98727 0.28814 -0.54930 0.36023 0.14900 7 3PX 0.51833 -0.01605 0.20625 -0.09586 -0.01322 8 3PY 0.56503 0.02914 -0.05721 0.11500 0.07153 9 3PZ 1.49750 -0.16108 0.28953 -0.31060 -0.05948 10 4XX 0.19167 -0.03625 0.04951 -0.01652 -0.01617 11 4YY 0.14166 0.00646 -0.04358 -0.10227 -0.02263 12 4ZZ -0.31715 0.07769 0.04148 0.10187 0.02895 13 4XY -0.17778 -0.01897 -0.14236 0.00250 -0.00835 14 4XZ -0.08869 0.00776 0.02212 0.02964 -0.00298 15 4YZ -0.04744 -0.05940 -0.03015 -0.04519 -0.02768 16 2 C 1S -0.06147 -0.00204 -0.03631 0.00848 -0.00706 17 2S -0.71501 -0.02085 -0.69338 0.23803 -0.04106 18 2PX -0.09111 -0.01413 -0.01629 -0.00754 -0.00006 19 2PY -0.00842 0.02061 0.09553 -0.01178 0.01440 20 2PZ 0.07786 -0.05710 -0.03379 -0.06657 -0.02017 21 3S 3.71398 -0.04878 1.82139 -0.73071 0.17558 22 3PX -0.29960 -0.05125 0.25808 -0.09430 -0.08799 23 3PY -1.68800 0.05871 -0.93189 0.35328 -0.08491 24 3PZ 0.04856 -0.21141 0.13444 -0.14208 -0.23355 25 4XX -0.04714 0.05610 0.13129 -0.00827 0.02637 26 4YY 0.18341 -0.01386 0.00441 -0.03859 -0.02649 27 4ZZ 0.07101 -0.06617 0.01668 -0.06566 -0.01333 28 4XY 0.15328 0.04118 -0.13482 0.04495 0.03926 29 4XZ 0.37480 -0.02747 0.04942 -0.01286 0.01013 30 4YZ -0.12644 0.08834 -0.03008 0.09365 0.06108 31 3 C 1S 0.06143 -0.00196 0.03631 -0.00863 -0.00687 32 2S 0.71534 -0.01950 0.69340 -0.23864 -0.03607 33 2PX 0.09123 -0.01397 0.01611 0.00758 -0.00020 34 2PY -0.00820 -0.02065 0.09565 -0.01204 -0.01425 35 2PZ -0.07762 -0.05724 0.03406 0.06607 -0.02163 36 3S -3.71250 -0.05455 -1.82117 0.73354 0.15940 37 3PX 0.30128 -0.05149 -0.25764 0.09216 -0.09022 38 3PY -1.68646 -0.06133 -0.93152 0.35501 0.07712 39 3PZ -0.04607 -0.21177 -0.13286 0.13673 -0.23684 40 4XX 0.04622 0.05629 -0.13168 0.00880 0.02636 41 4YY -0.18327 -0.01439 -0.00450 0.03809 -0.02748 42 4ZZ -0.07022 -0.06619 -0.01607 0.06517 -0.01467 43 4XY 0.15336 -0.04111 -0.13479 0.04409 -0.04014 44 4XZ -0.37418 -0.02768 -0.04894 0.01285 0.01000 45 4YZ -0.12632 -0.08849 -0.02967 0.09230 -0.06302 46 4 C 1S -0.04007 -0.00688 0.00409 0.00276 -0.00581 47 2S -0.23125 -0.07732 0.23603 -0.02875 0.00832 48 2PX -0.01053 -0.01542 0.00221 0.01027 0.00745 49 2PY -0.10289 -0.04735 0.00641 0.06858 -0.00526 50 2PZ -0.13160 -0.04100 -0.08843 0.06068 -0.01994 51 3S 2.98518 0.29471 0.54846 -0.35660 0.15700 52 3PX -0.51852 -0.01650 -0.20583 0.09538 -0.01528 53 3PY 0.56298 -0.02781 -0.05760 0.11375 -0.07437 54 3PZ -1.49667 -0.16357 -0.28892 0.30898 -0.06658 55 4XX -0.19104 -0.03691 -0.04906 0.01614 -0.01658 56 4YY -0.14223 0.00712 0.04335 0.10168 -0.02476 57 4ZZ 0.31673 0.07775 -0.04179 -0.10104 0.03111 58 4XY -0.17786 0.01876 -0.14253 0.00253 0.00839 59 4XZ 0.08879 0.00778 -0.02221 -0.02958 -0.00241 60 4YZ -0.04734 0.05930 -0.03062 -0.04481 0.02883 61 5 H 1S 0.10428 0.00511 0.00490 -0.00122 -0.00088 62 2S -0.36913 0.02731 -0.07095 0.05314 0.00907 63 6 H 1S -0.10438 0.00489 -0.00491 0.00115 -0.00082 64 2S 0.36877 0.02782 0.07075 -0.05290 0.01023 65 7 C 1S -0.01735 0.02571 0.10054 -0.00343 0.02892 66 2S 0.00424 -0.06322 0.63322 -0.20626 -0.20012 67 2PX 0.02898 -0.22962 -0.24520 0.12938 -0.32728 68 2PY -0.27636 -0.17661 0.24864 0.23303 -0.09708 69 2PZ -0.02585 -0.18643 -0.01831 0.07316 -0.23271 70 3S 0.62501 -0.64871 -5.68954 0.64217 -0.96818 71 3PX -0.14732 -0.23309 -0.84032 0.11866 -0.41209 72 3PY -0.65917 -0.15155 2.19793 -0.18352 -0.30063 73 3PZ -0.16900 -0.24521 -1.97540 0.38982 -0.34241 74 4XX -0.38245 0.02199 0.14769 0.16153 -0.24103 75 4YY 0.60729 -0.04190 -0.44184 -0.44388 0.21644 76 4ZZ -0.10262 0.01650 0.14831 0.30414 -0.05184 77 4XY 0.04859 -0.21648 0.03088 -0.44516 -0.14124 78 4XZ 0.09814 -0.22497 -0.35913 0.18649 -0.38599 79 4YZ -0.21472 -0.23327 0.20395 -0.54240 -0.08993 80 8 H 1S -0.19033 -0.04256 0.15257 -0.32049 0.05034 81 2S 0.17939 0.04747 -0.67173 0.26516 0.01109 82 9 C 1S 0.01731 0.02571 -0.10056 0.00403 0.02886 83 2S -0.00496 -0.06350 -0.63375 0.20207 -0.20410 84 2PX -0.02880 -0.22950 0.24550 -0.13611 -0.32453 85 2PY -0.27676 0.17625 0.24856 0.23496 0.09234 86 2PZ 0.02613 -0.18629 0.01815 -0.07810 -0.23095 87 3S -0.62360 -0.64714 5.69106 -0.66198 -0.95480 88 3PX 0.14740 -0.23328 0.84057 -0.12722 -0.40984 89 3PY -0.65873 0.15163 2.19845 -0.17753 0.30386 90 3PZ 0.17020 -0.24462 1.97435 -0.39670 -0.33440 91 4XX 0.38242 0.02176 -0.14733 -0.16672 -0.23790 92 4YY -0.60720 -0.04224 0.44207 0.44785 0.20766 93 4ZZ 0.10287 0.01710 -0.14863 -0.30451 -0.04555 94 4XY 0.04827 0.21698 0.03106 -0.44206 0.15000 95 4XZ -0.09786 -0.22493 0.35911 -0.19417 -0.38211 96 4YZ -0.21430 0.23301 0.20319 -0.54077 0.10097 97 10 H 1S 0.19019 -0.04272 -0.15236 0.32131 0.04374 98 2S -0.17910 0.04740 0.67119 -0.26481 0.01628 99 11 H 1S 0.12095 -0.01510 -0.00918 -0.01738 0.00392 100 2S -0.40306 -0.00172 -0.13111 0.09003 0.02952 101 12 H 1S -0.12087 -0.01536 0.00928 0.01754 0.00345 102 2S 0.40339 -0.00137 0.13139 -0.08941 0.03137 103 13 O 1S -0.01462 -0.04987 -0.04003 -0.02617 0.00138 104 2S -0.26028 -0.36257 -0.94321 0.06514 -0.02192 105 2PX -0.01762 0.00631 0.05338 -0.03005 0.04180 106 2PY -0.02377 -0.07161 0.04081 -0.03704 -0.04456 107 2PZ -0.01766 -0.00744 0.00705 -0.02069 0.02932 108 3S 0.82232 1.47346 3.20172 0.03701 0.05225 109 3PX 0.14442 -0.21221 -0.49540 0.32172 -1.17205 110 3PY -0.28228 -0.22363 -1.09249 0.07000 0.40269 111 3PZ 0.00205 -0.21665 -0.26990 0.13631 -0.74236 112 4XX -0.04781 0.43942 0.08272 -0.00610 0.12986 113 4YY 0.17866 -0.49098 0.28930 -0.16575 -0.29080 114 4ZZ -0.09537 -0.15929 -0.39838 -0.00960 0.23170 115 4XY -0.21355 -0.17155 -0.17557 -0.44973 0.73365 116 4XZ 0.04499 0.50893 0.22176 0.15909 0.27582 117 4YZ 0.02073 -0.04625 -0.02973 -0.26383 0.42801 118 14 C 1S -0.00006 0.02962 -0.00010 -0.00077 -0.07564 119 2S 0.00016 -0.04873 -0.00011 0.00224 0.24780 120 2PX -0.00019 0.10808 -0.00003 -0.00395 -0.41021 121 2PY -0.32335 -0.00068 -0.68800 -0.28795 0.00339 122 2PZ 0.00001 0.03157 0.00011 -0.00131 -0.13370 123 3S 0.00125 -0.80416 0.00163 0.02093 2.09075 124 3PX -0.00017 0.01688 -0.00016 -0.00477 -0.48067 125 3PY -0.36168 -0.00053 -0.41776 -0.31166 0.00351 126 3PZ -0.00007 -0.00431 -0.00042 -0.00123 -0.13879 127 4XX -0.00024 0.49020 -0.00042 -0.00160 -0.14643 128 4YY 0.00055 -0.73189 0.00054 0.00586 0.57310 129 4ZZ -0.00055 0.30945 -0.00046 -0.00451 -0.45017 130 4XY 0.37872 0.00077 0.64640 0.27626 -0.00315 131 4XZ -0.00015 0.07898 -0.00009 0.00039 0.03940 132 4YZ 0.21392 0.00034 0.24213 -0.02124 -0.00015 133 15 H 1S -0.00003 -0.09588 -0.00006 -0.00054 -0.05683 134 2S -0.00017 0.19039 -0.00031 -0.00127 -0.12894 135 16 H 1S 0.00015 -0.06419 0.00010 0.00010 0.01019 136 2S -0.00022 0.18122 -0.00007 -0.00180 -0.17270 137 17 O 1S 0.01471 -0.04983 0.04008 0.02617 0.00081 138 2S 0.26121 -0.36177 0.94417 -0.06589 -0.02094 139 2PX 0.01770 0.00621 -0.05326 0.03092 0.04124 140 2PY -0.02364 0.07156 0.04103 -0.03613 0.04536 141 2PZ 0.01772 -0.00740 -0.00700 0.02129 0.02891 142 3S -0.82552 1.47085 -3.20420 -0.03488 0.05435 143 3PX -0.14425 -0.21263 0.49547 -0.34537 -1.16442 144 3PY -0.28353 0.22252 -1.09356 0.06216 -0.40368 145 3PZ -0.00198 -0.21695 0.27004 -0.15147 -0.73875 146 4XX 0.04772 0.43910 -0.08289 0.00867 0.13016 147 4YY -0.17862 -0.49131 -0.28935 0.15963 -0.29423 148 4ZZ 0.09594 -0.15877 0.39891 0.01456 0.23104 149 4XY -0.21372 0.17135 -0.17563 -0.46453 -0.72380 150 4XZ -0.04548 0.50857 -0.22192 -0.15299 0.27919 151 4YZ 0.02056 0.04617 -0.02977 -0.27238 -0.42222 152 18 C 1S 0.04109 0.00382 0.02651 -0.00777 0.00907 153 2S 0.30558 0.06491 0.18187 -0.03211 0.08260 154 2PX -0.09189 0.00978 -0.04024 0.02268 0.00180 155 2PY -0.10041 -0.00976 0.03292 -0.01477 -0.02556 156 2PZ -0.12910 -0.00327 -0.02936 0.00362 -0.01686 157 3S -2.31018 -0.15741 -1.41825 0.41162 -0.30147 158 3PX -0.86203 -0.11253 -0.16062 -0.05474 -0.17893 159 3PY 0.06783 -0.03072 0.48396 -0.12873 -0.02407 160 3PZ -0.59122 -0.04405 -0.19892 0.06169 -0.06613 161 4XX -0.10734 -0.00547 0.06037 -0.00180 -0.02318 162 4YY 0.28572 0.01138 -0.13282 0.03274 0.01639 163 4ZZ -0.18451 -0.03007 0.05838 -0.04680 -0.00397 164 4XY -0.06021 -0.02089 -0.00151 -0.00832 -0.02339 165 4XZ -0.23444 -0.03206 0.01068 -0.03216 -0.03927 166 4YZ -0.06973 -0.00251 0.01787 -0.01281 -0.00436 167 19 H 1S 0.04769 -0.00818 0.04930 -0.04262 -0.00080 168 2S -0.04711 -0.02381 0.06052 -0.05355 -0.03952 169 20 H 1S 0.15921 0.03413 0.04610 0.00659 0.03494 170 2S 0.02290 -0.04119 0.01942 -0.03680 -0.02654 171 21 C 1S -0.04108 0.00378 -0.02652 0.00795 0.00890 172 2S -0.30581 0.06465 -0.18162 0.03367 0.08183 173 2PX 0.09191 0.00984 0.04024 -0.02264 0.00216 174 2PY -0.10012 0.00967 0.03306 -0.01428 0.02584 175 2PZ 0.12916 -0.00316 0.02932 -0.00394 -0.01684 176 3S 2.31032 -0.15488 1.41802 -0.41756 -0.29274 177 3PX 0.86251 -0.11141 0.16058 0.05113 -0.17965 178 3PY 0.06882 0.03105 0.48412 -0.12827 0.02686 179 3PZ 0.59015 -0.04342 0.19793 -0.06277 -0.06464 180 4XX 0.10786 -0.00541 -0.06039 0.00136 -0.02334 181 4YY -0.28591 0.01120 0.13275 -0.03239 0.01715 182 4ZZ 0.18430 -0.02995 -0.05842 0.04676 -0.00487 183 4XY -0.05960 0.02086 -0.00156 -0.00781 0.02353 184 4XZ 0.23454 -0.03196 -0.01071 0.03143 -0.03998 185 4YZ -0.06864 0.00252 0.01739 -0.01251 0.00464 186 22 H 1S -0.15925 0.03389 -0.04607 -0.00590 0.03492 187 2S -0.02324 -0.04109 -0.01941 0.03627 -0.02702 188 23 H 1S -0.04779 -0.00821 -0.04935 0.04261 -0.00162 189 2S 0.04725 -0.02358 -0.06044 0.05271 -0.04039 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13759 4.01191 4.12431 1 1 C 1S -0.00195 0.03552 -0.04245 0.01063 0.02227 2 2S 0.01627 -0.24352 -0.02672 -0.10532 -0.28400 3 2PX -0.06420 0.00053 -0.00422 0.01506 -0.03585 4 2PY 0.40640 0.03709 -0.05005 0.00448 -0.02199 5 2PZ -0.24626 0.10826 -0.05035 0.02212 -0.05331 6 3S 0.21753 -1.38734 1.17429 -0.05974 0.98607 7 3PX -0.16201 0.34381 -0.13320 0.01856 -0.10211 8 3PY 1.38231 0.31210 -0.32662 -0.00325 -0.27345 9 3PZ -0.97408 0.63075 -0.45268 0.03599 -0.48208 10 4XX 0.00490 0.24493 -0.22796 0.06167 0.06018 11 4YY -0.64592 -0.23481 0.28257 0.04522 0.21723 12 4ZZ 0.62326 0.15362 -0.09338 0.01964 0.18335 13 4XY -0.13807 0.05746 -0.14568 -0.01288 -0.00204 14 4XZ 0.18824 0.05238 -0.07130 -0.02764 0.03245 15 4YZ -0.36589 0.47125 -0.54554 0.00447 -0.02991 16 2 C 1S 0.00654 -0.05216 0.02005 0.02127 -0.00183 17 2S -0.09685 -0.35653 -0.32901 -0.34982 0.49693 18 2PX -0.12183 -0.00975 -0.02309 0.00066 0.00801 19 2PY 0.12818 -0.00606 0.09194 0.01528 -0.00404 20 2PZ -0.31028 0.10885 -0.17187 0.01097 -0.03361 21 3S -0.71237 2.19425 -0.31094 0.34398 -1.32926 22 3PX -0.58019 -0.09644 0.21510 -0.02580 -0.03143 23 3PY 0.20390 -1.00358 0.07099 -0.22720 0.79778 24 3PZ -1.32205 -0.06848 -0.12042 -0.14567 0.02840 25 4XX 0.20169 0.04265 0.10833 0.15639 -0.15964 26 4YY -0.06352 -0.29956 0.37314 0.12153 -0.13088 27 4ZZ -0.21698 0.32980 -0.32771 0.15155 -0.18409 28 4XY 0.24079 -0.01996 -0.00198 0.00232 0.00949 29 4XZ 0.06458 0.27521 -0.27216 0.01691 -0.08183 30 4YZ 0.56792 0.01097 0.00916 0.02036 0.01430 31 3 C 1S -0.00654 0.05216 -0.02000 0.02127 -0.00096 32 2S 0.09694 0.35660 0.32907 -0.35022 -0.47991 33 2PX 0.12170 0.00969 0.02290 0.00074 -0.00847 34 2PY 0.12855 -0.00610 0.09208 -0.01539 -0.00300 35 2PZ 0.31012 -0.10874 0.17179 0.01089 0.03450 36 3S 0.71193 -2.19410 0.30986 0.34465 1.33627 37 3PX 0.58032 0.09728 -0.21527 -0.02665 0.03006 38 3PY 0.20572 -1.00281 0.07075 0.22782 0.79744 39 3PZ 1.32138 0.06993 0.12101 -0.14646 -0.03098 40 4XX -0.20226 -0.04304 -0.10826 0.15662 0.15014 41 4YY 0.06474 0.29961 -0.37293 0.12150 0.11980 42 4ZZ 0.21629 -0.32942 0.32755 0.15163 0.17559 43 4XY 0.24055 -0.02046 -0.00138 -0.00232 0.00866 44 4XZ -0.06528 -0.27498 0.27217 0.01694 0.08335 45 4YZ 0.56783 0.01012 0.01023 -0.02040 0.01419 46 4 C 1S 0.00194 -0.03550 0.04244 0.01069 -0.02618 47 2S -0.01615 0.24351 0.02678 -0.10645 0.31123 48 2PX 0.06377 -0.00056 0.00424 0.01503 0.03539 49 2PY 0.40675 0.03715 -0.05010 -0.00433 -0.02090 50 2PZ 0.24584 -0.10813 0.05037 0.02212 0.05282 51 3S -0.21709 1.38655 -1.17437 -0.05867 -0.97747 52 3PX 0.16057 -0.34391 0.13359 0.01907 0.10349 53 3PY 1.38307 0.31126 -0.32582 0.00337 -0.27434 54 3PZ 0.97274 -0.63065 0.45296 0.03572 0.48397 55 4XX -0.00463 -0.24492 0.22813 0.06196 -0.07549 56 4YY 0.64499 0.23568 -0.28368 0.04585 -0.23174 57 4ZZ -0.62263 -0.15450 0.09417 0.02012 -0.19870 58 4XY -0.13900 0.05686 -0.14496 0.01293 -0.00179 59 4XZ -0.18766 -0.05303 0.07196 -0.02768 -0.03253 60 4YZ -0.36752 0.47056 -0.54503 -0.00454 -0.02971 61 5 H 1S -0.00511 -0.21507 0.21413 0.00768 -0.02609 62 2S 0.02160 -0.06659 -0.00729 -0.00072 0.13830 63 6 H 1S 0.00503 0.21508 -0.21407 0.00749 0.02764 64 2S -0.02164 0.06648 0.00729 -0.00072 -0.14243 65 7 C 1S -0.00368 0.05426 0.03786 0.00131 0.08302 66 2S -0.00781 0.11662 0.14632 0.15090 -0.84444 67 2PX -0.01487 -0.28865 -0.27661 -0.06692 0.15634 68 2PY -0.01929 -0.18214 -0.14710 -0.04212 -0.10651 69 2PZ -0.00816 -0.16418 -0.12573 0.02322 0.05878 70 3S 0.26738 -2.62113 -2.09227 -0.95464 2.92626 71 3PX 0.17784 -0.84718 -0.76644 -0.33846 1.42644 72 3PY -0.16185 0.37541 0.22323 -0.07679 -0.59803 73 3PZ 0.15798 -1.37839 -1.23533 -0.43760 1.69697 74 4XX -0.01334 -0.19898 -0.17177 0.01469 0.46114 75 4YY 0.04312 0.19516 0.14112 -0.01733 0.52139 76 4ZZ -0.02473 0.01169 -0.04002 0.01158 0.39094 77 4XY 0.08452 -0.33198 -0.31416 0.07762 -0.00834 78 4XZ -0.00132 -0.35989 -0.34580 -0.05399 0.15197 79 4YZ 0.10921 -0.26987 -0.22205 0.06956 -0.01172 80 8 H 1S 0.08591 -0.13706 -0.10049 0.08416 -0.01776 81 2S 0.01986 -0.20311 -0.21283 -0.07757 0.49974 82 9 C 1S 0.00367 -0.05429 -0.03789 0.00129 -0.08719 83 2S 0.00775 -0.11716 -0.14680 0.15198 0.87237 84 2PX 0.01490 0.28873 0.27667 -0.06709 -0.15771 85 2PY -0.01927 -0.18210 -0.14702 0.04208 -0.10487 86 2PZ 0.00819 0.16407 0.12559 0.02318 -0.05934 87 3S -0.26708 2.62206 2.09322 -0.95822 -2.91875 88 3PX -0.17805 0.84718 0.76643 -0.33984 -1.42619 89 3PY -0.16219 0.37583 0.22345 0.07520 -0.59878 90 3PZ -0.15802 1.37823 1.23529 -0.43939 -1.69758 91 4XX 0.01334 0.19928 0.17201 0.01427 -0.47881 92 4YY -0.04299 -0.19529 -0.14126 -0.01787 -0.53665 93 4ZZ 0.02460 -0.01170 0.03998 0.01127 -0.40767 94 4XY 0.08452 -0.33189 -0.31402 -0.07765 -0.00792 95 4XZ 0.00127 0.36001 0.34588 -0.05425 -0.15256 96 4YZ 0.10921 -0.26974 -0.22194 -0.06949 -0.01159 97 10 H 1S -0.08596 0.13700 0.10043 0.08412 0.01973 98 2S -0.02003 0.20289 0.21262 -0.07834 -0.50294 99 11 H 1S -0.01985 -0.12517 0.16464 -0.01634 0.00025 100 2S 0.04840 -0.11929 -0.09083 0.10160 0.20306 101 12 H 1S 0.01994 0.12522 -0.16466 -0.01648 0.00128 102 2S -0.04838 0.11955 0.09088 0.10130 -0.20590 103 13 O 1S 0.00818 0.00900 0.00164 -0.39383 0.40243 104 2S 0.02829 -0.37875 -0.31965 -0.40211 0.63312 105 2PX 0.02229 0.01392 0.00485 0.04679 -0.04972 106 2PY -0.00404 -0.02349 -0.02240 0.13947 -0.16597 107 2PZ 0.00996 -0.01887 -0.01595 0.04419 -0.03978 108 3S -0.23047 1.26239 1.14350 4.81380 -5.55724 109 3PX -0.00836 -1.19368 -1.04620 -0.11511 0.85405 110 3PY 0.05892 -0.01974 -0.00974 -0.97372 0.86971 111 3PZ 0.01638 -0.65520 -0.58469 -0.16559 0.61537 112 4XX -0.00299 0.35147 0.29792 -1.26877 1.15493 113 4YY 0.03992 -0.25936 -0.24372 -1.17523 1.26338 114 4ZZ 0.00589 0.19240 0.14305 -1.33757 1.37940 115 4XY 0.03966 0.36772 0.32431 -0.09150 -0.14370 116 4XZ -0.03682 0.33573 0.30786 0.08589 -0.24339 117 4YZ 0.02820 0.19801 0.16642 -0.00715 -0.11664 118 14 C 1S -0.00001 0.00002 0.00002 -0.12393 0.00074 119 2S 0.00002 0.00019 0.00014 0.95551 -0.00265 120 2PX -0.00006 -0.00017 -0.00016 0.16550 0.00029 121 2PY 0.05141 0.24402 0.21449 0.00008 0.05151 122 2PZ -0.00003 -0.00006 -0.00006 0.08563 0.00004 123 3S 0.00028 0.00011 0.00022 -2.06872 -0.00802 124 3PX -0.00010 -0.00016 -0.00014 0.78669 0.00188 125 3PY 0.04748 0.62838 0.54869 -0.00004 0.38783 126 3PZ 0.00001 -0.00027 -0.00025 0.18770 0.00191 127 4XX -0.00005 0.00026 0.00022 -0.59083 0.00199 128 4YY 0.00013 -0.00026 -0.00021 -0.37866 0.00241 129 4ZZ -0.00007 0.00011 0.00009 -0.54382 0.00249 130 4XY -0.03207 -0.31402 -0.27744 -0.00009 0.11056 131 4XZ 0.00001 0.00011 0.00009 -0.03179 -0.00047 132 4YZ 0.00779 -0.13874 -0.12373 -0.00001 0.00798 133 15 H 1S 0.00001 -0.00005 -0.00006 0.21768 0.00031 134 2S -0.00001 -0.00001 -0.00003 -0.05423 0.00105 135 16 H 1S -0.00001 -0.00002 -0.00001 0.24394 -0.00002 136 2S -0.00004 0.00014 0.00009 0.04115 0.00037 137 17 O 1S -0.00818 -0.00903 -0.00166 -0.39390 -0.40301 138 2S -0.02814 0.37904 0.31992 -0.40242 -0.63477 139 2PX -0.02232 -0.01400 -0.00492 0.04684 0.04880 140 2PY -0.00409 -0.02350 -0.02240 -0.13948 -0.16618 141 2PZ -0.00995 0.01886 0.01592 0.04423 0.03949 142 3S 0.23003 -1.26276 -1.14402 4.81547 5.56729 143 3PX 0.00829 1.19390 1.04635 -0.11627 -0.85455 144 3PY 0.05893 -0.01981 -0.00983 0.97402 0.87328 145 3PZ -0.01646 0.65487 0.58441 -0.16630 -0.61695 146 4XX 0.00287 -0.35181 -0.29822 -1.26877 -1.15542 147 4YY -0.03981 0.25915 0.24358 -1.17539 -1.26510 148 4ZZ -0.00589 -0.19228 -0.14288 -1.33782 -1.38068 149 4XY 0.03942 0.36774 0.32428 0.09135 -0.14465 150 4XZ 0.03673 -0.33570 -0.30781 0.08602 0.24527 151 4YZ 0.02812 0.19779 0.16620 0.00703 -0.11759 152 18 C 1S 0.00079 0.04249 -0.01458 -0.00348 0.01185 153 2S -0.02989 0.23124 0.15393 0.15326 -0.51656 154 2PX -0.07573 -0.06208 0.06462 -0.01313 -0.00686 155 2PY -0.12483 -0.03617 0.03857 -0.02599 -0.00365 156 2PZ -0.08791 -0.08298 0.04303 -0.02066 0.05043 157 3S -0.15516 -1.84652 0.02507 -0.26473 1.19127 158 3PX -0.49709 -0.57147 -0.12168 -0.15395 0.62572 159 3PY -0.75754 0.29810 0.13978 -0.01260 -0.38896 160 3PZ -0.25134 -0.29549 0.04149 -0.08355 0.13373 161 4XX -0.18917 -0.02223 0.00544 -0.07024 0.16246 162 4YY 0.36474 -0.03040 0.00714 -0.03266 0.20070 163 4ZZ -0.18385 0.05671 -0.13587 -0.05657 0.18048 164 4XY -0.07634 -0.15470 0.18479 -0.01809 0.00131 165 4XZ -0.22086 -0.11094 0.06729 -0.04172 0.05877 166 4YZ -0.09529 -0.12366 0.17069 -0.00165 0.00209 167 19 H 1S -0.01130 0.01639 0.00717 0.00447 -0.00862 168 2S -0.03332 -0.02618 -0.06465 -0.02368 0.18123 169 20 H 1S 0.02208 0.07012 0.10055 0.03221 -0.12320 170 2S 0.02859 0.04623 -0.10959 -0.02989 0.03531 171 21 C 1S -0.00078 -0.04248 0.01455 -0.00352 -0.01623 172 2S 0.02980 -0.23139 -0.15395 0.15405 0.54421 173 2PX 0.07586 0.06209 -0.06466 -0.01322 0.00700 174 2PY -0.12470 -0.03597 0.03839 0.02592 -0.00306 175 2PZ 0.08797 0.08299 -0.04292 -0.02074 -0.05053 176 3S 0.15497 1.84664 -0.02439 -0.26626 -1.17953 177 3PX 0.49744 0.57178 0.12193 -0.15432 -0.62817 178 3PY -0.75681 0.29864 0.13967 0.01241 -0.39012 179 3PZ 0.25238 0.29432 -0.04169 -0.08383 -0.13352 180 4XX 0.18955 0.02266 -0.00576 -0.07062 -0.18016 181 4YY -0.36497 0.02998 -0.00659 -0.03295 -0.21588 182 4ZZ 0.18375 -0.05662 0.13555 -0.05685 -0.19777 183 4XY -0.07584 -0.15450 0.18471 0.01801 0.00101 184 4XZ 0.22105 0.11110 -0.06746 -0.04181 -0.05867 185 4YZ -0.09413 -0.12361 0.17076 0.00160 0.00183 186 22 H 1S -0.02199 -0.07012 -0.10064 0.03226 0.12498 187 2S -0.02846 -0.04653 0.10952 -0.02977 -0.03890 188 23 H 1S 0.01127 -0.01647 -0.00716 0.00458 0.01044 189 2S 0.03328 0.02637 0.06471 -0.02359 -0.18652 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22313 4.28835 4.36076 4.37990 1 1 C 1S -0.19056 0.18102 -0.13461 0.18685 -0.20234 2 2S 1.30605 -0.98103 0.76615 -0.99498 1.24421 3 2PX -0.01547 -0.02948 -0.00635 0.02436 -0.02519 4 2PY -0.05750 0.05010 -0.03795 0.02311 0.15027 5 2PZ -0.00184 -0.11865 0.06635 -0.06863 0.03137 6 3S 0.41626 -0.86475 0.39961 -0.66176 0.30940 7 3PX 0.04936 0.03766 0.01653 -0.04640 0.23237 8 3PY 0.06810 -0.04934 -0.01281 0.00420 -0.07455 9 3PZ 0.07044 0.23240 -0.07172 0.11532 0.35751 10 4XX -0.74289 0.69627 -0.51540 0.71004 -0.77979 11 4YY -0.70443 0.61102 -0.47260 0.63492 -0.97420 12 4ZZ -0.76457 0.75251 -0.54247 0.71564 -0.76560 13 4XY -0.00400 -0.02515 -0.00242 0.01245 -0.02188 14 4XZ -0.01050 0.01211 -0.02128 0.03391 0.00286 15 4YZ 0.00289 -0.04892 0.01548 0.00418 0.01325 16 2 C 1S -0.10302 -0.11086 0.00687 0.03349 -0.19998 17 2S 0.62698 0.56245 -0.06281 -0.05425 0.75411 18 2PX -0.02053 -0.05662 -0.00889 -0.00106 -0.02357 19 2PY -0.04698 0.03482 -0.02487 0.01994 0.05256 20 2PZ 0.05410 -0.12199 0.04167 -0.05485 0.08293 21 3S 0.23093 0.59134 -0.18223 -0.07823 1.41698 22 3PX -0.02568 0.18219 0.07249 -0.08905 -0.07488 23 3PY -0.02204 -0.05965 -0.00166 0.01338 -0.66005 24 3PZ -0.05935 0.21479 0.05941 0.09827 0.04549 25 4XX -0.35644 -0.33478 0.04006 0.04493 -0.69545 26 4YY -0.40465 -0.44918 0.03302 0.12047 -0.64430 27 4ZZ -0.28396 -0.45918 0.10177 0.00900 -0.55388 28 4XY 0.03067 0.04272 -0.02453 0.02971 0.02060 29 4XZ 0.07404 0.01766 0.01908 0.00578 0.10653 30 4YZ -0.00650 0.11337 -0.04771 0.03090 -0.03342 31 3 C 1S -0.10299 -0.11079 0.00694 0.03316 0.19946 32 2S 0.63806 0.56333 -0.06360 -0.05268 -0.75076 33 2PX -0.02036 -0.05657 -0.00897 -0.00104 0.02358 34 2PY 0.04706 -0.03496 0.02496 -0.01998 0.05229 35 2PZ 0.05329 -0.12202 0.04171 -0.05444 -0.08309 36 3S 0.19975 0.58750 -0.18158 -0.07709 -1.41361 37 3PX -0.02673 0.18222 0.07284 -0.08894 0.07512 38 3PY 0.00339 0.05776 0.00223 -0.01320 -0.65979 39 3PZ -0.05864 0.21438 0.05968 0.09860 -0.04514 40 4XX -0.35976 -0.33482 0.04040 0.04361 0.69312 41 4YY -0.40748 -0.44950 0.03355 0.11926 0.64224 42 4ZZ -0.28809 -0.45928 0.10216 0.00820 0.55149 43 4XY -0.03079 -0.04262 0.02454 -0.02959 0.02056 44 4XZ 0.07208 0.01755 0.01911 0.00592 -0.10673 45 4YZ 0.00642 -0.11336 0.04787 -0.03072 -0.03371 46 4 C 1S -0.18999 0.18115 -0.13470 0.18608 0.20268 47 2S 1.29904 -0.98222 0.76696 -0.99033 -1.24614 48 2PX -0.01635 -0.02947 -0.00632 0.02437 0.02501 49 2PY 0.05800 -0.05012 0.03795 -0.02365 0.15004 50 2PZ -0.00313 -0.11871 0.06642 -0.06841 -0.03185 51 3S 0.43922 -0.86227 0.39898 -0.65806 -0.31117 52 3PX 0.04705 0.03703 0.01633 -0.04629 -0.23229 53 3PY -0.06156 0.05009 0.01285 -0.00308 -0.07501 54 3PZ 0.05917 0.23073 -0.07134 0.11527 -0.35711 55 4XX -0.74132 0.69664 -0.51571 0.70716 0.78116 56 4YY -0.69908 0.61205 -0.47318 0.63118 0.97547 57 4ZZ -0.76008 0.75317 -0.54296 0.71264 0.76716 58 4XY 0.00397 0.02525 0.00233 -0.01235 -0.02211 59 4XZ -0.00975 0.01211 -0.02130 0.03391 -0.00273 60 4YZ -0.00224 0.04917 -0.01565 -0.00420 0.01324 61 5 H 1S 0.07623 -0.05785 0.06023 -0.09002 0.04484 62 2S -0.19545 0.08298 -0.09689 0.16709 -0.26620 63 6 H 1S 0.07560 -0.05790 0.06033 -0.08977 -0.04497 64 2S -0.19213 0.08353 -0.09693 0.16656 0.26654 65 7 C 1S -0.18407 0.10053 0.09068 -0.27577 -0.12037 66 2S 1.21824 -0.54803 -0.32845 1.45099 0.95973 67 2PX -0.05759 0.00597 0.00600 -0.02189 -0.01409 68 2PY -0.07434 0.05444 -0.01799 -0.04598 0.08730 69 2PZ -0.02693 -0.00184 0.03051 -0.09483 -0.02045 70 3S 0.31961 -0.35789 -0.20647 1.13117 0.45521 71 3PX -0.02502 0.20302 -0.06658 -0.03566 0.26313 72 3PY 0.03454 -0.09913 0.20211 0.04221 0.02968 73 3PZ -0.09906 0.15468 -0.12821 0.20000 -0.05417 74 4XX -0.76315 0.37104 0.27119 -1.08508 -0.58741 75 4YY -0.67132 0.34376 0.26092 -0.94474 -0.65298 76 4ZZ -0.74385 0.40152 0.32058 -1.06007 -0.53496 77 4XY -0.02134 0.03175 0.01096 -0.03343 -0.03563 78 4XZ -0.03475 0.05181 -0.02881 -0.05813 -0.01308 79 4YZ 0.00130 0.01906 -0.02273 0.00507 -0.00501 80 8 H 1S 0.08571 -0.01540 -0.08033 0.09931 0.05378 81 2S -0.18483 0.25245 -0.01524 -0.23722 -0.12471 82 9 C 1S -0.18200 0.10065 0.09059 -0.27583 0.12002 83 2S 1.19751 -0.54926 -0.32805 1.45181 -0.95756 84 2PX -0.05385 0.00633 0.00602 -0.02182 0.01397 85 2PY 0.07686 -0.05431 0.01793 0.04587 0.08730 86 2PZ -0.02558 -0.00169 0.03051 -0.09471 0.02022 87 3S 0.38808 -0.35132 -0.20561 1.13176 -0.45468 88 3PX 0.00870 0.20651 -0.06644 -0.03509 -0.26318 89 3PY -0.02061 0.10022 -0.20165 -0.04271 0.03026 90 3PZ -0.05869 0.15854 -0.12824 0.19976 0.05444 91 4XX -0.75177 0.37178 0.27092 -1.08547 0.58585 92 4YY -0.65855 0.34441 0.26060 -0.94522 0.65174 93 4ZZ -0.73415 0.40208 0.32027 -1.06041 0.53352 94 4XY 0.02152 -0.03172 -0.01099 0.03352 -0.03562 95 4XZ -0.03111 0.05214 -0.02876 -0.05812 0.01297 96 4YZ -0.00111 -0.01902 0.02272 -0.00520 -0.00506 97 10 H 1S 0.08530 -0.01537 -0.08030 0.09931 -0.05352 98 2S -0.17291 0.25348 -0.01521 -0.23764 0.12474 99 11 H 1S 0.05967 0.04745 0.00780 -0.02029 -0.08240 100 2S -0.08934 -0.12429 0.01709 0.03323 -0.05252 101 12 H 1S 0.05963 0.04751 0.00790 -0.02039 0.08246 102 2S -0.08460 -0.12376 0.01687 0.03349 0.05207 103 13 O 1S -0.03540 0.02714 0.08771 0.05950 0.09836 104 2S -0.08470 0.07079 -0.03061 0.03463 0.08386 105 2PX -0.04447 0.03063 0.04026 -0.03310 -0.03981 106 2PY 0.01292 -0.00954 -0.06798 -0.05889 -0.05582 107 2PZ -0.01319 0.00794 0.01270 -0.02922 -0.01994 108 3S 0.58905 -0.50179 -0.92881 -0.87101 -1.11688 109 3PX -0.02453 0.04502 0.04704 0.07112 0.00064 110 3PY -0.18049 0.13590 -0.07231 0.02196 0.12709 111 3PZ -0.08218 0.05732 0.05942 -0.04056 0.01675 112 4XX -0.05929 0.04906 0.32256 0.29584 0.36392 113 4YY -0.10986 0.09393 0.51924 0.26030 0.33378 114 4ZZ -0.08530 0.06817 0.22714 0.23699 0.36669 115 4XY 0.04774 -0.04957 -0.18213 -0.03610 0.02543 116 4XZ 0.08511 -0.05282 0.02579 0.12295 0.04404 117 4YZ 0.04775 -0.03475 -0.07204 0.03686 0.02142 118 14 C 1S 0.06782 -0.06128 -0.42861 -0.17074 -0.00024 119 2S -0.26725 0.31170 2.39260 1.13165 0.00150 120 2PX 0.01375 0.00844 0.14970 0.07006 0.00015 121 2PY -0.00062 -0.00005 -0.00009 -0.00006 0.00601 122 2PZ 0.00854 -0.01777 0.07131 0.00907 -0.00001 123 3S -0.74326 0.52707 2.26317 0.82221 0.00129 124 3PX 0.18685 -0.12204 -0.01971 0.02600 -0.00013 125 3PY -0.00443 -0.00046 -0.00002 -0.00022 0.17739 126 3PZ 0.13626 0.02830 -0.14139 0.17685 0.00038 127 4XX 0.20181 -0.22566 -1.67869 -0.75767 -0.00107 128 4YY 0.24006 -0.23735 -1.86087 -0.78539 -0.00108 129 4ZZ 0.23516 -0.22853 -1.60924 -0.67932 -0.00097 130 4XY -0.00129 -0.00012 0.00010 -0.00001 0.03132 131 4XZ -0.03823 0.01925 -0.03404 -0.05072 -0.00004 132 4YZ -0.00008 -0.00001 0.00007 0.00001 0.01152 133 15 H 1S 0.02021 0.01056 0.05896 0.05651 0.00012 134 2S 0.08289 -0.03961 -0.53075 -0.14946 -0.00014 135 16 H 1S 0.00299 -0.00873 0.09799 0.01489 0.00000 136 2S 0.05667 -0.11181 -0.43839 -0.26354 -0.00047 137 17 O 1S -0.02604 0.02810 0.08771 0.05983 -0.09831 138 2S -0.06974 0.07236 -0.03072 0.03493 -0.08393 139 2PX -0.04558 0.03043 0.04016 -0.03325 0.03982 140 2PY -0.00908 0.00994 0.06787 0.05899 -0.05570 141 2PZ -0.01409 0.00782 0.01262 -0.02926 0.01995 142 3S 0.45883 -0.51509 -0.92869 -0.87464 1.11613 143 3PX -0.00438 0.04719 0.04692 0.07136 -0.00082 144 3PY 0.16005 -0.13789 0.07221 -0.02250 0.12711 145 3PZ -0.06763 0.05877 0.05943 -0.04030 -0.01716 146 4XX -0.03249 0.05178 0.32236 0.29692 -0.36352 147 4YY -0.08053 0.09702 0.51929 0.26137 -0.33340 148 4ZZ -0.05327 0.07149 0.22705 0.23810 -0.36647 149 4XY -0.04434 0.04989 0.18205 0.03610 0.02560 150 4XZ 0.07935 -0.05335 0.02571 0.12283 -0.04381 151 4YZ -0.04496 0.03499 0.07195 -0.03681 0.02138 152 18 C 1S -0.16687 -0.27402 -0.01263 0.03675 -0.14527 153 2S 1.06515 1.43573 0.08067 -0.21125 0.92024 154 2PX 0.00390 -0.02896 -0.00405 0.03262 -0.03204 155 2PY -0.02769 -0.00366 -0.00604 0.00002 0.04600 156 2PZ -0.00070 -0.01933 0.01524 -0.02702 -0.00128 157 3S 0.43799 1.15907 0.14677 -0.11203 0.17790 158 3PX -0.09423 0.06433 0.03731 -0.07564 -0.10594 159 3PY 0.04287 0.08268 0.05308 -0.01169 0.05369 160 3PZ -0.04983 0.02856 -0.03536 0.11945 -0.31056 161 4XX -0.67271 -1.04115 -0.04532 0.13829 -0.57931 162 4YY -0.58148 -0.90630 -0.04685 0.13079 -0.66175 163 4ZZ -0.66747 -1.02877 -0.05446 0.14379 -0.54302 164 4XY 0.00555 0.02546 0.00110 -0.01230 0.02353 165 4XZ -0.00044 0.03202 -0.01156 0.01202 0.02706 166 4YZ 0.00884 0.00791 0.00243 -0.00571 0.03026 167 19 H 1S 0.06821 0.08777 -0.00117 -0.02111 0.08574 168 2S -0.19452 -0.25785 0.00881 -0.04909 -0.15882 169 20 H 1S 0.06791 0.07189 -0.00422 0.00015 0.02480 170 2S -0.15198 -0.27604 -0.06139 0.13355 -0.20261 171 21 C 1S -0.16647 -0.27388 -0.01267 0.03698 0.14577 172 2S 1.05219 1.43376 0.08133 -0.21291 -0.92292 173 2PX 0.00367 -0.02894 -0.00405 0.03257 0.03216 174 2PY 0.02779 0.00365 0.00606 -0.00005 0.04598 175 2PZ 0.00047 -0.01924 0.01522 -0.02696 0.00134 176 3S 0.46550 1.16162 0.14621 -0.11328 -0.18090 177 3PX -0.07918 0.06565 0.03712 -0.07494 0.10580 178 3PY -0.03363 -0.08156 -0.05365 0.01193 0.05444 179 3PZ -0.04696 0.02937 -0.03554 0.11941 0.31003 180 4XX -0.66843 -1.04020 -0.04561 0.13920 0.58131 181 4YY -0.57621 -0.90540 -0.04719 0.13194 0.66355 182 4ZZ -0.66276 -1.02795 -0.05473 0.14484 0.54501 183 4XY -0.00560 -0.02544 -0.00112 0.01229 0.02338 184 4XZ 0.00095 0.03221 -0.01163 0.01213 -0.02698 185 4YZ -0.00903 -0.00810 -0.00246 0.00566 0.02987 186 22 H 1S 0.06490 0.07166 -0.00415 -0.00001 -0.02486 187 2S -0.15114 -0.27574 -0.06154 0.13389 0.20300 188 23 H 1S 0.06807 0.08761 -0.00110 -0.02106 -0.08585 189 2S -0.18996 -0.25739 0.00869 -0.04863 0.15932 186 187 188 189 V V V V Eigenvalues -- 4.44863 4.50900 4.60326 4.87095 1 1 C 1S 0.01495 0.22755 -0.18754 -0.02369 2 2S -0.07554 -1.10099 0.87609 0.19550 3 2PX -0.03168 -0.02200 0.00761 0.03089 4 2PY 0.08329 -0.08456 0.07776 -0.04052 5 2PZ -0.11334 -0.12285 0.10406 0.02177 6 3S -0.55737 -2.39757 1.65069 2.53707 7 3PX 0.04373 0.12152 -0.00182 -0.46827 8 3PY -0.08305 0.40562 -0.52407 -0.14118 9 3PZ 0.17991 0.68127 -0.22411 -1.21935 10 4XX 0.06791 0.82427 -0.66262 -0.08860 11 4YY 0.09296 1.03164 -0.86142 -0.19240 12 4ZZ 0.17038 0.86959 -0.71328 -0.20375 13 4XY -0.02646 -0.03961 -0.02513 0.04580 14 4XZ 0.03539 0.02951 -0.03318 -0.02870 15 4YZ -0.13434 -0.09317 0.08397 0.13410 16 2 C 1S -0.32465 -0.08632 0.02283 0.39278 17 2S 1.72474 0.30613 -0.54949 -0.87412 18 2PX -0.00028 -0.02475 0.00166 0.04552 19 2PY 0.10195 0.06429 -0.03225 -0.21927 20 2PZ -0.01366 -0.08250 0.04371 0.00585 21 3S 2.16551 0.90410 -0.12062 -5.51902 22 3PX 0.01944 0.15461 0.31082 -0.05299 23 3PY -0.23833 -0.30459 0.00241 2.02370 24 3PZ -0.10250 0.27113 0.03774 -0.03812 25 4XX -1.23386 -0.21806 0.24213 1.19497 26 4YY -1.24309 -0.31338 0.19306 1.21163 27 4ZZ -1.34349 -0.40414 0.32754 1.30186 28 4XY -0.03547 0.04847 -0.05221 0.04600 29 4XZ -0.10960 0.03181 0.03957 0.05675 30 4YZ 0.01703 0.10891 -0.02973 -0.00112 31 3 C 1S -0.32523 0.08586 -0.02317 -0.39277 32 2S 1.72641 -0.30419 0.55152 0.87347 33 2PX -0.00028 0.02466 -0.00175 -0.04514 34 2PY -0.10213 0.06428 -0.03239 -0.21920 35 2PZ -0.01349 0.08249 -0.04361 -0.00569 36 3S 2.16991 -0.90081 0.12230 5.51962 37 3PX 0.01960 -0.15392 -0.31130 0.05178 38 3PY 0.23971 -0.30470 0.00200 2.02288 39 3PZ -0.10243 -0.27109 -0.03788 0.03590 40 4XX -1.23570 0.21637 -0.24361 -1.19461 41 4YY -1.24489 0.31193 -0.19451 -1.21156 42 4ZZ -1.34499 0.40239 -0.32889 -1.30154 43 4XY 0.03535 0.04849 -0.05221 0.04591 44 4XZ -0.10935 -0.03211 -0.03951 -0.05698 45 4YZ -0.01734 0.10902 -0.02990 -0.00127 46 4 C 1S 0.01462 -0.22787 0.18749 0.02358 47 2S -0.07368 1.10239 -0.87598 -0.19511 48 2PX -0.03171 0.02202 -0.00772 -0.03076 49 2PY -0.08371 -0.08454 0.07756 -0.04061 50 2PZ -0.11326 0.12299 -0.10419 -0.02164 51 3S -0.55724 2.39802 -1.65068 -2.53638 52 3PX 0.04428 -0.12192 0.00239 0.46795 53 3PY 0.08376 0.40521 -0.52370 -0.13929 54 3PZ 0.18093 -0.68189 0.22446 1.21899 55 4XX 0.06661 -0.82534 0.66248 0.08816 56 4YY 0.09164 -1.03285 0.86142 0.19231 57 4ZZ 0.16905 -0.87048 0.71310 0.20314 58 4XY 0.02660 -0.03933 -0.02530 0.04570 59 4XZ 0.03529 -0.02936 0.03318 0.02860 60 4YZ 0.13446 -0.09282 0.08395 0.13418 61 5 H 1S 0.02601 -0.05773 0.05292 0.00959 62 2S 0.00611 0.02996 -0.10343 0.20104 63 6 H 1S 0.02605 0.05795 -0.05288 -0.00948 64 2S 0.00557 -0.03008 0.10350 -0.20083 65 7 C 1S 0.03347 0.04686 0.31055 -0.18565 66 2S 0.05331 -0.23279 -1.25836 0.07102 67 2PX -0.01421 -0.00474 -0.00584 0.07542 68 2PY -0.01678 -0.02113 -0.14753 0.04645 69 2PZ 0.00963 -0.02950 0.10666 -0.04505 70 3S -0.59169 -0.11508 -3.68907 4.80495 71 3PX -0.01234 0.53488 -0.13453 0.43922 72 3PY -0.09422 -0.21271 0.93522 -1.07389 73 3PZ -0.24085 0.51624 -0.73587 1.72959 74 4XX 0.03721 0.17896 1.10310 -0.39225 75 4YY 0.07303 0.23436 1.31668 -0.58760 76 4ZZ 0.07138 0.17664 1.09311 -0.47004 77 4XY 0.02966 0.01094 -0.00410 0.00301 78 4XZ 0.01258 0.05359 0.02105 0.01961 79 4YZ -0.01694 0.02533 0.05669 -0.02249 80 8 H 1S 0.02198 0.08365 -0.05171 -0.00405 81 2S -0.00250 0.33575 0.08712 0.23179 82 9 C 1S 0.03369 -0.04629 -0.31073 0.18591 83 2S 0.05295 0.23046 1.25917 -0.07141 84 2PX -0.01398 0.00462 0.00586 -0.07538 85 2PY 0.01688 -0.02110 -0.14752 0.04660 86 2PZ 0.00971 0.02979 -0.10661 0.04510 87 3S -0.59337 0.11133 3.69027 -4.80732 88 3PX -0.01109 -0.53503 0.13459 -0.43919 89 3PY 0.09385 -0.21268 0.93531 -1.07480 90 3PZ -0.24074 -0.51727 0.73528 -1.72945 91 4XX 0.03772 -0.17689 -1.10379 0.39288 92 4YY 0.07385 -0.23253 -1.31723 0.58822 93 4ZZ 0.07199 -0.17453 -1.09380 0.47093 94 4XY -0.02965 0.01082 -0.00410 0.00299 95 4XZ 0.01279 -0.05354 -0.02106 -0.01945 96 4YZ 0.01694 0.02541 0.05688 -0.02250 97 10 H 1S 0.02197 -0.08380 0.05166 0.00393 98 2S -0.00205 -0.33525 -0.08748 -0.23137 99 11 H 1S 0.06105 -0.02977 0.02738 0.05769 100 2S -0.29869 0.01787 -0.01196 0.08126 101 12 H 1S 0.06091 0.02982 -0.02729 -0.05781 102 2S -0.29861 -0.01839 0.01146 -0.08179 103 13 O 1S -0.05028 -0.00633 -0.07057 0.14311 104 2S -0.11614 0.04373 -0.10889 0.38776 105 2PX 0.01290 0.02072 0.03438 -0.04986 106 2PY 0.01940 0.01541 0.04152 -0.05874 107 2PZ 0.01893 -0.00462 0.03697 -0.02490 108 3S 0.80915 -0.22195 1.35846 -2.85286 109 3PX -0.10624 0.10646 -0.14816 0.66255 110 3PY -0.15847 0.03345 -0.16442 0.41660 111 3PZ -0.09123 0.11118 -0.05952 0.29677 112 4XX -0.14968 -0.06189 -0.26252 0.37534 113 4YY -0.12407 -0.02502 -0.25055 0.46341 114 4ZZ -0.18409 -0.04072 -0.27981 0.50502 115 4XY -0.01548 -0.02516 -0.05490 -0.03120 116 4XZ 0.01561 -0.02940 -0.11925 -0.01069 117 4YZ -0.00831 -0.02753 -0.03853 -0.01418 118 14 C 1S -0.04517 0.00014 -0.00006 -0.00006 119 2S 0.21438 -0.00082 0.00021 0.00022 120 2PX 0.05543 -0.00001 -0.00001 0.00015 121 2PY -0.00001 0.00103 -0.02509 0.05383 122 2PZ 0.00667 0.00003 0.00001 -0.00002 123 3S -0.03186 -0.00172 0.00072 0.00003 124 3PX 0.02937 0.00043 -0.00015 -0.00015 125 3PY -0.00017 -0.06124 -0.10484 0.04682 126 3PZ 0.10203 -0.00017 -0.00012 0.00032 127 4XX -0.18208 0.00057 -0.00019 -0.00024 128 4YY -0.15450 0.00067 -0.00019 -0.00031 129 4ZZ -0.17177 0.00054 -0.00020 -0.00023 130 4XY -0.00005 0.00815 -0.02060 0.02146 131 4XZ 0.00265 0.00002 0.00001 0.00000 132 4YZ -0.00001 -0.01136 0.00285 0.00297 133 15 H 1S 0.04391 0.00000 -0.00002 0.00008 134 2S -0.00086 0.00007 -0.00008 0.00011 135 16 H 1S 0.01819 0.00009 -0.00002 -0.00001 136 2S -0.07052 0.00031 -0.00003 -0.00020 137 17 O 1S -0.04997 0.00597 0.07067 -0.14316 138 2S -0.11559 -0.04438 0.10904 -0.38796 139 2PX 0.01279 -0.02059 -0.03440 0.04987 140 2PY -0.01925 0.01521 0.04155 -0.05883 141 2PZ 0.01893 0.00468 -0.03697 0.02492 142 3S 0.80530 0.22765 -1.35993 2.85377 143 3PX -0.10576 -0.10703 0.14819 -0.66255 144 3PY 0.15777 0.03434 -0.16474 0.41718 145 3PZ -0.09093 -0.11112 0.05952 -0.29670 146 4XX -0.14882 0.06062 0.26296 -0.37556 147 4YY -0.12305 0.02382 0.25083 -0.46330 148 4ZZ -0.18298 0.03940 0.28013 -0.50533 149 4XY 0.01562 -0.02522 -0.05486 -0.03117 150 4XZ 0.01540 0.02923 0.11932 0.01062 151 4YZ 0.00839 -0.02741 -0.03857 -0.01407 152 18 C 1S 0.15526 -0.29129 -0.11645 -0.17104 153 2S -0.79311 1.32733 0.58068 0.43158 154 2PX 0.05400 -0.05422 -0.04237 0.02026 155 2PY 0.02481 0.05011 0.01608 -0.00943 156 2PZ 0.05706 -0.03208 -0.00605 -0.00112 157 3S -1.21457 2.29782 1.01272 3.92833 158 3PX -0.17611 0.15606 0.15113 0.65357 159 3PY -0.10609 -0.32364 -0.04790 -0.64125 160 3PZ -0.15377 -0.00266 -0.05632 0.75043 161 4XX 0.63585 -1.02428 -0.43240 -0.51985 162 4YY 0.53520 -1.17907 -0.50528 -0.59587 163 4ZZ 0.65670 -1.01198 -0.42288 -0.54987 164 4XY 0.08117 -0.00030 -0.03827 -0.09694 165 4XZ 0.08038 0.02243 -0.03033 -0.06898 166 4YZ 0.07671 -0.02081 0.00179 -0.09887 167 19 H 1S -0.00558 0.02204 0.00315 -0.13581 168 2S 0.14829 -0.27641 -0.04641 -0.15726 169 20 H 1S -0.01558 -0.01872 -0.01556 -0.11011 170 2S 0.16987 -0.32372 -0.21082 -0.09247 171 21 C 1S 0.15449 0.29151 0.11676 0.17097 172 2S -0.78901 -1.32827 -0.58198 -0.43135 173 2PX 0.05389 0.05428 0.04249 -0.02024 174 2PY -0.02489 0.05017 0.01613 -0.00948 175 2PZ 0.05701 0.03212 0.00606 0.00103 176 3S -1.21041 -2.29959 -1.01498 -3.92783 177 3PX -0.17619 -0.15618 -0.15148 -0.65388 178 3PY 0.10629 -0.32364 -0.04767 -0.64246 179 3PZ -0.15447 0.00271 0.05639 -0.74854 180 4XX 0.63327 1.02511 0.43362 0.51968 181 4YY 0.53162 1.17977 0.50623 0.59530 182 4ZZ 0.65392 1.01294 0.42408 0.54990 183 4XY -0.08108 -0.00051 -0.03833 -0.09697 184 4XZ 0.08062 -0.02236 0.03042 0.06920 185 4YZ -0.07642 -0.02126 0.00157 -0.09877 186 22 H 1S -0.01551 0.01869 0.01552 0.11004 187 2S 0.16880 0.32372 0.21133 0.09279 188 23 H 1S -0.00543 -0.02201 -0.00319 0.13588 189 2S 0.14770 0.27673 0.04666 0.15702 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32756 3 2PX 0.00140 -0.00251 0.35513 4 2PY -0.00096 -0.00037 -0.00139 0.41443 5 2PZ -0.00131 -0.00543 0.03125 -0.00022 0.40212 6 3S -0.15830 0.24227 -0.00288 -0.01316 0.04226 7 3PX -0.00114 0.00315 0.21933 -0.01070 -0.03526 8 3PY -0.00252 0.01346 -0.02694 0.13646 0.00081 9 3PZ -0.00982 0.03047 -0.04208 0.01213 0.12271 10 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00346 11 4YY -0.01694 -0.00309 -0.00127 -0.01322 0.00405 12 4ZZ -0.01781 -0.00166 0.00662 0.01343 -0.00168 13 4XY -0.00134 0.00253 0.00125 0.00161 0.00728 14 4XZ -0.00350 0.00742 -0.00288 0.00739 0.00685 15 4YZ -0.00175 0.00281 0.00874 0.00076 0.01435 16 2 C 1S 0.01820 -0.03656 0.01019 -0.03656 0.07345 17 2S -0.03388 0.06338 -0.01987 0.07628 -0.14778 18 2PX -0.01249 0.02892 0.18251 0.00841 -0.12430 19 2PY 0.03910 -0.07801 -0.00823 -0.05051 0.15351 20 2PZ -0.06922 0.14405 -0.15749 0.15675 -0.18259 21 3S -0.01204 0.03991 -0.00242 0.05271 -0.16229 22 3PX 0.00123 -0.00104 0.13406 -0.00026 -0.05753 23 3PY 0.01122 -0.02912 -0.01790 -0.00604 0.06272 24 3PZ -0.01451 0.03847 -0.08770 0.07184 -0.04947 25 4XX 0.00274 -0.00570 0.00647 -0.00276 0.00709 26 4YY 0.00162 -0.00338 0.00019 -0.01231 0.00175 27 4ZZ -0.00434 0.00759 -0.00512 0.00899 0.00394 28 4XY 0.00115 -0.00233 -0.00458 0.00025 0.00387 29 4XZ -0.00133 0.00237 0.01199 0.00174 -0.00222 30 4YZ 0.00435 -0.00870 0.00393 0.00307 0.00980 31 3 C 1S -0.00341 0.00805 -0.00517 -0.01241 -0.00306 32 2S 0.00799 -0.01931 0.01247 0.03303 0.00918 33 2PX 0.00012 0.00051 -0.02110 -0.00145 0.00884 34 2PY 0.01144 -0.02692 0.00681 0.03370 0.00518 35 2PZ 0.00945 -0.03037 0.01519 0.03576 0.01471 36 3S 0.00707 -0.01924 0.03010 0.02496 0.04785 37 3PX 0.00155 -0.00071 -0.03302 0.01267 0.01348 38 3PY 0.00344 -0.00956 0.01635 -0.00504 0.00177 39 3PZ 0.00614 -0.01690 0.02824 0.02796 0.01866 40 4XX 0.00018 -0.00032 -0.00004 0.00146 0.00054 41 4YY -0.00185 0.00429 0.00019 -0.00990 -0.00142 42 4ZZ 0.00103 -0.00218 -0.00230 0.00350 0.00132 43 4XY -0.00017 0.00048 0.00265 -0.00131 -0.00153 44 4XZ 0.00043 -0.00068 0.00707 0.00077 -0.00333 45 4YZ -0.00122 0.00226 -0.00036 -0.00716 -0.00061 46 4 C 1S 0.01657 -0.03200 0.00528 0.07761 -0.00245 47 2S -0.03200 0.05429 -0.00501 -0.16009 0.00897 48 2PX 0.00535 -0.00516 0.15912 0.00498 -0.06116 49 2PY -0.07761 0.16010 -0.00455 -0.31360 0.00729 50 2PZ -0.00237 0.00882 -0.06114 -0.00702 0.03633 51 3S -0.00528 0.03319 -0.06253 -0.12727 -0.01558 52 3PX 0.00337 -0.00534 0.10964 -0.00891 -0.03494 53 3PY -0.01369 0.04242 -0.01065 -0.09236 0.00480 54 3PZ 0.00239 -0.01066 -0.02029 -0.02052 0.04579 55 4XX 0.00227 -0.00499 0.00124 0.00696 0.00063 56 4YY -0.00698 0.01226 0.00004 -0.00598 -0.00108 57 4ZZ 0.00297 -0.00672 0.00035 0.01109 -0.00036 58 4XY -0.00004 0.00009 0.01330 -0.00060 0.00048 59 4XZ 0.00043 -0.00120 0.00054 0.00204 -0.00043 60 4YZ -0.00024 -0.00027 0.00001 0.00123 0.01310 61 5 H 1S -0.06046 0.11437 0.10762 0.13148 0.20422 62 2S -0.01306 0.02613 0.10357 0.11590 0.18739 63 6 H 1S 0.01228 -0.02561 -0.00304 0.04305 -0.02283 64 2S 0.01413 -0.02480 -0.01692 0.08406 -0.04852 65 7 C 1S -0.00147 0.00122 0.00411 -0.00076 -0.00341 66 2S 0.00106 -0.00454 -0.01445 0.00062 0.01438 67 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02130 68 2PY 0.00050 -0.00143 -0.00664 0.00325 0.00219 69 2PZ 0.00468 -0.01528 -0.00157 0.00048 0.01565 70 3S 0.00628 0.00377 -0.02064 0.00925 -0.00715 71 3PX -0.00386 0.01646 0.02049 -0.00478 -0.03436 72 3PY 0.00121 -0.01053 0.00788 -0.00269 0.01735 73 3PZ 0.00700 -0.00537 -0.00981 0.00209 -0.00170 74 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 75 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 76 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00155 77 4XY 0.00007 0.00025 -0.00514 0.00108 0.00182 78 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00302 79 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 80 8 H 1S -0.00108 0.00302 -0.02316 0.00382 0.00499 81 2S -0.00148 0.00769 -0.03343 0.00291 -0.00290 82 9 C 1S -0.00081 0.00203 0.00962 -0.00215 -0.00592 83 2S 0.00108 -0.00181 -0.02494 0.00411 0.01177 84 2PX -0.00283 0.00628 0.07958 -0.01583 -0.04178 85 2PY 0.00030 -0.00018 0.00867 -0.00475 -0.00046 86 2PZ 0.00256 -0.00486 -0.07390 0.01327 0.03682 87 3S 0.00322 -0.01718 -0.02587 0.00655 0.04044 88 3PX -0.00175 0.00019 0.07625 -0.02016 -0.03050 89 3PY 0.00071 -0.00701 0.03389 -0.00769 -0.00100 90 3PZ 0.00133 -0.00757 -0.04357 0.00502 0.03446 91 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 92 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 93 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 94 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 95 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 96 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 97 10 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 98 2S -0.00046 -0.00318 0.04093 -0.01067 -0.01042 99 11 H 1S -0.00834 0.01853 -0.00152 -0.03521 -0.00163 100 2S -0.01169 0.02553 0.00353 -0.06912 -0.01167 101 12 H 1S 0.01202 -0.02505 -0.00094 -0.03528 0.02661 102 2S 0.01331 -0.02557 -0.00971 -0.07176 0.04543 103 13 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 104 2S 0.00099 -0.00335 -0.01490 -0.00050 0.00319 105 2PX -0.00076 0.01200 0.02455 0.00147 -0.00916 106 2PY -0.00049 0.00000 0.00755 -0.00366 -0.00454 107 2PZ -0.00063 -0.01548 -0.01403 -0.00533 -0.00170 108 3S -0.00251 -0.00867 -0.03774 -0.00003 0.02600 109 3PX 0.00044 0.00850 0.01224 0.00192 -0.00782 110 3PY 0.00028 0.00156 0.01624 -0.00301 -0.01027 111 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00548 112 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 113 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 114 4ZZ -0.00011 0.00126 0.00154 0.00018 -0.00168 115 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 116 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 117 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00008 118 14 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00129 119 2S 0.00045 -0.00093 -0.01070 0.00231 0.00344 120 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 121 2PY 0.00002 0.00104 0.01260 -0.00062 -0.00512 122 2PZ 0.00044 0.00038 -0.00407 -0.00065 -0.00103 123 3S 0.00163 -0.00175 -0.00663 0.00142 0.00526 124 3PX -0.00074 0.00010 -0.02491 0.00073 0.00664 125 3PY -0.00013 0.00005 0.01586 -0.00147 -0.00356 126 3PZ 0.00020 -0.00051 -0.00434 -0.00234 -0.00295 127 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 128 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 129 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 130 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 131 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 132 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 133 15 H 1S -0.00043 -0.00223 0.00288 -0.00129 -0.00121 134 2S -0.00064 -0.00290 0.02266 -0.00475 -0.01121 135 16 H 1S 0.00050 0.00107 -0.00437 0.00073 0.00111 136 2S 0.00031 0.00287 0.01398 0.00268 -0.00045 137 17 O 1S 0.00017 -0.00032 -0.00064 -0.00007 0.00055 138 2S 0.00030 -0.00040 0.00314 -0.00067 -0.00034 139 2PX 0.00063 0.00049 -0.02007 0.00058 0.01189 140 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 141 2PZ -0.00118 0.00071 0.02971 -0.00331 -0.01573 142 3S -0.00277 0.00563 -0.00737 0.00386 -0.00663 143 3PX 0.00096 -0.00147 -0.01782 0.00060 0.01388 144 3PY -0.00088 0.00020 -0.00989 0.00306 0.00115 145 3PZ -0.00123 0.00052 0.03368 -0.00485 -0.01599 146 4XX 0.00038 -0.00036 -0.00241 0.00028 0.00143 147 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 148 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 149 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 150 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 151 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 152 18 C 1S -0.00306 0.00583 -0.00800 0.00176 -0.01007 153 2S 0.00645 -0.01547 0.01868 -0.00609 0.02653 154 2PX 0.00664 -0.01796 -0.01459 -0.00153 0.04034 155 2PY 0.00145 -0.00336 0.00706 0.00385 0.00508 156 2PZ 0.01299 -0.03365 0.02312 -0.01217 0.03952 157 3S 0.00807 -0.01543 0.07167 0.00873 0.03255 158 3PX 0.00507 -0.01254 -0.00724 0.01114 0.03979 159 3PY 0.00350 -0.00783 0.01740 0.00439 0.01677 160 3PZ 0.00772 -0.01717 0.00501 -0.00142 0.02932 161 4XX 0.00040 -0.00111 0.00869 -0.00080 -0.00240 162 4YY 0.00066 -0.00161 0.00031 -0.00172 0.00374 163 4ZZ -0.00193 0.00383 -0.00969 0.00408 -0.00456 164 4XY 0.00036 -0.00095 -0.00074 -0.00158 0.00272 165 4XZ -0.00028 0.00057 -0.00041 0.00098 -0.00335 166 4YZ 0.00043 -0.00131 -0.00133 -0.00070 0.00275 167 19 H 1S 0.00145 -0.00210 0.03904 -0.00244 -0.01317 168 2S 0.00148 -0.00232 0.03687 0.00135 -0.01428 169 20 H 1S -0.00765 0.01861 -0.02818 0.01504 -0.01739 170 2S -0.01116 0.02682 -0.07209 0.02249 -0.02834 171 21 C 1S -0.00268 0.00519 -0.00449 -0.00370 -0.00385 172 2S 0.00478 -0.00902 0.01319 0.00693 0.00530 173 2PX 0.00575 -0.00900 0.01475 0.01712 0.00023 174 2PY 0.00392 -0.00926 -0.01087 -0.01169 0.02809 175 2PZ 0.00544 -0.01010 0.01766 0.01849 -0.00083 176 3S 0.01276 -0.02470 0.01192 0.02742 0.02147 177 3PX 0.00400 -0.00651 0.00228 0.02114 -0.00157 178 3PY 0.00322 -0.00783 -0.02236 -0.00753 0.02814 179 3PZ 0.00299 -0.00541 -0.00006 0.01410 0.00020 180 4XX -0.00003 0.00016 -0.00104 0.00096 0.00004 181 4YY -0.00013 0.00027 0.00171 -0.00189 0.00034 182 4ZZ -0.00007 -0.00014 -0.00006 0.00125 -0.00056 183 4XY 0.00012 -0.00054 -0.00063 0.00034 0.00079 184 4XZ 0.00034 -0.00061 0.00073 0.00126 -0.00052 185 4YZ 0.00016 -0.00069 0.00022 -0.00093 0.00099 186 22 H 1S -0.00055 0.00025 0.00218 -0.00239 -0.00167 187 2S -0.00112 0.00004 -0.00429 -0.00404 0.00328 188 23 H 1S -0.00129 0.00194 -0.00671 0.00025 -0.00058 189 2S -0.00202 0.00358 -0.02595 0.00481 0.00549 6 7 8 9 10 6 3S 0.23662 7 3PX -0.00650 0.14682 8 3PY -0.00803 -0.02132 0.05805 9 3PZ 0.02202 -0.04330 0.01308 0.05817 10 4XX -0.00858 -0.00095 0.00047 0.00024 0.00073 11 4YY -0.00279 -0.00121 -0.00303 0.00086 0.00012 12 4ZZ 0.00016 0.00368 0.00273 -0.00118 0.00023 13 4XY 0.00508 -0.00039 -0.00046 0.00152 -0.00013 14 4XZ 0.00602 -0.00244 0.00263 0.00329 -0.00011 15 4YZ 0.00535 0.00323 -0.00013 0.00261 0.00002 16 2 C 1S 0.00946 -0.00715 -0.00664 0.00572 0.00197 17 2S 0.01600 0.00749 0.01371 -0.03329 -0.00391 18 2PX 0.01400 0.12107 -0.00593 -0.06027 -0.00460 19 2PY -0.09100 -0.02347 0.00962 0.05151 0.00268 20 2PZ 0.06290 -0.07219 0.08824 -0.01041 -0.00488 21 3S -0.02053 0.01944 0.00712 -0.03124 -0.00338 22 3PX 0.00535 0.08768 -0.01718 -0.03953 -0.00207 23 3PY -0.01668 -0.01806 0.00193 0.01563 0.00127 24 3PZ 0.00406 -0.04372 0.04171 0.00711 -0.00047 25 4XX -0.00163 0.00328 -0.00218 0.00056 0.00031 26 4YY -0.00547 0.00019 -0.00297 0.00071 -0.00004 27 4ZZ 0.00806 -0.00416 0.00397 0.00238 -0.00013 28 4XY -0.00182 -0.00307 -0.00027 0.00168 0.00014 29 4XZ 0.00125 0.00835 -0.00079 -0.00240 -0.00009 30 4YZ -0.00541 0.00080 -0.00011 0.00183 0.00041 31 3 C 1S -0.00219 0.00079 -0.00503 0.00764 -0.00014 32 2S -0.01800 0.00484 0.01555 -0.00396 0.00036 33 2PX -0.00509 -0.02907 0.01316 0.01653 0.00091 34 2PY -0.08498 -0.00009 0.04883 -0.00311 0.00028 35 2PZ 0.04256 -0.00316 -0.01171 -0.04322 -0.00089 36 3S -0.00700 0.00549 0.01195 0.00646 0.00071 37 3PX -0.02000 -0.02961 0.02140 0.02110 0.00118 38 3PY -0.02323 0.00541 0.00734 -0.00346 -0.00002 39 3PZ 0.02046 0.01331 -0.00760 -0.02030 -0.00015 40 4XX -0.00182 -0.00032 0.00179 0.00101 0.00010 41 4YY 0.00642 0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 -0.00170 0.00134 -0.00003 0.00002 43 4XY 0.00039 0.00147 -0.00021 -0.00093 -0.00005 44 4XZ -0.00340 0.00530 0.00078 -0.00191 0.00005 45 4YZ 0.00409 -0.00031 -0.00248 -0.00173 -0.00019 46 4 C 1S -0.00528 0.00336 0.01369 0.00237 0.00227 47 2S 0.03318 -0.00530 -0.04243 -0.01061 -0.00499 48 2PX -0.06260 0.10962 0.01082 -0.02034 0.00127 49 2PY 0.12719 0.00908 -0.09231 0.02064 -0.00696 50 2PZ -0.01573 -0.03494 -0.00470 0.04579 0.00064 51 3S -0.00851 -0.03448 -0.01715 0.00086 -0.00356 52 3PX -0.03447 0.07523 0.00233 -0.01982 0.00082 53 3PY 0.01713 -0.00226 -0.01732 0.01294 -0.00164 54 3PZ 0.00082 -0.01980 -0.01293 0.01830 0.00020 55 4XX -0.00357 0.00081 0.00164 0.00021 0.00030 56 4YY 0.01150 0.00058 -0.00273 0.00086 -0.00045 57 4ZZ -0.00851 -0.00037 0.00482 0.00040 0.00033 58 4XY 0.00172 0.00840 -0.00184 -0.00254 -0.00007 59 4XZ -0.00213 0.00080 0.00051 -0.00078 -0.00002 60 4YZ 0.00432 -0.00212 -0.00016 0.00298 0.00010 61 5 H 1S 0.11163 0.03750 0.03860 0.06085 -0.00204 62 2S 0.05136 0.03640 0.02573 0.04160 0.00088 63 6 H 1S -0.06018 0.00164 0.01990 0.00235 0.00081 64 2S -0.06560 -0.00209 0.03591 0.00207 0.00147 65 7 C 1S 0.00180 0.00602 -0.00355 -0.00326 -0.00073 66 2S -0.00136 -0.01485 0.00374 0.01037 0.00068 67 2PX -0.02216 0.02982 0.00270 -0.00665 0.00075 68 2PY 0.01119 -0.01358 0.00680 0.00132 0.00005 69 2PZ 0.00471 -0.01379 -0.00871 0.01234 -0.00027 70 3S 0.00524 -0.02065 0.00408 0.01023 0.00014 71 3PX -0.01599 0.02876 0.00354 -0.01175 -0.00002 72 3PY -0.00057 -0.00180 -0.00221 0.00330 0.00001 73 3PZ 0.00405 -0.01373 -0.00168 0.00581 -0.00049 74 4XX -0.00201 0.00154 -0.00031 0.00088 -0.00008 75 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 76 4ZZ 0.00263 0.00164 -0.00033 -0.00228 0.00003 77 4XY -0.00148 -0.00405 0.00142 0.00286 0.00001 78 4XZ 0.00013 -0.00434 0.00108 0.00204 0.00014 79 4YZ -0.00004 0.00457 -0.00176 -0.00225 -0.00004 80 8 H 1S 0.00794 -0.01781 0.01073 0.00168 0.00048 81 2S 0.00753 -0.02039 0.01379 0.00015 0.00043 82 9 C 1S 0.00054 0.00685 0.00001 -0.00509 -0.00013 83 2S 0.00016 -0.01759 0.00210 0.00931 0.00020 84 2PX 0.01600 0.06938 -0.02334 -0.04606 -0.00029 85 2PY -0.01383 0.01264 -0.00346 -0.00077 0.00023 86 2PZ -0.01088 -0.06698 0.02403 0.03742 0.00057 87 3S -0.01580 -0.02586 0.00756 0.02019 0.00058 88 3PX 0.01135 0.06197 -0.02271 -0.03709 -0.00019 89 3PY -0.00543 0.02749 -0.00856 -0.01204 -0.00002 90 3PZ -0.00496 -0.04224 0.01207 0.02567 0.00055 91 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 92 4YY 0.00002 -0.00038 -0.00041 0.00062 0.00001 93 4ZZ 0.00079 0.00298 -0.00042 -0.00198 -0.00004 94 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 95 4XZ 0.00195 -0.00053 -0.00066 -0.00062 -0.00002 96 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 97 10 H 1S 0.00977 0.01279 -0.00786 -0.00833 -0.00030 98 2S 0.01499 0.03175 -0.01638 -0.01832 -0.00041 99 11 H 1S 0.05322 0.00064 -0.03276 0.00183 -0.00046 100 2S 0.05941 0.00554 -0.04660 -0.00342 -0.00112 101 12 H 1S -0.05395 -0.00252 -0.00017 0.01404 -0.00033 102 2S -0.05132 -0.00956 -0.00649 0.02118 0.00003 103 13 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 104 2S -0.00728 -0.00501 -0.00105 0.00429 0.00029 105 2PX -0.02293 0.00604 0.00431 0.01170 -0.00189 106 2PY -0.00485 0.01112 -0.00434 -0.00848 -0.00082 107 2PZ 0.05103 0.00747 -0.01534 -0.03935 0.00110 108 3S -0.00295 -0.01930 -0.00177 0.00849 0.00056 109 3PX -0.01865 -0.00008 0.00417 0.01151 -0.00131 110 3PY -0.00430 0.01576 -0.00375 -0.00898 -0.00067 111 3PZ 0.03325 0.00945 -0.01007 -0.02898 0.00087 112 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 113 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 114 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 115 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 116 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 117 4YZ -0.00217 0.00051 0.00048 0.00128 -0.00002 118 14 C 1S 0.00094 0.00299 -0.00022 -0.00183 -0.00009 119 2S 0.00127 -0.01039 0.00173 0.00465 0.00005 120 2PX -0.00186 0.00524 -0.00230 -0.00313 -0.00001 121 2PY 0.00091 0.00691 -0.00235 -0.00255 -0.00017 122 2PZ -0.00741 -0.00286 -0.00161 0.00213 0.00037 123 3S 0.00125 -0.00936 0.00195 0.00540 0.00004 124 3PX -0.00034 -0.01782 0.00138 0.00727 -0.00007 125 3PY 0.00330 0.00997 -0.00365 -0.00532 -0.00030 126 3PZ 0.00189 0.00052 -0.00216 -0.00402 0.00023 127 4XX 0.00160 0.00123 -0.00034 -0.00156 0.00007 128 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 129 4ZZ -0.00114 -0.00005 0.00003 0.00055 0.00000 130 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 131 4XZ -0.00143 -0.00114 0.00035 0.00146 0.00000 132 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 133 15 H 1S 0.00697 0.00701 -0.00193 -0.00764 0.00009 134 2S 0.01044 0.02740 -0.00598 -0.02101 0.00027 135 16 H 1S -0.00791 -0.00602 0.00032 0.00599 0.00017 136 2S -0.01358 0.00450 0.00105 0.00646 0.00001 137 17 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 138 2S 0.00640 0.00155 -0.00105 -0.00568 -0.00030 139 2PX -0.00847 -0.02169 0.00216 0.01799 -0.00010 140 2PY 0.00832 -0.00126 0.00103 -0.00502 -0.00007 141 2PZ -0.01139 0.03541 0.00045 -0.01212 -0.00015 142 3S 0.00586 -0.00152 0.00014 -0.00464 -0.00071 143 3PX -0.00554 -0.02051 0.00225 0.01526 0.00000 144 3PY 0.00720 -0.00685 0.00142 -0.00110 -0.00011 145 3PZ -0.00623 0.03488 -0.00285 -0.01447 -0.00016 146 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 147 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 148 4ZZ -0.00001 0.00210 -0.00084 -0.00107 -0.00001 149 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 150 4XZ 0.00034 -0.00041 -0.00016 0.00001 -0.00001 151 4YZ -0.00041 0.00051 0.00018 0.00003 -0.00001 152 18 C 1S 0.00444 -0.00641 0.00522 -0.00358 -0.00080 153 2S -0.01030 0.01376 -0.00968 0.00673 0.00130 154 2PX 0.01306 -0.02222 -0.01513 -0.00044 0.00055 155 2PY 0.01031 0.00644 0.00584 -0.00696 0.00089 156 2PZ -0.02960 0.01984 -0.03845 0.01135 0.00258 157 3S 0.01324 0.04952 -0.02280 -0.00726 0.00150 158 3PX 0.00854 -0.01467 -0.00355 0.00516 0.00067 159 3PY -0.00847 0.01146 0.00722 -0.00015 0.00085 160 3PZ -0.00546 0.00461 -0.01771 0.00545 0.00143 161 4XX -0.00076 0.00586 -0.00178 -0.00163 -0.00001 162 4YY -0.00258 -0.00026 -0.00013 0.00133 0.00005 163 4ZZ 0.00336 -0.00567 0.00314 -0.00042 -0.00011 164 4XY 0.00144 -0.00150 -0.00105 -0.00007 0.00001 165 4XZ 0.00060 0.00017 -0.00100 -0.00128 -0.00005 166 4YZ -0.00063 -0.00078 -0.00167 0.00106 0.00009 167 19 H 1S -0.01501 0.03447 -0.00224 -0.00080 0.00050 168 2S -0.01375 0.02834 -0.00080 -0.00006 0.00001 169 20 H 1S 0.02090 -0.01984 0.02577 -0.00544 -0.00086 170 2S 0.02505 -0.04662 0.03335 -0.00233 -0.00103 171 21 C 1S 0.01310 -0.00381 -0.00348 -0.00236 -0.00035 172 2S -0.02268 0.00986 0.00517 0.00298 0.00054 173 2PX -0.06532 0.02460 0.01165 0.01822 0.00036 174 2PY -0.01723 -0.01249 -0.00779 0.01601 -0.00008 175 2PZ -0.04678 0.01384 0.02513 0.00409 0.00076 176 3S -0.06189 0.01099 0.02380 0.01166 0.00171 177 3PX -0.03593 0.00870 0.01074 0.01061 0.00035 178 3PY -0.01392 -0.01969 0.00107 0.01567 0.00006 179 3PZ -0.02408 0.00260 0.01505 0.00317 0.00046 180 4XX -0.00046 -0.00163 0.00205 0.00065 0.00006 181 4YY 0.00085 0.00143 -0.00180 0.00018 0.00000 182 4ZZ 0.00166 0.00045 -0.00058 -0.00151 -0.00007 183 4XY 0.00173 -0.00133 -0.00012 -0.00093 0.00001 184 4XZ -0.00292 0.00088 0.00124 0.00014 0.00001 185 4YZ -0.00025 0.00013 -0.00139 0.00026 0.00005 186 22 H 1S 0.01612 0.00418 -0.01295 -0.00566 -0.00017 187 2S 0.02477 -0.00016 -0.01709 -0.00730 -0.00039 188 23 H 1S 0.02356 -0.01370 0.00496 -0.00837 0.00027 189 2S 0.02298 -0.02958 0.00936 0.00073 0.00023 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ -0.00028 0.00016 0.00002 0.00070 15 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 16 2 C 1S 0.00122 -0.00362 0.00128 -0.00126 0.00482 17 2S -0.00334 0.00684 -0.00250 0.00244 -0.00896 18 2PX -0.00045 0.00426 0.00552 -0.00985 -0.00406 19 2PY 0.01327 -0.00905 -0.00057 -0.00317 -0.00232 20 2PZ -0.00354 -0.00330 -0.00434 0.00245 -0.00890 21 3S -0.00246 0.00651 -0.00289 -0.00010 -0.01073 22 3PX -0.00142 0.00442 0.00489 -0.00561 -0.00132 23 3PY 0.00390 -0.00289 0.00013 0.00001 -0.00061 24 3PZ -0.00120 -0.00262 -0.00337 0.00237 -0.00332 25 4XX -0.00012 0.00007 0.00022 -0.00014 0.00052 26 4YY 0.00096 -0.00069 -0.00013 -0.00045 -0.00038 27 4ZZ -0.00047 0.00016 0.00017 0.00046 0.00038 28 4XY 0.00005 -0.00002 0.00001 0.00021 -0.00005 29 4XZ -0.00026 0.00040 -0.00009 0.00017 0.00030 30 4YZ -0.00008 0.00032 0.00014 0.00007 0.00039 31 3 C 1S -0.00101 -0.00001 -0.00018 -0.00026 -0.00211 32 2S 0.00208 -0.00009 0.00030 0.00062 0.00444 33 2PX 0.00237 -0.00204 -0.00905 0.00203 0.00466 34 2PY 0.00429 -0.00060 -0.00091 0.00086 0.00634 35 2PZ 0.00263 0.00258 0.00719 0.00004 0.00605 36 3S 0.00178 0.00061 0.00033 0.00094 0.00699 37 3PX 0.00132 -0.00192 -0.00702 0.00234 0.00235 38 3PY 0.00120 0.00061 -0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 0.00025 0.00245 40 4XX -0.00014 0.00001 -0.00025 0.00002 -0.00016 41 4YY -0.00003 -0.00025 -0.00002 -0.00012 -0.00015 42 4ZZ 0.00017 0.00009 0.00023 -0.00001 -0.00012 43 4XY 0.00007 0.00001 -0.00017 -0.00005 0.00015 44 4XZ 0.00008 -0.00001 -0.00047 0.00007 0.00009 45 4YZ 0.00038 -0.00028 0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00005 0.00043 0.00025 47 2S 0.01226 -0.00672 -0.00011 -0.00120 0.00025 48 2PX 0.00001 0.00036 -0.01330 0.00056 -0.00001 49 2PY 0.00598 -0.01109 -0.00063 -0.00204 0.00120 50 2PZ -0.00111 -0.00033 -0.00048 -0.00042 -0.01310 51 3S 0.01149 -0.00851 -0.00174 -0.00212 -0.00434 52 3PX 0.00056 -0.00037 -0.00840 0.00081 0.00212 53 3PY 0.00273 -0.00483 -0.00185 -0.00050 -0.00017 54 3PZ 0.00085 0.00041 0.00254 -0.00078 -0.00298 55 4XX -0.00045 0.00033 0.00007 -0.00002 -0.00010 56 4YY -0.00015 -0.00011 0.00013 0.00013 -0.00006 57 4ZZ -0.00011 0.00033 -0.00030 0.00007 0.00003 58 4XY -0.00013 0.00030 0.00034 -0.00017 0.00044 59 4XZ 0.00013 0.00007 0.00016 0.00000 -0.00026 60 4YZ 0.00007 -0.00003 0.00044 0.00026 0.00091 61 5 H 1S -0.00396 0.00566 0.00596 0.00814 0.01199 62 2S -0.00347 0.00600 0.00553 0.00607 0.01153 63 6 H 1S 0.00186 0.00087 -0.00413 -0.00002 -0.00776 64 2S -0.00153 0.00200 -0.00449 0.00048 -0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 66 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 67 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 68 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 70 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 71 3PX 0.00135 -0.00275 -0.00429 0.00247 -0.00007 72 3PY 0.00028 0.00112 0.00220 -0.00125 0.00036 73 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 74 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 75 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 77 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 78 4XZ 0.00004 -0.00023 -0.00009 0.00012 -0.00001 79 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 81 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 82 9 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 83 2S 0.00011 -0.00016 0.00029 -0.00010 -0.00032 84 2PX 0.00034 -0.00074 -0.00042 0.00113 -0.00001 85 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 87 3S 0.00130 -0.00033 0.00078 -0.00070 0.00102 88 3PX 0.00030 -0.00037 -0.00032 0.00039 0.00091 89 3PY 0.00056 -0.00039 0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 91 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 92 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 94 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 95 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 96 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 98 2S -0.00052 0.00087 0.00233 -0.00077 0.00016 99 11 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 100 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 101 12 H 1S 0.00812 -0.00390 -0.00111 -0.00250 -0.00541 102 2S 0.00886 -0.00646 -0.00128 -0.00294 -0.00317 103 13 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 104 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 105 2PX 0.00082 0.00347 0.00193 -0.00084 -0.00022 106 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 107 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 108 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 109 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 110 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 111 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 112 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 113 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 114 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 115 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 116 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 117 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 118 14 C 1S 0.00002 -0.00012 -0.00007 0.00017 0.00003 119 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 120 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 121 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00028 122 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 123 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 124 3PX 0.00005 -0.00013 0.00075 -0.00012 -0.00037 125 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 126 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00013 127 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 128 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 129 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 130 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 131 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 132 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 133 15 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 134 2S -0.00060 -0.00197 -0.00113 0.00089 0.00011 135 16 H 1S 0.00029 0.00050 0.00017 -0.00019 0.00001 136 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 137 17 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 138 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 139 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 140 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 141 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 142 3S -0.00057 0.00027 0.00184 -0.00001 -0.00139 143 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 144 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 145 3PZ -0.00043 -0.00104 0.00053 0.00047 -0.00035 146 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 147 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 148 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 149 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 150 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 151 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 152 18 C 1S 0.00084 -0.00123 0.00009 -0.00097 -0.00088 153 2S -0.00166 0.00202 -0.00010 0.00212 0.00188 154 2PX -0.00297 0.00498 -0.00083 0.00441 0.00294 155 2PY -0.00122 0.00142 -0.00141 0.00174 0.00218 156 2PZ -0.00318 0.00489 -0.00065 0.00494 0.00270 157 3S -0.00462 0.00426 0.00152 0.00275 0.00348 158 3PX -0.00172 0.00267 0.00011 0.00256 0.00249 159 3PY 0.00016 0.00012 -0.00119 0.00113 0.00223 160 3PZ -0.00177 0.00201 0.00007 0.00265 0.00177 161 4XX -0.00013 0.00034 0.00024 -0.00028 0.00002 162 4YY 0.00035 -0.00027 -0.00006 -0.00006 -0.00004 163 4ZZ -0.00012 -0.00016 -0.00026 0.00023 -0.00020 164 4XY 0.00008 0.00007 -0.00006 0.00010 0.00004 165 4XZ -0.00025 0.00033 -0.00008 0.00020 -0.00006 166 4YZ 0.00006 0.00005 -0.00005 0.00018 0.00002 167 19 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 168 2S 0.00008 0.00050 0.00208 -0.00261 -0.00057 169 20 H 1S 0.00025 -0.00164 -0.00076 -0.00061 -0.00052 170 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 171 21 C 1S -0.00016 0.00006 0.00019 -0.00011 0.00014 172 2S 0.00029 -0.00012 -0.00042 0.00015 -0.00067 173 2PX -0.00029 0.00036 0.00099 -0.00019 -0.00117 174 2PY 0.00184 -0.00130 0.00100 -0.00036 0.00006 175 2PZ -0.00088 0.00025 -0.00074 0.00048 -0.00094 176 3S 0.00199 -0.00190 -0.00316 0.00127 -0.00103 177 3PX -0.00052 0.00053 0.00054 -0.00016 -0.00135 178 3PY 0.00223 -0.00173 0.00070 -0.00043 0.00022 179 3PZ -0.00037 -0.00022 -0.00025 0.00037 -0.00098 180 4XX 0.00001 -0.00005 -0.00043 0.00007 0.00011 181 4YY -0.00009 0.00003 0.00006 -0.00001 -0.00010 182 4ZZ 0.00003 0.00008 0.00040 -0.00004 0.00011 183 4XY -0.00007 0.00016 -0.00004 0.00014 0.00020 184 4XZ 0.00004 -0.00002 0.00000 0.00002 0.00009 185 4YZ -0.00002 0.00011 -0.00006 0.00013 0.00019 186 22 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 187 2S -0.00010 0.00099 0.00307 -0.00015 0.00105 188 23 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 189 2S -0.00045 0.00038 -0.00214 0.00074 0.00096 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.06108 0.32601 18 2PX -0.00137 -0.00135 0.34893 19 2PY -0.00186 -0.00372 0.01258 0.41138 20 2PZ -0.00409 0.00570 0.03322 -0.01964 0.39189 21 3S -0.19676 0.28866 0.04138 0.00162 0.00465 22 3PX -0.00513 0.00814 0.20162 -0.02641 -0.03981 23 3PY 0.00719 0.00824 -0.02143 0.13267 -0.01206 24 3PZ 0.00796 -0.01693 -0.04361 0.00316 0.16554 25 4XX -0.01164 -0.01269 0.00009 -0.00550 -0.00824 26 4YY -0.01845 0.00165 0.00440 0.02175 -0.00240 27 4ZZ -0.01376 -0.00746 -0.00382 -0.00996 0.00780 28 4XY -0.00144 0.00305 -0.00713 0.00231 -0.00298 29 4XZ -0.00268 0.00572 0.00068 -0.00586 -0.00627 30 4YZ 0.00106 -0.00231 -0.00357 0.00093 -0.01163 31 3 C 1S -0.00459 0.00658 0.00372 -0.01012 -0.00313 32 2S 0.00658 -0.01954 -0.00848 0.02795 0.01041 33 2PX 0.00370 -0.00843 -0.10394 0.02498 0.03143 34 2PY 0.01012 -0.02794 -0.02509 0.03608 0.01680 35 2PZ -0.00314 0.01042 0.03150 -0.01686 -0.05690 36 3S 0.02759 -0.02935 -0.01388 0.03314 -0.02659 37 3PX 0.00343 -0.00829 -0.09453 0.02858 0.04063 38 3PY 0.01020 -0.00625 -0.00784 -0.01050 -0.02202 39 3PZ -0.00253 0.00976 0.02869 -0.01663 -0.04659 40 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 43 4XY -0.00018 0.00039 0.00016 -0.00082 -0.00109 44 4XZ 0.00002 0.00048 -0.00135 -0.00009 0.00096 45 4YZ 0.00037 -0.00055 -0.00099 0.00066 -0.00217 46 4 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00946 47 2S 0.00805 -0.01931 0.00049 0.02689 -0.03039 48 2PX -0.00518 0.01251 -0.02110 -0.00685 0.01524 49 2PY 0.01240 -0.03301 0.00141 0.03366 -0.03576 50 2PZ -0.00308 0.00920 0.00883 -0.00518 0.01475 51 3S -0.00219 -0.01801 -0.00523 0.08501 0.04249 52 3PX 0.00079 0.00486 -0.02906 0.00002 -0.00316 53 3PY 0.00504 -0.01555 -0.01324 0.04884 0.01165 54 3PZ 0.00764 -0.00395 0.01658 0.00304 -0.04324 55 4XX -0.00014 0.00036 0.00089 -0.00028 -0.00088 56 4YY -0.00100 0.00207 0.00239 -0.00428 0.00261 57 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 58 4XY 0.00018 -0.00031 0.00906 -0.00090 -0.00719 59 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00005 60 4YZ 0.00211 -0.00444 -0.00467 0.00633 -0.00605 61 5 H 1S 0.01303 -0.02811 -0.00993 0.00379 -0.04387 62 2S 0.01856 -0.03297 -0.02489 -0.00042 -0.09601 63 6 H 1S -0.00745 0.01733 -0.00072 -0.01535 0.03356 64 2S -0.01207 0.02472 -0.00395 -0.03062 0.06996 65 7 C 1S -0.00178 0.00203 -0.01014 0.00431 0.00360 66 2S 0.00088 -0.01175 0.01510 -0.00317 -0.00711 67 2PX 0.00336 -0.00215 -0.09618 0.03272 0.05340 68 2PY 0.00036 -0.00342 0.02838 -0.01780 -0.01151 69 2PZ -0.00707 0.00895 0.08499 -0.02215 -0.05576 70 3S 0.01627 -0.00059 0.03825 -0.03809 0.00096 71 3PX -0.00364 0.00782 -0.05826 0.02308 0.04994 72 3PY -0.00002 -0.00570 0.03776 0.00622 -0.02706 73 3PZ 0.00155 0.00701 0.05987 -0.01612 -0.01993 74 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 75 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00098 76 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 77 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 78 4XZ 0.00108 -0.00262 -0.00601 0.00199 0.00294 79 4YZ -0.00072 0.00176 0.00142 0.00062 -0.00120 80 8 H 1S 0.00589 -0.01361 -0.02038 0.00125 0.02039 81 2S 0.00654 -0.01225 -0.04793 0.01066 0.04123 82 9 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 83 2S 0.00284 -0.00361 -0.00870 0.00684 0.00599 84 2PX -0.00614 0.01795 0.00239 -0.00664 -0.00500 85 2PY 0.00131 -0.00280 -0.01762 0.01471 0.00874 86 2PZ 0.00597 -0.01530 -0.01206 0.00694 0.00834 87 3S -0.00273 -0.01790 -0.00115 0.04083 -0.00820 88 3PX -0.00468 0.01284 0.00851 -0.00806 -0.02079 89 3PY -0.00257 -0.00144 0.01040 0.01209 -0.01392 90 3PZ 0.00230 -0.01588 -0.00857 0.00736 -0.00721 91 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 92 4YY 0.00014 -0.00010 0.00040 0.00008 -0.00049 93 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 94 4XY 0.00029 -0.00009 -0.00546 0.00216 0.00308 95 4XZ -0.00012 0.00031 0.00235 -0.00093 -0.00171 96 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 97 10 H 1S -0.00232 0.00538 0.01954 -0.00854 -0.01188 98 2S -0.00405 0.00722 0.03565 -0.01617 -0.03078 99 11 H 1S -0.00248 0.00754 0.00733 -0.00906 -0.00836 100 2S -0.00361 0.01354 0.02068 -0.02464 -0.02719 101 12 H 1S -0.05974 0.11313 0.03558 0.26355 -0.01534 102 2S -0.01318 0.02654 0.02575 0.24293 0.00110 103 13 O 1S -0.00086 0.00337 0.01007 -0.00120 -0.00238 104 2S 0.00268 -0.00668 -0.02194 0.00203 0.00741 105 2PX -0.00888 0.01756 0.06629 -0.01290 -0.02471 106 2PY 0.00038 0.00094 0.00083 -0.00423 -0.00145 107 2PZ 0.00866 -0.01316 -0.06211 0.01558 0.02921 108 3S 0.00060 -0.01743 -0.05590 0.00874 0.00522 109 3PX -0.00484 0.01408 0.05227 -0.01129 -0.01697 110 3PY -0.00011 0.00345 0.00649 -0.00474 -0.00071 111 3PZ 0.00749 -0.00983 -0.05300 0.01507 0.02888 112 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 113 4YY 0.00025 0.00059 -0.00045 0.00067 0.00093 114 4ZZ 0.00030 0.00092 -0.00040 -0.00036 0.00115 115 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 116 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 117 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 118 14 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 119 2S -0.00037 -0.00033 0.00788 -0.00138 -0.00187 120 2PX 0.00136 -0.00247 -0.01145 0.00154 0.00334 121 2PY -0.00231 0.00450 0.02132 -0.00326 -0.00769 122 2PZ -0.00019 0.00111 -0.00274 0.00074 0.00114 123 3S -0.00011 -0.00143 0.01461 -0.00083 -0.00543 124 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00393 125 3PY -0.00176 0.00297 0.02401 -0.00634 -0.01164 126 3PZ 0.00031 -0.00114 -0.01040 0.00088 0.00566 127 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 128 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 129 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 130 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 131 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 132 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 133 15 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 134 2S 0.00193 -0.00161 -0.02780 0.00339 0.00985 135 16 H 1S -0.00090 0.00132 0.00533 -0.00104 -0.00240 136 2S -0.00194 0.00386 0.01248 -0.00334 -0.00851 137 17 O 1S 0.00002 -0.00145 -0.00291 0.00133 0.00101 138 2S -0.00038 0.00283 0.00861 -0.00304 -0.00527 139 2PX 0.00122 -0.00717 -0.00226 0.00520 0.00203 140 2PY -0.00050 0.00170 0.00769 -0.00657 -0.00397 141 2PZ -0.00102 0.00620 -0.00799 0.00389 0.00417 142 3S 0.00101 0.00704 0.01491 -0.00945 0.00560 143 3PX 0.00036 -0.00720 0.00154 0.00443 -0.00311 144 3PY -0.00003 0.00141 0.00585 -0.00675 -0.00124 145 3PZ -0.00184 0.00706 -0.00301 0.00182 -0.00072 146 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00031 147 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 148 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 149 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 150 4XZ -0.00003 0.00020 0.00062 -0.00015 -0.00021 151 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 152 18 C 1S 0.01244 -0.02357 0.03604 0.03001 0.04415 153 2S -0.02396 0.03949 -0.07416 -0.05509 -0.09015 154 2PX -0.04788 0.10344 -0.10565 -0.09332 -0.15600 155 2PY -0.02379 0.04957 -0.08854 -0.03201 -0.07103 156 2PZ -0.04593 0.09407 -0.13898 -0.08305 -0.13092 157 3S 0.00573 0.02217 -0.05703 -0.11788 -0.11979 158 3PX -0.00940 0.03226 -0.05660 -0.04717 -0.07736 159 3PY -0.00509 0.00887 -0.04989 0.00324 -0.03356 160 3PZ -0.00844 0.03022 -0.07254 -0.04285 -0.05938 161 4XX -0.00123 0.00155 0.00791 -0.00281 -0.00507 162 4YY 0.00065 -0.00217 0.00159 0.00988 0.00163 163 4ZZ -0.00153 0.00225 -0.00636 -0.00274 0.00848 164 4XY -0.00307 0.00570 -0.00320 0.00242 -0.00651 165 4XZ -0.00455 0.00898 -0.00378 -0.00623 -0.00419 166 4YZ -0.00296 0.00535 -0.00634 0.00253 -0.00393 167 19 H 1S 0.00784 -0.02317 0.02369 0.00467 0.01468 168 2S 0.01198 -0.02844 0.06284 0.00794 0.01759 169 20 H 1S 0.00836 -0.01924 0.00780 0.00219 0.03479 170 2S 0.01324 -0.02578 -0.00590 0.01071 0.08286 171 21 C 1S -0.00188 0.00452 -0.00257 -0.00948 -0.00506 172 2S 0.00482 -0.00915 0.01152 0.01816 0.01178 173 2PX 0.00233 -0.01073 0.01514 0.00543 0.01073 174 2PY 0.01008 -0.02606 0.02637 0.03536 0.01527 175 2PZ 0.00332 -0.00978 0.00893 0.00622 0.01168 176 3S -0.00249 -0.01275 -0.02503 0.08001 0.03940 177 3PX -0.00057 -0.00524 0.01170 0.00079 0.01385 178 3PY 0.00694 -0.02184 0.01111 0.05360 0.01821 179 3PZ -0.00008 -0.00676 0.00004 0.00802 0.01469 180 4XX 0.00016 -0.00042 -0.00364 0.00128 0.00196 181 4YY -0.00049 0.00082 0.00065 -0.00190 -0.00248 182 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 183 4XY -0.00116 0.00265 -0.00330 -0.00360 -0.00441 184 4XZ 0.00026 -0.00086 0.00016 0.00083 0.00125 185 4YZ -0.00106 0.00215 -0.00485 -0.00280 -0.00362 186 22 H 1S -0.00413 0.01083 -0.00467 -0.01092 -0.01588 187 2S -0.00541 0.01201 -0.00034 -0.02102 -0.02861 188 23 H 1S -0.00198 0.00838 -0.02435 -0.00437 -0.00380 189 2S -0.00264 0.00789 -0.03231 -0.01228 -0.00472 21 22 23 24 25 21 3S 0.29345 22 3PX 0.03132 0.13464 23 3PY -0.00438 -0.02085 0.05431 24 3PZ -0.02124 -0.05105 0.00137 0.08687 25 4XX -0.01007 0.00215 -0.00209 -0.00292 0.00127 26 4YY 0.00408 0.00070 0.00643 -0.00125 -0.00040 27 4ZZ -0.00795 -0.00300 -0.00273 0.00383 0.00022 28 4XY 0.00190 -0.00335 0.00166 0.00000 -0.00012 29 4XZ 0.00466 0.00247 -0.00207 -0.00273 0.00009 30 4YZ -0.00248 -0.00016 0.00082 -0.00367 0.00033 31 3 C 1S 0.02760 0.00344 -0.01021 -0.00252 -0.00044 32 2S -0.02936 -0.00833 0.00627 0.00977 -0.00028 33 2PX -0.01388 -0.09450 0.00785 0.02864 -0.00117 34 2PY -0.03318 -0.02864 -0.01047 0.01664 -0.00089 35 2PZ -0.02654 0.04064 0.02200 -0.04664 0.00130 36 3S -0.04354 -0.01186 0.00695 -0.00803 0.00016 37 3PX -0.01188 -0.08214 0.00690 0.03537 -0.00162 38 3PY -0.00697 -0.00689 -0.01224 -0.00961 0.00008 39 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 40 4XX 0.00015 -0.00161 -0.00008 0.00069 0.00004 41 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 43 4XY 0.00049 -0.00040 -0.00061 -0.00088 0.00008 44 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 45 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 46 4 C 1S 0.00706 0.00155 -0.00343 0.00615 0.00018 47 2S -0.01922 -0.00072 0.00953 -0.01691 -0.00032 48 2PX 0.03002 -0.03301 -0.01629 0.02833 -0.00004 49 2PY -0.02487 -0.01269 -0.00512 -0.02791 -0.00146 50 2PZ 0.04790 0.01352 -0.00175 0.01868 0.00054 51 3S -0.00698 -0.02006 0.02322 0.02044 -0.00182 52 3PX 0.00544 -0.02961 -0.00539 0.01334 -0.00031 53 3PY -0.01195 -0.02144 0.00733 0.00761 -0.00178 54 3PZ 0.00649 0.02117 0.00344 -0.02032 0.00101 55 4XX 0.00071 0.00117 0.00002 -0.00014 0.00010 56 4YY 0.00177 0.00133 -0.00120 -0.00026 -0.00014 57 4ZZ 0.00062 -0.00191 -0.00061 0.00243 0.00001 58 4XY -0.00034 0.00702 -0.00063 -0.00475 0.00025 59 4XZ 0.00095 0.00233 -0.00008 0.00026 0.00002 60 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 61 5 H 1S -0.05138 0.00537 0.00706 -0.01815 0.00274 62 2S -0.05570 0.00627 0.00966 -0.03606 0.00426 63 6 H 1S 0.03976 -0.00069 -0.00617 0.02892 -0.00008 64 2S 0.04599 -0.00681 -0.01432 0.04557 -0.00094 65 7 C 1S 0.00643 0.00003 0.00140 0.00538 -0.00117 66 2S -0.00116 0.00217 -0.00541 -0.00888 0.00202 67 2PX 0.00330 -0.06343 0.00956 0.04566 -0.00413 68 2PY -0.00306 0.01667 0.00032 -0.02344 0.00259 69 2PZ 0.03654 0.06055 -0.02166 -0.04282 0.00356 70 3S 0.01383 0.01597 -0.01742 -0.01386 0.00247 71 3PX 0.00397 -0.04200 0.00783 0.03718 -0.00353 72 3PY -0.00071 0.02792 -0.00033 -0.02218 0.00196 73 3PZ 0.01977 0.03875 -0.01251 -0.02313 0.00187 74 4XX 0.00638 0.00378 -0.00275 -0.00391 -0.00016 75 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 76 4ZZ -0.00388 -0.00146 0.00224 0.00186 0.00014 77 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 78 4XZ -0.00234 -0.00457 0.00114 0.00211 0.00007 79 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 80 8 H 1S -0.02745 -0.02254 0.01067 0.00692 0.00073 81 2S -0.03271 -0.04295 0.01623 0.02355 -0.00068 82 9 C 1S -0.00191 0.00290 0.00119 -0.00259 0.00024 83 2S -0.00263 -0.00728 0.00027 0.00497 -0.00030 84 2PX -0.00496 0.01479 0.01265 0.00067 -0.00127 85 2PY -0.00303 -0.01431 -0.00280 0.01853 -0.00119 86 2PZ -0.00917 -0.02569 -0.00904 -0.00178 0.00139 87 3S -0.00976 -0.00297 0.00292 -0.00039 0.00013 88 3PX -0.00121 0.01706 0.00774 -0.00677 -0.00034 89 3PY -0.00635 0.01232 0.00362 -0.00139 0.00014 90 3PZ -0.00801 -0.01409 -0.00453 -0.00697 0.00142 91 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 92 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 93 4ZZ -0.00051 0.00053 0.00100 -0.00011 0.00000 94 4XY 0.00001 -0.00374 0.00080 0.00275 -0.00022 95 4XZ -0.00077 0.00235 0.00078 -0.00178 0.00009 96 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 97 10 H 1S 0.00796 0.02139 0.00248 -0.01045 0.00033 98 2S 0.00731 0.03644 0.00297 -0.02162 0.00129 99 11 H 1S 0.00683 0.00886 0.00887 -0.00708 0.00003 100 2S 0.01579 0.02054 0.00299 -0.01991 0.00000 101 12 H 1S 0.11155 0.00245 0.08501 -0.01085 -0.00811 102 2S 0.03260 -0.00818 0.07297 0.00329 -0.00547 103 13 O 1S 0.00143 0.00264 0.00206 -0.00641 0.00006 104 2S 0.00392 -0.00683 -0.00693 0.01294 -0.00008 105 2PX 0.04859 0.04555 -0.02802 -0.03114 -0.00327 106 2PY -0.02112 0.01177 -0.00713 0.01289 0.00016 107 2PZ -0.09200 -0.03833 0.05299 0.04293 0.00250 108 3S -0.02039 -0.02387 -0.00108 0.02507 -0.00019 109 3PX 0.04099 0.03460 -0.02401 -0.02363 -0.00191 110 3PY -0.00962 0.01155 -0.00609 0.00744 -0.00012 111 3PZ -0.06521 -0.03399 0.03852 0.03635 0.00158 112 4XX 0.00033 0.00301 -0.00034 -0.00159 0.00023 113 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 114 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 115 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 116 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 117 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 118 14 C 1S -0.00367 -0.00194 0.00126 0.00180 0.00012 119 2S 0.00581 0.00378 -0.00123 -0.00621 -0.00003 120 2PX -0.01152 -0.00375 0.00222 0.01194 0.00057 121 2PY 0.01391 0.01392 0.00027 -0.01121 -0.00046 122 2PZ 0.00543 -0.00370 -0.00570 0.00117 -0.00027 123 3S 0.00442 0.00693 -0.00087 -0.00892 0.00036 124 3PX -0.00018 -0.00162 -0.00248 0.00282 0.00001 125 3PY 0.00331 0.01831 -0.00133 -0.01092 0.00026 126 3PZ -0.00742 -0.00653 0.00362 0.00588 0.00012 127 4XX -0.00272 -0.00166 0.00214 0.00123 0.00011 128 4YY 0.00080 0.00111 -0.00082 -0.00030 -0.00008 129 4ZZ 0.00178 0.00019 -0.00126 -0.00036 -0.00006 130 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 131 4XZ 0.00331 0.00067 -0.00187 -0.00153 -0.00013 132 4YZ -0.00359 -0.00203 0.00136 0.00160 0.00013 133 15 H 1S -0.01617 -0.00532 0.01052 0.00919 0.00061 134 2S -0.02879 -0.01292 0.01945 0.01836 0.00067 135 16 H 1S 0.01208 0.00160 -0.00876 -0.00402 -0.00031 136 2S 0.02081 0.00652 -0.01473 -0.00776 -0.00056 137 17 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 138 2S -0.01157 0.00613 0.00614 -0.00470 0.00034 139 2PX 0.01273 -0.00676 -0.01513 0.00524 -0.00028 140 2PY -0.00838 0.00806 -0.00076 -0.00885 0.00028 141 2PZ -0.00217 0.00039 0.01148 0.00887 -0.00064 142 3S -0.00784 0.01129 0.00440 0.00200 -0.00003 143 3PX 0.00775 -0.00338 -0.01141 -0.00044 0.00008 144 3PY -0.00524 0.00640 -0.00116 -0.00584 0.00023 145 3PZ -0.00099 0.00406 0.00954 0.00421 -0.00059 146 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 147 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 148 4ZZ 0.00068 0.00124 -0.00035 -0.00071 -0.00001 149 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 150 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 151 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 152 18 C 1S 0.00109 0.00169 0.00483 0.00524 -0.00217 153 2S 0.01379 -0.01258 -0.01503 -0.01805 0.00325 154 2PX 0.06875 -0.04384 -0.00856 -0.05915 -0.00836 155 2PY 0.03184 -0.03961 -0.01136 -0.02978 0.00373 156 2PZ 0.09340 -0.03894 -0.01737 -0.04188 0.00580 157 3S -0.00958 0.01350 -0.02721 -0.03146 0.00541 158 3PX 0.01393 -0.02371 -0.00359 -0.02816 -0.00303 159 3PY 0.00120 -0.02545 -0.00176 -0.00869 0.00205 160 3PZ 0.02440 -0.02245 -0.00473 -0.01696 0.00314 161 4XX 0.00362 0.00668 -0.00209 -0.00403 0.00072 162 4YY -0.00154 -0.00046 0.00351 0.00121 -0.00030 163 4ZZ -0.00028 -0.00567 -0.00007 0.00431 -0.00057 164 4XY 0.00385 -0.00178 0.00226 -0.00329 -0.00043 165 4XZ 0.00793 -0.00102 -0.00120 -0.00202 -0.00031 166 4YZ 0.00519 -0.00285 0.00178 -0.00106 0.00007 167 19 H 1S -0.01005 0.02696 -0.01209 0.00691 0.00852 168 2S -0.00441 0.04471 -0.01396 -0.00201 0.00744 169 20 H 1S -0.03972 -0.00863 -0.00045 0.01727 -0.00315 170 2S -0.04433 -0.02832 0.00504 0.03716 -0.00459 171 21 C 1S 0.00064 -0.00005 -0.00297 -0.00496 0.00045 172 2S -0.00690 0.00391 0.00874 0.00964 -0.00095 173 2PX 0.01498 0.01465 -0.02170 0.02705 -0.00047 174 2PY -0.02631 0.01500 0.01262 0.01785 -0.00244 175 2PZ -0.01132 0.00690 -0.01254 0.01019 -0.00109 176 3S -0.00947 -0.02909 0.02683 0.03636 -0.00265 177 3PX 0.01044 0.00960 -0.01196 0.01675 0.00002 178 3PY -0.01954 0.00004 0.01614 0.01327 -0.00159 179 3PZ -0.00765 0.00017 -0.00303 0.01049 -0.00061 180 4XX -0.00069 -0.00402 0.00000 0.00059 -0.00003 181 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 182 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 183 4XY 0.00074 -0.00168 0.00002 -0.00246 -0.00019 184 4XZ -0.00067 0.00003 -0.00076 0.00127 -0.00006 185 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 186 22 H 1S 0.01437 0.00145 0.00437 -0.00937 0.00148 187 2S 0.01291 0.01134 0.00182 -0.01855 0.00239 188 23 H 1S -0.00718 -0.02213 0.00996 -0.01259 -0.00032 189 2S -0.00389 -0.02881 0.00252 -0.01208 -0.00043 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ -0.00034 -0.00007 -0.00002 0.00090 30 4YZ -0.00008 -0.00006 0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 32 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 33 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00098 34 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 35 2PZ -0.00176 0.00002 0.00109 0.00096 0.00218 36 3S 0.00059 0.00038 -0.00050 0.00045 0.00199 37 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 38 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 39 3PZ -0.00129 0.00006 0.00089 0.00148 0.00190 40 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 41 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 42 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 43 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 44 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 45 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 0.00042 0.00123 47 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00227 48 2PX 0.00017 -0.00229 -0.00264 0.00707 0.00037 49 2PY 0.00988 -0.00349 -0.00133 -0.00075 -0.00718 50 2PZ -0.00143 0.00131 0.00153 -0.00333 0.00062 51 3S 0.00641 -0.00234 -0.00040 -0.00340 -0.00411 52 3PX 0.00066 -0.00169 -0.00147 0.00530 0.00031 53 3PY 0.00506 -0.00134 -0.00022 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 55 4XX -0.00018 0.00002 0.00005 0.00005 0.00020 56 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00037 57 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 58 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 59 4XZ -0.00012 -0.00001 0.00006 0.00007 0.00005 60 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00658 0.00011 0.00402 0.00407 62 2S -0.00527 0.00407 0.00096 0.00382 0.00629 63 6 H 1S -0.00252 0.00052 0.00011 -0.00007 0.00104 64 2S -0.00366 0.00154 0.00001 -0.00003 0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 66 2S -0.00132 0.00004 -0.00072 -0.00281 0.00075 67 2PX 0.00200 -0.00061 0.00214 0.00600 -0.00200 68 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00120 -0.00182 -0.00182 0.00168 70 3S -0.00286 0.00018 -0.00121 -0.00360 0.00034 71 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 72 3PY 0.00003 -0.00085 -0.00008 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 74 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 75 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 77 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 78 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 79 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 80 8 H 1S -0.00118 0.00145 0.00043 -0.00289 -0.00033 81 2S -0.00045 0.00205 0.00066 -0.00206 -0.00099 82 9 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 83 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 84 2PX 0.00064 -0.00194 0.00123 0.00619 -0.00130 85 2PY 0.00103 -0.00082 -0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 87 3S 0.00170 0.00004 -0.00048 -0.00209 0.00116 88 3PX 0.00053 -0.00198 0.00049 0.00506 -0.00052 89 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 91 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 92 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 93 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 94 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 95 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 96 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 98 2S -0.00042 -0.00109 0.00013 0.00197 -0.00005 99 11 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 100 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 101 12 H 1S 0.01662 -0.01016 0.00236 -0.00185 -0.00065 102 2S 0.01575 -0.00812 0.00161 -0.00344 -0.00084 103 13 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 104 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 105 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 106 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 107 2PZ 0.00015 0.00078 0.00019 -0.00165 -0.00033 108 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 109 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 110 3PY 0.00010 -0.00035 -0.00010 0.00086 -0.00035 111 3PZ 0.00028 0.00031 0.00030 -0.00070 -0.00054 112 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 113 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 114 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 115 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 116 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 117 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 118 14 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 119 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 120 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 121 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 122 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 123 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 124 3PX -0.00014 0.00032 0.00004 -0.00112 -0.00004 125 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 126 3PZ 0.00009 0.00011 0.00030 0.00018 -0.00027 127 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 128 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 129 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 130 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 131 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 132 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 133 15 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 134 2S 0.00015 -0.00040 0.00043 0.00174 -0.00048 135 16 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 136 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 137 17 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 138 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 139 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 140 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 141 2PZ 0.00104 -0.00053 0.00061 0.00291 -0.00067 142 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 143 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00055 144 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 145 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 146 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 147 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 148 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 149 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 150 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 152 18 C 1S 0.00155 -0.00143 -0.00239 -0.00436 -0.00280 153 2S -0.00344 0.00169 0.00463 0.00808 0.00539 154 2PX -0.00281 0.00375 0.00337 0.00313 0.00632 155 2PY -0.00945 0.00316 -0.00342 0.00566 -0.00254 156 2PZ -0.00288 -0.00994 0.00554 0.00345 0.00441 157 3S -0.00723 0.00263 0.00422 0.01029 0.00642 158 3PX -0.00227 0.00258 0.00160 0.00109 0.00362 159 3PY -0.00366 0.00115 -0.00156 0.00312 -0.00078 160 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 161 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 162 4YY 0.00085 -0.00035 0.00017 -0.00032 0.00012 163 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 164 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 165 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 166 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 167 19 H 1S -0.00239 -0.00292 -0.00078 0.00298 -0.00156 168 2S -0.00167 -0.00322 -0.00205 0.00038 -0.00201 169 20 H 1S -0.00269 0.00876 -0.00196 0.00197 -0.00111 170 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 171 21 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 172 2S 0.00320 -0.00115 0.00142 -0.00021 0.00154 173 2PX 0.00069 -0.00134 0.00047 0.00108 0.00075 174 2PY 0.00809 -0.00240 0.00547 -0.00208 0.00492 175 2PZ 0.00084 -0.00022 0.00058 0.00078 0.00059 176 3S 0.00575 -0.00201 0.00197 -0.00036 0.00156 177 3PX -0.00023 -0.00031 0.00015 0.00028 0.00036 178 3PY 0.00556 -0.00156 0.00250 -0.00257 0.00195 179 3PZ 0.00031 0.00032 0.00042 0.00025 0.00006 180 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 181 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 182 4ZZ -0.00023 0.00002 -0.00012 0.00004 -0.00014 183 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 184 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 185 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 186 22 H 1S -0.00153 -0.00049 -0.00075 0.00039 -0.00062 187 2S -0.00248 -0.00055 -0.00054 0.00039 -0.00067 188 23 H 1S -0.00102 0.00150 -0.00086 -0.00039 -0.00054 189 2S -0.00202 0.00253 -0.00114 -0.00120 -0.00035 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX -0.00137 -0.00135 0.34897 34 2PY 0.00186 0.00372 -0.01261 0.41140 35 2PZ -0.00409 0.00570 0.03323 0.01966 0.39182 36 3S -0.19680 0.28871 0.04147 -0.00157 0.00458 37 3PX -0.00513 0.00815 0.20150 0.02643 -0.03981 38 3PY -0.00719 -0.00824 0.02146 0.13274 0.01203 39 3PZ 0.00798 -0.01694 -0.04363 -0.00316 0.16556 40 4XX -0.01165 -0.01268 0.00007 0.00550 -0.00826 41 4YY -0.01845 0.00165 0.00444 -0.02175 -0.00235 42 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00778 43 4XY 0.00144 -0.00305 0.00713 0.00234 0.00297 44 4XZ -0.00268 0.00572 0.00066 0.00585 -0.00629 45 4YZ -0.00106 0.00231 0.00356 0.00099 0.01163 46 4 C 1S 0.01819 -0.03387 -0.01246 -0.03918 -0.06918 47 2S -0.03656 0.06338 0.02885 0.07817 0.14398 48 2PX 0.01014 -0.01977 0.18245 0.00830 -0.15737 49 2PY 0.03663 -0.07643 -0.00831 -0.05080 -0.15704 50 2PZ 0.07342 -0.14770 -0.12415 -0.15375 -0.18229 51 3S 0.00948 0.01597 0.01391 0.09107 0.06285 52 3PX -0.00717 0.00752 0.12102 0.02351 -0.07215 53 3PY 0.00664 -0.01373 0.00597 0.00951 -0.08833 54 3PZ 0.00572 -0.03328 -0.06021 -0.05159 -0.01028 55 4XX 0.00197 -0.00391 -0.00459 -0.00269 -0.00489 56 4YY 0.00121 -0.00332 -0.00045 -0.01327 -0.00351 57 4ZZ -0.00361 0.00683 0.00424 0.00905 -0.00332 58 4XY -0.00128 0.00250 -0.00553 -0.00056 0.00434 59 4XZ -0.00125 0.00243 -0.00985 0.00316 0.00243 60 4YZ -0.00482 0.00897 0.00406 -0.00228 0.00891 61 5 H 1S -0.00745 0.01733 -0.00073 0.01538 0.03354 62 2S -0.01207 0.02472 -0.00396 0.03069 0.06993 63 6 H 1S 0.01303 -0.02811 -0.00994 -0.00384 -0.04387 64 2S 0.01856 -0.03297 -0.02492 0.00031 -0.09600 65 7 C 1S -0.00087 0.00340 0.00346 0.00462 -0.00224 66 2S 0.00284 -0.00362 -0.00872 -0.00685 0.00601 67 2PX -0.00615 0.01796 0.00239 0.00664 -0.00500 68 2PY -0.00131 0.00281 0.01763 0.01474 -0.00877 69 2PZ 0.00598 -0.01531 -0.01206 -0.00695 0.00835 70 3S -0.00273 -0.01790 -0.00114 -0.04084 -0.00819 71 3PX -0.00469 0.01286 0.00855 0.00808 -0.02083 72 3PY 0.00257 0.00144 -0.01042 0.01209 0.01394 73 3PZ 0.00230 -0.01590 -0.00854 -0.00737 -0.00723 74 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 75 4YY 0.00014 -0.00011 0.00039 -0.00009 -0.00049 76 4ZZ -0.00016 0.00093 -0.00006 0.00083 -0.00005 77 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 78 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 79 4YZ 0.00043 -0.00030 -0.00522 -0.00158 0.00311 80 8 H 1S -0.00232 0.00538 0.01952 0.00855 -0.01188 81 2S -0.00405 0.00722 0.03565 0.01618 -0.03082 82 9 C 1S -0.00178 0.00202 -0.01016 -0.00432 0.00362 83 2S 0.00088 -0.01176 0.01515 0.00319 -0.00714 84 2PX 0.00338 -0.00218 -0.09617 -0.03276 0.05349 85 2PY -0.00036 0.00340 -0.02837 -0.01782 0.01152 86 2PZ -0.00709 0.00897 0.08500 0.02219 -0.05585 87 3S 0.01627 -0.00058 0.03825 0.03811 0.00093 88 3PX -0.00364 0.00783 -0.05821 -0.02308 0.04998 89 3PY 0.00003 0.00570 -0.03773 0.00625 0.02708 90 3PZ 0.00155 0.00702 0.05984 0.01614 -0.01995 91 4XX -0.00145 0.00260 0.00449 0.00217 -0.00488 92 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 93 4ZZ -0.00002 -0.00077 -0.00197 -0.00005 0.00252 94 4XY -0.00061 0.00158 0.00189 -0.00082 -0.00154 95 4XZ 0.00108 -0.00262 -0.00602 -0.00200 0.00295 96 4YZ 0.00072 -0.00176 -0.00141 0.00062 0.00120 97 10 H 1S 0.00590 -0.01362 -0.02037 -0.00124 0.02041 98 2S 0.00656 -0.01226 -0.04792 -0.01063 0.04130 99 11 H 1S -0.05974 0.11313 0.03579 -0.26353 -0.01509 100 2S -0.01318 0.02653 0.02592 -0.24290 0.00134 101 12 H 1S -0.00248 0.00754 0.00731 0.00905 -0.00837 102 2S -0.00361 0.01354 0.02060 0.02462 -0.02720 103 13 O 1S 0.00002 -0.00146 -0.00290 -0.00133 0.00101 104 2S -0.00038 0.00284 0.00859 0.00304 -0.00526 105 2PX 0.00121 -0.00718 -0.00219 -0.00518 0.00200 106 2PY 0.00049 -0.00170 -0.00766 -0.00657 0.00397 107 2PZ -0.00102 0.00620 -0.00802 -0.00390 0.00419 108 3S 0.00101 0.00705 0.01485 0.00944 0.00561 109 3PX 0.00035 -0.00721 0.00160 -0.00441 -0.00313 110 3PY 0.00002 -0.00141 -0.00581 -0.00675 0.00124 111 3PZ -0.00184 0.00707 -0.00302 -0.00183 -0.00071 112 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 113 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 114 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 115 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 116 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 117 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 118 14 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 119 2S -0.00037 -0.00033 0.00787 0.00137 -0.00187 120 2PX 0.00136 -0.00248 -0.01144 -0.00153 0.00334 121 2PY 0.00231 -0.00451 -0.02132 -0.00325 0.00770 122 2PZ -0.00019 0.00111 -0.00275 -0.00073 0.00114 123 3S -0.00011 -0.00143 0.01459 0.00082 -0.00541 124 3PX 0.00091 -0.00222 -0.00300 -0.00133 0.00395 125 3PY 0.00177 -0.00297 -0.02402 -0.00634 0.01165 126 3PZ 0.00032 -0.00114 -0.01039 -0.00087 0.00566 127 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 128 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 129 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 130 4XY 0.00018 -0.00052 -0.00176 -0.00063 0.00084 131 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 132 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 133 15 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 134 2S 0.00193 -0.00161 -0.02776 -0.00338 0.00984 135 16 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 136 2S -0.00194 0.00386 0.01249 0.00334 -0.00853 137 17 O 1S -0.00087 0.00338 0.01007 0.00119 -0.00238 138 2S 0.00268 -0.00669 -0.02196 -0.00203 0.00742 139 2PX -0.00890 0.01758 0.06628 0.01291 -0.02474 140 2PY -0.00038 -0.00094 -0.00086 -0.00425 0.00146 141 2PZ 0.00867 -0.01317 -0.06208 -0.01558 0.02922 142 3S 0.00062 -0.01748 -0.05590 -0.00873 0.00523 143 3PX -0.00485 0.01410 0.05227 0.01129 -0.01700 144 3PY 0.00011 -0.00345 -0.00651 -0.00476 0.00072 145 3PZ 0.00750 -0.00984 -0.05297 -0.01508 0.02889 146 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 147 4YY 0.00025 0.00059 -0.00046 -0.00068 0.00094 148 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 149 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 150 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 151 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 152 18 C 1S -0.00188 0.00452 -0.00258 0.00947 -0.00507 153 2S 0.00482 -0.00915 0.01152 -0.01814 0.01181 154 2PX 0.00234 -0.01075 0.01518 -0.00542 0.01074 155 2PY -0.01007 0.02604 -0.02639 0.03531 -0.01528 156 2PZ 0.00332 -0.00981 0.00897 -0.00625 0.01171 157 3S -0.00250 -0.01275 -0.02491 -0.07998 0.03947 158 3PX -0.00056 -0.00525 0.01178 -0.00076 0.01382 159 3PY -0.00694 0.02183 -0.01118 0.05355 -0.01824 160 3PZ -0.00007 -0.00679 0.00012 -0.00809 0.01469 161 4XX 0.00016 -0.00041 -0.00365 -0.00128 0.00196 162 4YY -0.00049 0.00081 0.00066 0.00189 -0.00247 163 4ZZ -0.00026 0.00065 0.00200 0.00082 -0.00116 164 4XY 0.00117 -0.00266 0.00330 -0.00360 0.00442 165 4XZ 0.00026 -0.00086 0.00014 -0.00083 0.00124 166 4YZ 0.00106 -0.00214 0.00485 -0.00279 0.00362 167 19 H 1S -0.00199 0.00840 -0.02440 0.00437 -0.00383 168 2S -0.00265 0.00791 -0.03235 0.01231 -0.00480 169 20 H 1S -0.00412 0.01081 -0.00463 0.01088 -0.01586 170 2S -0.00540 0.01199 -0.00026 0.02095 -0.02861 171 21 C 1S 0.01244 -0.02357 0.03610 -0.02993 0.04416 172 2S -0.02396 0.03949 -0.07425 0.05493 -0.09016 173 2PX -0.04793 0.10354 -0.10599 0.09315 -0.15618 174 2PY 0.02370 -0.04938 0.08835 -0.03170 0.07077 175 2PZ -0.04591 0.09404 -0.13913 0.08275 -0.13091 176 3S 0.00574 0.02216 -0.05728 0.11769 -0.11984 177 3PX -0.00940 0.03228 -0.05680 0.04707 -0.07744 178 3PY 0.00507 -0.00881 0.04975 0.00339 0.03343 179 3PZ -0.00844 0.03020 -0.07264 0.04267 -0.05936 180 4XX -0.00124 0.00157 0.00790 0.00282 -0.00509 181 4YY 0.00066 -0.00219 0.00161 -0.00987 0.00165 182 4ZZ -0.00153 0.00225 -0.00636 0.00273 0.00848 183 4XY 0.00307 -0.00569 0.00321 0.00245 0.00650 184 4XZ -0.00456 0.00899 -0.00381 0.00622 -0.00419 185 4YZ 0.00296 -0.00533 0.00632 0.00256 0.00393 186 22 H 1S 0.00836 -0.01923 0.00783 -0.00213 0.03480 187 2S 0.01324 -0.02578 -0.00581 -0.01059 0.08285 188 23 H 1S 0.00784 -0.02317 0.02371 -0.00465 0.01465 189 2S 0.01198 -0.02844 0.06287 -0.00790 0.01754 36 37 38 39 40 36 3S 0.29363 37 3PX 0.03137 0.13452 38 3PY 0.00445 0.02087 0.05439 39 3PZ -0.02132 -0.05104 -0.00140 0.08690 40 4XX -0.01007 0.00214 0.00208 -0.00293 0.00127 41 4YY 0.00408 0.00071 -0.00642 -0.00123 -0.00040 42 4ZZ -0.00796 -0.00300 0.00273 0.00382 0.00022 43 4XY -0.00191 0.00336 0.00167 -0.00001 0.00012 44 4XZ 0.00467 0.00246 0.00207 -0.00273 0.00009 45 4YZ 0.00247 0.00016 0.00084 0.00367 -0.00033 46 4 C 1S -0.01204 0.00123 -0.01123 -0.01450 0.00275 47 2S 0.03989 -0.00107 0.02914 0.03845 -0.00570 48 2PX -0.00222 0.13400 0.01797 -0.08769 0.00646 49 2PY -0.05287 0.00036 -0.00617 -0.07197 0.00277 50 2PZ -0.16227 -0.05749 -0.06282 -0.04935 0.00710 51 3S -0.02062 0.00533 0.01664 0.00407 -0.00163 52 3PX 0.01954 0.08765 0.01811 -0.04373 0.00327 53 3PY -0.00713 0.01722 0.00189 -0.04175 0.00219 54 3PZ -0.03122 -0.03953 -0.01565 0.00715 0.00056 55 4XX -0.00339 -0.00206 -0.00128 -0.00047 0.00031 56 4YY -0.00243 -0.00142 -0.00390 -0.00119 -0.00012 57 4ZZ 0.00650 0.00441 0.00290 -0.00263 0.00007 58 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 59 4XZ -0.00011 -0.00561 -0.00002 0.00236 -0.00013 60 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 61 5 H 1S 0.03976 -0.00069 0.00621 0.02891 -0.00008 62 2S 0.04600 -0.00682 0.01437 0.04554 -0.00094 63 6 H 1S -0.05136 0.00536 -0.00707 -0.01816 0.00274 64 2S -0.05570 0.00626 -0.00969 -0.03605 0.00427 65 7 C 1S -0.00191 0.00291 -0.00120 -0.00260 0.00024 66 2S -0.00263 -0.00731 -0.00026 0.00499 -0.00030 67 2PX -0.00498 0.01489 -0.01267 0.00068 -0.00127 68 2PY 0.00299 0.01429 -0.00283 -0.01857 0.00119 69 2PZ -0.00920 -0.02578 0.00905 -0.00178 0.00139 70 3S -0.00972 -0.00300 -0.00287 -0.00038 0.00012 71 3PX -0.00118 0.01717 -0.00775 -0.00679 -0.00033 72 3PY 0.00633 -0.01236 0.00361 0.00139 -0.00014 73 3PZ -0.00801 -0.01413 0.00454 -0.00699 0.00142 74 4XX 0.00044 -0.00098 0.00086 -0.00015 -0.00003 75 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 76 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 77 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 78 4XZ -0.00077 0.00234 -0.00078 -0.00177 0.00009 79 4YZ -0.00203 -0.00403 -0.00121 0.00259 -0.00017 80 8 H 1S 0.00795 0.02138 -0.00249 -0.01045 0.00033 81 2S 0.00729 0.03646 -0.00298 -0.02164 0.00129 82 9 C 1S 0.00644 0.00004 -0.00140 0.00539 -0.00117 83 2S -0.00116 0.00216 0.00541 -0.00890 0.00203 84 2PX 0.00326 -0.06336 -0.00961 0.04568 -0.00413 85 2PY 0.00314 -0.01663 0.00038 0.02346 -0.00260 86 2PZ 0.03659 0.06048 0.02170 -0.04289 0.00356 87 3S 0.01386 0.01591 0.01742 -0.01388 0.00247 88 3PX 0.00397 -0.04191 -0.00785 0.03718 -0.00353 89 3PY 0.00072 -0.02786 -0.00033 0.02219 -0.00196 90 3PZ 0.01978 0.03868 0.01252 -0.02314 0.00187 91 4XX 0.00639 0.00377 0.00275 -0.00392 -0.00016 92 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 93 4ZZ -0.00389 -0.00145 -0.00225 0.00186 0.00014 94 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 95 4XZ -0.00236 -0.00458 -0.00115 0.00211 0.00007 96 4YZ -0.00168 -0.00232 0.00026 -0.00022 0.00008 97 10 H 1S -0.02752 -0.02253 -0.01071 0.00694 0.00073 98 2S -0.03281 -0.04293 -0.01628 0.02359 -0.00068 99 11 H 1S 0.11157 0.00251 -0.08503 -0.01076 -0.00811 100 2S 0.03260 -0.00814 -0.07297 0.00338 -0.00547 101 12 H 1S 0.00684 0.00885 -0.00887 -0.00706 0.00003 102 2S 0.01580 0.02049 -0.00300 -0.01988 0.00000 103 13 O 1S 0.00458 -0.00208 0.00260 0.00092 -0.00012 104 2S -0.01158 0.00613 -0.00614 -0.00468 0.00034 105 2PX 0.01290 -0.00673 0.01522 0.00521 -0.00028 106 2PY 0.00844 -0.00802 -0.00076 0.00885 -0.00028 107 2PZ -0.00229 0.00041 -0.01155 0.00889 -0.00064 108 3S -0.00787 0.01128 -0.00441 0.00204 -0.00003 109 3PX 0.00787 -0.00337 0.01148 -0.00047 0.00008 110 3PY 0.00529 -0.00635 -0.00115 0.00583 -0.00023 111 3PZ -0.00106 0.00408 -0.00958 0.00422 -0.00059 112 4XX -0.00078 -0.00132 -0.00004 0.00027 0.00006 113 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 114 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 115 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 116 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 117 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 118 14 C 1S -0.00368 -0.00193 -0.00126 0.00180 0.00012 119 2S 0.00582 0.00375 0.00123 -0.00621 -0.00003 120 2PX -0.01153 -0.00371 -0.00220 0.01196 0.00057 121 2PY -0.01393 -0.01391 0.00030 0.01122 0.00046 122 2PZ 0.00544 -0.00372 0.00571 0.00116 -0.00027 123 3S 0.00444 0.00689 0.00086 -0.00892 0.00036 124 3PX -0.00017 -0.00164 0.00250 0.00283 0.00001 125 3PY -0.00332 -0.01831 -0.00133 0.01093 -0.00026 126 3PZ -0.00746 -0.00651 -0.00363 0.00589 0.00012 127 4XX -0.00273 -0.00165 -0.00215 0.00123 0.00011 128 4YY 0.00081 0.00111 0.00083 -0.00030 -0.00009 129 4ZZ 0.00178 0.00018 0.00126 -0.00036 -0.00006 130 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 131 4XZ 0.00332 0.00066 0.00188 -0.00154 -0.00013 132 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 133 15 H 1S -0.01622 -0.00528 -0.01054 0.00922 0.00061 134 2S -0.02889 -0.01282 -0.01949 0.01838 0.00067 135 16 H 1S 0.01211 0.00157 0.00877 -0.00403 -0.00031 136 2S 0.02089 0.00650 0.01476 -0.00780 -0.00056 137 17 O 1S 0.00144 0.00262 -0.00208 -0.00641 0.00006 138 2S 0.00390 -0.00682 0.00696 0.01294 -0.00007 139 2PX 0.04879 0.04549 0.02810 -0.03119 -0.00328 140 2PY 0.02109 -0.01182 -0.00724 -0.01289 -0.00016 141 2PZ -0.09223 -0.03816 -0.05306 0.04304 0.00251 142 3S -0.02044 -0.02382 0.00114 0.02509 -0.00018 143 3PX 0.04113 0.03454 0.02407 -0.02367 -0.00192 144 3PY 0.00960 -0.01159 -0.00616 -0.00743 0.00012 145 3PZ -0.06538 -0.03387 -0.03858 0.03643 0.00158 146 4XX 0.00032 0.00300 0.00034 -0.00159 0.00023 147 4YY 0.00178 -0.00115 -0.00061 -0.00051 -0.00007 148 4ZZ 0.00201 -0.00059 0.00102 0.00014 -0.00017 149 4XY 0.00204 0.00209 0.00097 -0.00127 -0.00014 150 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 151 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 152 18 C 1S 0.00063 -0.00005 0.00297 -0.00497 0.00045 153 2S -0.00690 0.00390 -0.00872 0.00966 -0.00095 154 2PX 0.01490 0.01468 0.02169 0.02705 -0.00047 155 2PY 0.02629 -0.01497 0.01261 -0.01784 0.00243 156 2PZ -0.01126 0.00688 0.01258 0.01017 -0.00109 157 3S -0.00943 -0.02902 -0.02680 0.03638 -0.00264 158 3PX 0.01043 0.00965 0.01198 0.01672 0.00002 159 3PY 0.01953 -0.00005 0.01613 -0.01327 0.00159 160 3PZ -0.00763 0.00020 0.00304 0.01046 -0.00061 161 4XX -0.00068 -0.00403 0.00000 0.00058 -0.00003 162 4YY 0.00048 0.00173 0.00037 -0.00042 0.00006 163 4ZZ 0.00034 0.00215 -0.00033 -0.00125 0.00010 164 4XY -0.00075 0.00167 0.00002 0.00246 0.00019 165 4XZ -0.00067 0.00002 0.00076 0.00126 -0.00006 166 4YZ -0.00238 0.00205 -0.00053 0.00114 -0.00022 167 19 H 1S -0.00710 -0.02217 -0.00996 -0.01261 -0.00032 168 2S -0.00380 -0.02884 -0.00250 -0.01213 -0.00043 169 20 H 1S 0.01430 0.00151 -0.00441 -0.00932 0.00148 170 2S 0.01283 0.01144 -0.00186 -0.01851 0.00240 171 21 C 1S 0.00108 0.00170 -0.00483 0.00524 -0.00217 172 2S 0.01380 -0.01261 0.01500 -0.01806 0.00326 173 2PX 0.06885 -0.04394 0.00849 -0.05919 -0.00834 174 2PY -0.03165 0.03954 -0.01126 0.02971 -0.00374 175 2PZ 0.09340 -0.03900 0.01732 -0.04186 0.00583 176 3S -0.00963 0.01342 0.02715 -0.03145 0.00543 177 3PX 0.01393 -0.02378 0.00354 -0.02816 -0.00302 178 3PY -0.00115 0.02538 -0.00173 0.00866 -0.00205 179 3PZ 0.02435 -0.02248 0.00468 -0.01693 0.00315 180 4XX 0.00364 0.00667 0.00209 -0.00404 0.00072 181 4YY -0.00156 -0.00045 -0.00350 0.00122 -0.00030 182 4ZZ -0.00028 -0.00567 0.00006 0.00431 -0.00057 183 4XY -0.00384 0.00179 0.00227 0.00328 0.00043 184 4XZ 0.00794 -0.00104 0.00119 -0.00202 -0.00031 185 4YZ -0.00518 0.00284 0.00179 0.00106 -0.00007 186 22 H 1S -0.03974 -0.00859 0.00046 0.01725 -0.00315 187 2S -0.04435 -0.02824 -0.00502 0.03714 -0.00458 188 23 H 1S -0.01004 0.02695 0.01211 0.00689 0.00853 189 2S -0.00440 0.04468 0.01398 -0.00205 0.00744 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ -0.00034 -0.00007 0.00002 0.00090 45 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 46 4 C 1S 0.00161 -0.00434 -0.00115 -0.00132 -0.00436 47 2S -0.00336 0.00758 0.00233 0.00235 0.00872 48 2PX 0.00018 -0.00511 0.00460 0.01200 -0.00392 49 2PY 0.01232 -0.00900 0.00024 -0.00173 0.00303 50 2PZ 0.00172 0.00396 -0.00387 -0.00221 -0.00980 51 3S -0.00545 0.00805 0.00182 0.00124 0.00543 52 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 53 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 54 3PZ 0.00070 0.00238 -0.00168 -0.00240 -0.00183 55 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 56 4YY 0.00096 -0.00048 -0.00005 -0.00026 0.00008 57 4ZZ -0.00069 0.00016 0.00003 0.00040 -0.00031 58 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 59 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 60 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 62 2S -0.00367 0.00154 -0.00001 -0.00002 -0.00035 63 6 H 1S -0.00556 0.00659 -0.00009 0.00402 -0.00405 64 2S -0.00528 0.00408 -0.00094 0.00382 -0.00628 65 7 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 66 2S 0.00036 0.00038 0.00024 -0.00107 -0.00040 67 2PX 0.00064 -0.00194 -0.00122 0.00620 0.00130 68 2PY -0.00103 0.00083 -0.00074 -0.00142 0.00016 69 2PZ -0.00063 0.00185 0.00073 -0.00556 -0.00105 70 3S 0.00170 0.00004 0.00048 -0.00208 -0.00116 71 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 72 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 74 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 75 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 77 4XY -0.00012 0.00003 0.00009 -0.00026 -0.00010 78 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 79 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 81 2S -0.00042 -0.00109 -0.00013 0.00196 0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 83 2S -0.00132 0.00005 0.00072 -0.00281 -0.00076 84 2PX 0.00200 -0.00062 -0.00214 0.00601 0.00201 85 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00169 87 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 88 3PX 0.00205 -0.00071 -0.00115 0.00415 0.00204 89 3PY -0.00003 0.00085 -0.00007 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 -0.00211 -0.00043 91 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 92 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 94 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 95 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 96 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 97 10 H 1S -0.00119 0.00146 -0.00044 -0.00289 0.00033 98 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 99 11 H 1S 0.01662 -0.01016 -0.00238 -0.00185 0.00061 100 2S 0.01575 -0.00812 -0.00163 -0.00344 0.00081 101 12 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 102 2S 0.00156 -0.00131 -0.00078 0.00002 0.00045 103 13 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 104 2S 0.00020 0.00019 -0.00022 -0.00001 -0.00002 105 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 106 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 107 2PZ 0.00105 -0.00054 -0.00061 0.00291 0.00067 108 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 109 3PX -0.00017 0.00021 0.00088 -0.00171 -0.00056 110 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 111 3PZ 0.00085 -0.00068 -0.00053 0.00292 0.00055 112 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 113 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 114 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 115 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 116 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 117 4YZ -0.00001 -0.00001 0.00000 -0.00002 -0.00001 118 14 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 119 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 120 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 121 2PY -0.00012 0.00036 -0.00032 -0.00031 0.00006 122 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 123 3S -0.00018 0.00016 0.00023 -0.00132 -0.00028 124 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 125 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 126 3PZ 0.00009 0.00010 -0.00030 0.00019 0.00027 127 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 128 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 129 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 130 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 131 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 132 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 133 15 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 134 2S 0.00015 -0.00040 -0.00043 0.00175 0.00049 135 16 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 136 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 137 17 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 138 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 139 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 140 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 141 2PZ 0.00015 0.00078 -0.00019 -0.00164 0.00033 142 3S -0.00078 0.00104 -0.00071 -0.00045 -0.00033 143 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 144 3PY -0.00010 0.00035 -0.00010 -0.00087 -0.00035 145 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 146 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 147 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 148 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 149 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 150 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 151 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 152 18 C 1S -0.00142 0.00046 0.00079 0.00011 0.00080 153 2S 0.00319 -0.00115 -0.00143 -0.00021 -0.00155 154 2PX 0.00069 -0.00134 -0.00048 0.00108 -0.00075 155 2PY -0.00807 0.00238 0.00548 0.00207 0.00493 156 2PZ 0.00085 -0.00022 -0.00059 0.00078 -0.00059 157 3S 0.00574 -0.00201 -0.00198 -0.00035 -0.00157 158 3PX -0.00022 -0.00032 -0.00015 0.00028 -0.00036 159 3PY -0.00556 0.00155 0.00251 0.00257 0.00196 160 3PZ 0.00032 0.00031 -0.00042 0.00025 -0.00007 161 4XX -0.00010 0.00014 0.00020 -0.00013 0.00011 162 4YY 0.00009 -0.00005 -0.00026 0.00024 -0.00023 163 4ZZ -0.00023 0.00001 0.00012 0.00004 0.00014 164 4XY 0.00017 -0.00019 0.00005 -0.00006 0.00017 165 4XZ 0.00006 -0.00004 -0.00001 0.00006 -0.00001 166 4YZ 0.00012 0.00025 0.00011 -0.00007 0.00011 167 19 H 1S -0.00102 0.00149 0.00087 -0.00039 0.00054 168 2S -0.00203 0.00252 0.00114 -0.00119 0.00035 169 20 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 170 2S -0.00248 -0.00056 0.00055 0.00038 0.00068 171 21 C 1S 0.00156 -0.00143 0.00238 -0.00437 0.00279 172 2S -0.00346 0.00169 -0.00462 0.00809 -0.00537 173 2PX -0.00283 0.00375 -0.00337 0.00316 -0.00631 174 2PY 0.00944 -0.00315 -0.00345 -0.00565 -0.00257 175 2PZ -0.00291 -0.00993 -0.00553 0.00345 -0.00441 176 3S -0.00725 0.00263 -0.00421 0.01030 -0.00640 177 3PX -0.00228 0.00258 -0.00160 0.00110 -0.00361 178 3PY 0.00365 -0.00115 -0.00157 -0.00311 -0.00079 179 3PZ -0.00215 -0.00367 -0.00259 0.00117 -0.00220 180 4XX -0.00025 -0.00050 0.00023 0.00024 0.00007 181 4YY 0.00084 -0.00035 -0.00017 -0.00032 -0.00012 182 4ZZ -0.00041 0.00080 0.00011 -0.00005 0.00033 183 4XY -0.00024 0.00003 0.00014 -0.00001 0.00019 184 4XZ -0.00014 -0.00018 -0.00017 0.00018 -0.00010 185 4YZ -0.00018 0.00051 0.00025 0.00001 0.00011 186 22 H 1S -0.00269 0.00875 0.00196 0.00198 0.00113 187 2S -0.00206 0.00871 0.00230 -0.00141 0.00288 188 23 H 1S -0.00238 -0.00293 0.00079 0.00297 0.00156 189 2S -0.00166 -0.00322 0.00206 0.00036 0.00201 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX 0.00141 -0.00252 0.35517 49 2PY 0.00097 0.00035 0.00138 0.41443 50 2PZ -0.00131 -0.00543 0.03125 0.00024 0.40211 51 3S -0.15831 0.24229 -0.00293 0.01319 0.04226 52 3PX -0.00113 0.00315 0.21934 0.01076 -0.03528 53 3PY 0.00250 -0.01343 0.02699 0.13650 -0.00086 54 3PZ -0.00982 0.03047 -0.04210 -0.01220 0.12273 55 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00348 56 4YY -0.01693 -0.00310 -0.00130 0.01323 0.00400 57 4ZZ -0.01781 -0.00165 0.00665 -0.01342 -0.00164 58 4XY 0.00134 -0.00254 -0.00125 0.00157 -0.00728 59 4XZ -0.00350 0.00743 -0.00286 -0.00739 0.00688 60 4YZ 0.00175 -0.00280 -0.00873 0.00070 -0.01435 61 5 H 1S 0.01228 -0.02561 -0.00301 -0.04308 -0.02278 62 2S 0.01413 -0.02480 -0.01684 -0.08413 -0.04844 63 6 H 1S -0.06047 0.11437 0.10777 -0.13117 0.20433 64 2S -0.01307 0.02614 0.10370 -0.11560 0.18749 65 7 C 1S -0.00081 0.00203 0.00961 0.00215 -0.00592 66 2S 0.00108 -0.00181 -0.02495 -0.00413 0.01178 67 2PX -0.00283 0.00628 0.07965 0.01589 -0.04184 68 2PY -0.00030 0.00017 -0.00872 -0.00477 0.00048 69 2PZ 0.00255 -0.00486 -0.07394 -0.01331 0.03687 70 3S 0.00323 -0.01717 -0.02579 -0.00648 0.04042 71 3PX -0.00174 0.00019 0.07632 0.02023 -0.03055 72 3PY -0.00072 0.00700 -0.03395 -0.00778 0.00102 73 3PZ 0.00133 -0.00757 -0.04358 -0.00502 0.03448 74 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 75 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 76 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 77 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 78 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 79 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 80 8 H 1S -0.00026 -0.00090 0.01476 0.00168 -0.00642 81 2S -0.00046 -0.00318 0.04093 0.01072 -0.01043 82 9 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 83 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01440 84 2PX -0.00434 0.01454 0.01847 0.00450 -0.02132 85 2PY -0.00049 0.00142 0.00663 0.00325 -0.00217 86 2PZ 0.00469 -0.01529 -0.00157 -0.00045 0.01567 87 3S 0.00628 0.00376 -0.02075 -0.00934 -0.00709 88 3PX -0.00386 0.01646 0.02052 0.00476 -0.03441 89 3PY -0.00121 0.01052 -0.00787 -0.00276 -0.01737 90 3PZ 0.00700 -0.00538 -0.00985 -0.00211 -0.00167 91 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 92 4YY -0.00029 -0.00008 -0.00186 0.00028 0.00138 93 4ZZ -0.00095 0.00042 0.00118 0.00019 -0.00156 94 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 95 4XZ 0.00034 -0.00041 -0.00640 -0.00051 0.00303 96 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 97 10 H 1S -0.00109 0.00303 -0.02316 -0.00385 0.00498 98 2S -0.00149 0.00770 -0.03343 -0.00298 -0.00294 99 11 H 1S 0.01201 -0.02505 -0.00098 0.03530 0.02657 100 2S 0.01330 -0.02557 -0.00980 0.07178 0.04537 101 12 H 1S -0.00834 0.01854 -0.00157 0.03521 -0.00166 102 2S -0.01169 0.02553 0.00341 0.06911 -0.01172 103 13 O 1S 0.00018 -0.00032 -0.00064 0.00007 0.00055 104 2S 0.00030 -0.00040 0.00313 0.00067 -0.00035 105 2PX 0.00062 0.00051 -0.02008 -0.00058 0.01190 106 2PY -0.00034 0.00149 0.00168 0.00222 0.00108 107 2PZ -0.00117 0.00069 0.02973 0.00332 -0.01575 108 3S -0.00278 0.00563 -0.00739 -0.00388 -0.00661 109 3PX 0.00096 -0.00146 -0.01783 -0.00060 0.01389 110 3PY 0.00088 -0.00020 0.00991 0.00308 -0.00116 111 3PZ -0.00122 0.00050 0.03371 0.00486 -0.01601 112 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 113 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 114 4ZZ 0.00034 -0.00016 0.00314 0.00065 -0.00098 115 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 116 4XZ -0.00003 0.00005 -0.00067 -0.00016 0.00021 117 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 118 14 C 1S -0.00021 0.00037 0.00256 0.00074 -0.00130 119 2S 0.00045 -0.00093 -0.01071 -0.00232 0.00345 120 2PX -0.00019 -0.00089 0.00184 0.00183 0.00042 121 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 122 2PZ 0.00044 0.00037 -0.00407 0.00065 -0.00103 123 3S 0.00164 -0.00175 -0.00666 -0.00142 0.00526 124 3PX -0.00074 0.00010 -0.02493 -0.00075 0.00664 125 3PY 0.00013 -0.00005 -0.01587 -0.00148 0.00358 126 3PZ 0.00020 -0.00051 -0.00434 0.00234 -0.00296 127 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 128 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 129 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 130 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 131 4XZ 0.00018 0.00039 -0.00042 -0.00028 0.00030 132 4YZ 0.00001 0.00058 0.00207 -0.00004 -0.00072 133 15 H 1S -0.00043 -0.00223 0.00289 0.00129 -0.00121 134 2S -0.00064 -0.00290 0.02271 0.00477 -0.01122 135 16 H 1S 0.00050 0.00107 -0.00438 -0.00074 0.00111 136 2S 0.00031 0.00288 0.01399 -0.00266 -0.00044 137 17 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 138 2S 0.00099 -0.00334 -0.01491 0.00049 0.00319 139 2PX -0.00076 0.01200 0.02458 -0.00146 -0.00917 140 2PY 0.00049 -0.00002 -0.00757 -0.00365 0.00456 141 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 142 3S -0.00252 -0.00866 -0.03773 0.00002 0.02601 143 3PX 0.00044 0.00850 0.01227 -0.00192 -0.00782 144 3PY -0.00029 -0.00156 -0.01626 -0.00301 0.01029 145 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 146 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 147 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 148 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 149 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 150 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 151 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00007 152 18 C 1S -0.00268 0.00518 -0.00449 0.00369 -0.00385 153 2S 0.00477 -0.00901 0.01317 -0.00691 0.00530 154 2PX 0.00575 -0.00901 0.01476 -0.01709 0.00026 155 2PY -0.00391 0.00922 0.01095 -0.01172 -0.02808 156 2PZ 0.00545 -0.01012 0.01765 -0.01847 -0.00076 157 3S 0.01276 -0.02472 0.01195 -0.02744 0.02150 158 3PX 0.00401 -0.00652 0.00235 -0.02113 -0.00155 159 3PY -0.00321 0.00782 0.02237 -0.00754 -0.02811 160 3PZ 0.00300 -0.00544 -0.00002 -0.01412 0.00027 161 4XX -0.00003 0.00016 -0.00104 -0.00096 0.00005 162 4YY -0.00013 0.00028 0.00171 0.00189 0.00034 163 4ZZ -0.00006 -0.00015 -0.00005 -0.00125 -0.00056 164 4XY -0.00012 0.00054 0.00063 0.00033 -0.00079 165 4XZ 0.00034 -0.00061 0.00073 -0.00126 -0.00051 166 4YZ -0.00016 0.00069 -0.00022 -0.00094 -0.00099 167 19 H 1S -0.00129 0.00195 -0.00673 -0.00025 -0.00058 168 2S -0.00201 0.00357 -0.02592 -0.00483 0.00549 169 20 H 1S -0.00054 0.00024 0.00221 0.00240 -0.00168 170 2S -0.00112 0.00003 -0.00420 0.00404 0.00327 171 21 C 1S -0.00306 0.00583 -0.00800 -0.00178 -0.01006 172 2S 0.00645 -0.01548 0.01869 0.00613 0.02652 173 2PX 0.00665 -0.01796 -0.01458 0.00156 0.04035 174 2PY -0.00144 0.00331 -0.00706 0.00385 -0.00500 175 2PZ 0.01299 -0.03364 0.02311 0.01222 0.03948 176 3S 0.00807 -0.01542 0.07165 -0.00857 0.03253 177 3PX 0.00507 -0.01254 -0.00726 -0.01111 0.03984 178 3PY -0.00349 0.00782 -0.01744 0.00436 -0.01670 179 3PZ 0.00772 -0.01716 0.00500 0.00147 0.02930 180 4XX 0.00040 -0.00111 0.00869 0.00081 -0.00240 181 4YY 0.00066 -0.00160 0.00031 0.00172 0.00372 182 4ZZ -0.00193 0.00383 -0.00968 -0.00409 -0.00455 183 4XY -0.00037 0.00095 0.00075 -0.00159 -0.00273 184 4XZ -0.00028 0.00057 -0.00043 -0.00099 -0.00335 185 4YZ -0.00043 0.00132 0.00132 -0.00071 -0.00276 186 22 H 1S -0.00765 0.01862 -0.02813 -0.01509 -0.01741 187 2S -0.01117 0.02683 -0.07203 -0.02260 -0.02836 188 23 H 1S 0.00146 -0.00213 0.03906 0.00249 -0.01313 189 2S 0.00149 -0.00234 0.03686 -0.00130 -0.01420 51 52 53 54 55 51 3S 0.23669 52 3PX -0.00654 0.14683 53 3PY 0.00805 0.02139 0.05808 54 3PZ 0.02200 -0.04332 -0.01314 0.05821 55 4XX -0.00857 -0.00095 -0.00047 0.00024 0.00073 56 4YY -0.00281 -0.00122 0.00303 0.00085 0.00012 57 4ZZ 0.00017 0.00369 -0.00273 -0.00117 0.00023 58 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 59 4XZ 0.00603 -0.00243 -0.00263 0.00329 -0.00011 60 4YZ -0.00534 -0.00323 -0.00014 -0.00261 -0.00002 61 5 H 1S -0.06018 0.00165 -0.01990 0.00237 0.00081 62 2S -0.06560 -0.00206 -0.03592 0.00211 0.00146 63 6 H 1S 0.11163 0.03755 -0.03850 0.06088 -0.00202 64 2S 0.05137 0.03644 -0.02565 0.04162 0.00089 65 7 C 1S 0.00055 0.00684 0.00000 -0.00510 -0.00014 66 2S 0.00014 -0.01758 -0.00212 0.00932 0.00020 67 2PX 0.01601 0.06942 0.02340 -0.04614 -0.00029 68 2PY 0.01391 -0.01269 -0.00348 0.00076 -0.00023 69 2PZ -0.01085 -0.06699 -0.02408 0.03747 0.00057 70 3S -0.01587 -0.02580 -0.00757 0.02021 0.00058 71 3PX 0.01134 0.06201 0.02277 -0.03715 -0.00019 72 3PY 0.00544 -0.02754 -0.00861 0.01207 0.00002 73 3PZ -0.00497 -0.04225 -0.01210 0.02570 0.00055 74 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 75 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 76 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 77 4XY 0.00110 -0.00146 0.00024 0.00013 -0.00005 78 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00001 79 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 80 8 H 1S 0.00978 0.01277 0.00787 -0.00835 -0.00030 81 2S 0.01502 0.03173 0.01642 -0.01835 -0.00041 82 9 C 1S 0.00180 0.00602 0.00356 -0.00327 -0.00073 83 2S -0.00137 -0.01485 -0.00375 0.01038 0.00068 84 2PX -0.02213 0.02983 -0.00265 -0.00668 0.00074 85 2PY -0.01129 0.01356 0.00681 -0.00127 -0.00005 86 2PZ 0.00471 -0.01380 0.00870 0.01236 -0.00027 87 3S 0.00523 -0.02073 -0.00414 0.01028 0.00014 88 3PX -0.01597 0.02880 -0.00350 -0.01178 -0.00003 89 3PY 0.00056 0.00180 -0.00221 -0.00331 -0.00001 90 3PZ 0.00406 -0.01375 0.00165 0.00583 -0.00048 91 4XX -0.00201 0.00155 0.00031 0.00088 -0.00008 92 4YY -0.00025 -0.00116 -0.00012 0.00057 0.00000 93 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 94 4XY 0.00148 0.00406 0.00142 -0.00286 -0.00001 95 4XZ 0.00014 -0.00435 -0.00108 0.00204 0.00014 96 4YZ 0.00005 -0.00456 -0.00177 0.00225 0.00004 97 10 H 1S 0.00798 -0.01781 -0.01076 0.00166 0.00048 98 2S 0.00760 -0.02038 -0.01382 0.00011 0.00043 99 11 H 1S -0.05396 -0.00252 0.00018 0.01405 -0.00034 100 2S -0.05133 -0.00958 0.00649 0.02119 0.00002 101 12 H 1S 0.05321 0.00060 0.03275 0.00181 -0.00046 102 2S 0.05940 0.00547 0.04660 -0.00345 -0.00112 103 13 O 1S -0.00150 -0.00036 0.00011 0.00205 0.00009 104 2S 0.00641 0.00155 0.00106 -0.00568 -0.00030 105 2PX -0.00859 -0.02171 -0.00219 0.01807 -0.00010 106 2PY -0.00837 0.00127 0.00103 0.00503 0.00007 107 2PZ -0.01129 0.03544 -0.00038 -0.01219 -0.00015 108 3S 0.00589 -0.00152 -0.00014 -0.00465 -0.00071 109 3PX -0.00562 -0.02052 -0.00228 0.01532 0.00000 110 3PY -0.00724 0.00687 0.00143 0.00110 0.00011 111 3PZ -0.00616 0.03491 0.00291 -0.01453 -0.00016 112 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00002 113 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 114 4ZZ -0.00002 0.00210 0.00084 -0.00107 -0.00001 115 4XY 0.00006 0.00108 0.00008 -0.00072 0.00001 116 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 117 4YZ 0.00040 -0.00051 0.00017 -0.00003 0.00001 118 14 C 1S 0.00095 0.00300 0.00022 -0.00183 -0.00009 119 2S 0.00128 -0.01040 -0.00173 0.00465 0.00005 120 2PX -0.00190 0.00523 0.00230 -0.00312 -0.00001 121 2PY -0.00093 -0.00692 -0.00236 0.00257 0.00017 122 2PZ -0.00742 -0.00286 0.00161 0.00212 0.00037 123 3S 0.00125 -0.00938 -0.00196 0.00542 0.00004 124 3PX -0.00036 -0.01784 -0.00140 0.00729 -0.00007 125 3PY -0.00331 -0.00998 -0.00366 0.00533 0.00030 126 3PZ 0.00191 0.00053 0.00216 -0.00404 0.00023 127 4XX 0.00161 0.00123 0.00035 -0.00157 0.00007 128 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 129 4ZZ -0.00114 -0.00005 -0.00003 0.00055 0.00000 130 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 131 4XZ -0.00144 -0.00114 -0.00035 0.00147 0.00000 132 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 133 15 H 1S 0.00699 0.00701 0.00194 -0.00766 0.00009 134 2S 0.01048 0.02742 0.00602 -0.02107 0.00026 135 16 H 1S -0.00792 -0.00602 -0.00033 0.00600 0.00017 136 2S -0.01361 0.00451 -0.00105 0.00648 0.00001 137 17 O 1S 0.00145 0.00170 -0.00117 -0.00121 0.00003 138 2S -0.00729 -0.00502 0.00105 0.00430 0.00029 139 2PX -0.02300 0.00610 -0.00431 0.01175 -0.00189 140 2PY 0.00494 -0.01113 -0.00433 0.00844 0.00082 141 2PZ 0.05108 0.00743 0.01535 -0.03943 0.00109 142 3S -0.00299 -0.01932 0.00176 0.00851 0.00056 143 3PX -0.01870 -0.00004 -0.00418 0.01155 -0.00131 144 3PY 0.00436 -0.01577 -0.00375 0.00897 0.00067 145 3PZ 0.03329 0.00942 0.01008 -0.02905 0.00086 146 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 147 4YY 0.00035 -0.00150 -0.00035 0.00067 0.00004 148 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 149 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 150 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 151 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 152 18 C 1S 0.01311 -0.00380 0.00348 -0.00236 -0.00035 153 2S -0.02268 0.00985 -0.00516 0.00299 0.00054 154 2PX -0.06528 0.02459 -0.01158 0.01822 0.00036 155 2PY 0.01713 0.01255 -0.00781 -0.01600 0.00008 156 2PZ -0.04687 0.01385 -0.02514 0.00416 0.00075 157 3S -0.06193 0.01100 -0.02380 0.01170 0.00171 158 3PX -0.03593 0.00872 -0.01071 0.01062 0.00035 159 3PY 0.01388 0.01970 0.00107 -0.01567 -0.00007 160 3PZ -0.02415 0.00261 -0.01506 0.00322 0.00046 161 4XX -0.00046 -0.00163 -0.00205 0.00065 0.00006 162 4YY 0.00085 0.00142 0.00180 0.00018 0.00000 163 4ZZ 0.00166 0.00045 0.00059 -0.00151 -0.00007 164 4XY -0.00174 0.00133 -0.00012 0.00093 -0.00001 165 4XZ -0.00292 0.00088 -0.00124 0.00014 0.00001 166 4YZ 0.00025 -0.00013 -0.00139 -0.00026 -0.00005 167 19 H 1S 0.02356 -0.01370 -0.00499 -0.00835 0.00027 168 2S 0.02296 -0.02955 -0.00940 0.00075 0.00023 169 20 H 1S 0.01613 0.00419 0.01298 -0.00568 -0.00017 170 2S 0.02478 -0.00012 0.01712 -0.00734 -0.00038 171 21 C 1S 0.00445 -0.00641 -0.00523 -0.00358 -0.00080 172 2S -0.01031 0.01376 0.00970 0.00672 0.00130 173 2PX 0.01306 -0.02221 0.01513 -0.00045 0.00055 174 2PY -0.01035 -0.00645 0.00588 0.00699 -0.00089 175 2PZ -0.02966 0.01983 0.03845 0.01132 0.00258 176 3S 0.01326 0.04951 0.02287 -0.00732 0.00151 177 3PX 0.00856 -0.01468 0.00355 0.00515 0.00067 178 3PY 0.00848 -0.01149 0.00722 0.00017 -0.00085 179 3PZ -0.00549 0.00461 0.01771 0.00543 0.00143 180 4XX -0.00076 0.00586 0.00179 -0.00163 -0.00001 181 4YY -0.00258 -0.00026 0.00013 0.00133 0.00005 182 4ZZ 0.00336 -0.00567 -0.00314 -0.00042 -0.00011 183 4XY -0.00144 0.00151 -0.00104 0.00007 -0.00001 184 4XZ 0.00060 0.00015 0.00100 -0.00128 -0.00005 185 4YZ 0.00064 0.00078 -0.00167 -0.00106 -0.00009 186 22 H 1S 0.02094 -0.01980 -0.02579 -0.00544 -0.00086 187 2S 0.02510 -0.04658 -0.03339 -0.00233 -0.00103 188 23 H 1S -0.01504 0.03448 0.00229 -0.00079 0.00050 189 2S -0.01376 0.02832 0.00084 -0.00003 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ -0.00029 0.00017 -0.00002 0.00070 60 4YZ 0.00007 -0.00015 0.00032 -0.00039 0.00134 61 5 H 1S 0.00188 0.00086 0.00413 -0.00004 0.00776 62 2S -0.00151 0.00199 0.00450 0.00046 0.00807 63 6 H 1S -0.00400 0.00568 -0.00595 0.00816 -0.01197 64 2S -0.00350 0.00601 -0.00552 0.00609 -0.01151 65 7 C 1S -0.00010 0.00004 0.00000 0.00007 0.00005 66 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 67 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 68 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 70 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 71 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00090 72 3PY -0.00056 0.00039 0.00069 0.00027 0.00071 73 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 74 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 75 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 76 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 77 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 78 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 79 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 81 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 83 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 84 2PX 0.00204 -0.00379 0.00483 0.00371 -0.00084 85 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 87 3S -0.00167 0.00223 -0.00139 -0.00138 0.00158 88 3PX 0.00135 -0.00275 0.00429 0.00246 0.00007 89 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 91 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 92 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 93 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 94 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 95 4XZ 0.00004 -0.00024 0.00010 0.00012 0.00001 96 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 98 2S 0.00048 -0.00211 0.00285 0.00166 0.00013 99 11 H 1S 0.00813 -0.00391 0.00110 -0.00251 0.00539 100 2S 0.00887 -0.00647 0.00127 -0.00294 0.00315 101 12 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 102 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 103 13 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 104 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 105 2PX 0.00069 0.00046 0.00128 -0.00034 -0.00087 106 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 107 2PZ -0.00070 -0.00152 -0.00075 0.00058 0.00064 108 3S -0.00058 0.00027 -0.00184 -0.00001 0.00139 109 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 110 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 111 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 112 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 113 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 114 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 115 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 116 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 117 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 118 14 C 1S 0.00001 -0.00012 0.00007 0.00017 -0.00003 119 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 120 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 121 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00029 122 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 123 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 124 3PX 0.00005 -0.00013 -0.00075 -0.00011 0.00037 125 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 126 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00013 127 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 128 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 129 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 130 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 131 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 132 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 133 15 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 134 2S -0.00060 -0.00196 0.00113 0.00088 -0.00011 135 16 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 136 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 137 17 O 1S 0.00028 0.00067 -0.00020 -0.00018 0.00005 138 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 139 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 140 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 141 2PZ -0.00147 -0.00451 0.00238 0.00090 0.00001 142 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 143 3PX 0.00043 0.00271 -0.00153 -0.00093 0.00048 144 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 145 3PZ -0.00085 -0.00363 0.00237 0.00098 0.00000 146 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 147 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 148 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 149 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 150 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 151 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 152 18 C 1S -0.00016 0.00006 -0.00019 -0.00011 -0.00014 153 2S 0.00029 -0.00012 0.00042 0.00015 0.00067 154 2PX -0.00029 0.00036 -0.00099 -0.00019 0.00117 155 2PY -0.00184 0.00130 0.00100 0.00036 0.00007 156 2PZ -0.00088 0.00025 0.00074 0.00048 0.00095 157 3S 0.00200 -0.00190 0.00316 0.00126 0.00103 158 3PX -0.00052 0.00053 -0.00054 -0.00016 0.00135 159 3PY -0.00223 0.00173 0.00070 0.00043 0.00022 160 3PZ -0.00037 -0.00022 0.00025 0.00036 0.00098 161 4XX 0.00001 -0.00005 0.00043 0.00007 -0.00011 162 4YY -0.00009 0.00003 -0.00006 -0.00001 0.00010 163 4ZZ 0.00003 0.00008 -0.00040 -0.00004 -0.00011 164 4XY 0.00007 -0.00016 -0.00004 -0.00014 0.00020 165 4XZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 166 4YZ 0.00002 -0.00011 -0.00006 -0.00013 0.00019 167 19 H 1S -0.00022 0.00006 0.00205 0.00071 -0.00073 168 2S -0.00044 0.00039 0.00214 0.00074 -0.00097 169 20 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 170 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 171 21 C 1S 0.00084 -0.00123 -0.00009 -0.00097 0.00088 172 2S -0.00166 0.00202 0.00010 0.00212 -0.00188 173 2PX -0.00297 0.00498 0.00084 0.00442 -0.00293 174 2PY 0.00122 -0.00142 -0.00141 -0.00173 0.00217 175 2PZ -0.00318 0.00489 0.00066 0.00494 -0.00269 176 3S -0.00463 0.00425 -0.00150 0.00276 -0.00346 177 3PX -0.00173 0.00267 -0.00010 0.00257 -0.00249 178 3PY -0.00016 -0.00012 -0.00119 -0.00113 0.00223 179 3PZ -0.00177 0.00200 -0.00006 0.00265 -0.00177 180 4XX -0.00013 0.00034 -0.00024 -0.00028 -0.00002 181 4YY 0.00035 -0.00027 0.00006 -0.00006 0.00004 182 4ZZ -0.00012 -0.00016 0.00026 0.00023 0.00020 183 4XY -0.00008 -0.00007 -0.00006 -0.00010 0.00004 184 4XZ -0.00025 0.00033 0.00008 0.00020 0.00007 185 4YZ -0.00006 -0.00005 -0.00005 -0.00018 0.00002 186 22 H 1S 0.00025 -0.00164 0.00075 -0.00062 0.00051 187 2S 0.00042 -0.00286 0.00151 -0.00015 0.00175 188 23 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 189 2S 0.00008 0.00050 -0.00209 -0.00260 0.00056 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02492 0.21723 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00020 -0.00032 0.00002 -0.00006 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06335 67 2PX -0.00448 -0.01195 -0.00140 0.00783 0.01175 68 2PY 0.00132 0.00115 0.00105 0.00046 0.00635 69 2PZ 0.00415 0.00746 -0.00024 -0.00695 0.01405 70 3S -0.00487 -0.00908 0.00818 0.01021 -0.17195 71 3PX -0.01026 -0.01681 0.00087 0.00999 0.02120 72 3PY 0.00725 0.01081 -0.00424 -0.00992 0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00676 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ -0.00034 -0.00061 0.00019 0.00060 -0.00382 79 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00390 80 8 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.06712 81 2S -0.00887 -0.01224 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.01933 83 2S -0.00081 -0.00123 0.00178 0.00115 -0.04074 84 2PX -0.00140 0.00781 -0.00449 -0.01194 0.01092 85 2PY -0.00105 -0.00046 -0.00132 -0.00115 -0.08150 86 2PZ -0.00024 -0.00693 0.00415 0.00745 -0.00943 87 3S 0.00819 0.01023 -0.00486 -0.00908 0.00366 88 3PX 0.00087 0.00997 -0.01027 -0.01681 0.00175 89 3PY 0.00425 0.00992 -0.00725 -0.01080 -0.00215 90 3PZ 0.00481 0.00222 -0.00468 -0.00448 -0.00505 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ 0.00019 0.00060 -0.00034 -0.00061 0.00126 96 4YZ 0.00037 0.00057 0.00014 -0.00044 0.00094 97 10 H 1S 0.00126 0.00342 -0.00203 -0.00329 0.01685 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02110 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02696 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00291 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00351 102 2S -0.02781 -0.03282 -0.02017 -0.02681 0.00299 103 13 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 104 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 105 2PX 0.00787 -0.00136 0.00036 -0.00181 0.05525 106 2PY -0.00130 0.00570 0.00029 -0.00247 0.02650 107 2PZ -0.01334 0.00824 -0.00078 -0.00436 0.03854 108 3S 0.00047 0.00858 -0.00178 -0.00258 0.00857 109 3PX 0.00364 -0.00376 0.00173 0.00069 0.02442 110 3PY -0.00135 0.00262 0.00055 -0.00095 0.02159 111 3PZ -0.01084 0.00331 -0.00012 -0.00156 0.01944 112 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 113 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 114 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 115 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 116 4XZ -0.00039 -0.00027 0.00005 0.00015 -0.00528 117 4YZ 0.00060 -0.00033 -0.00007 0.00010 -0.00346 118 14 C 1S -0.00011 0.00007 -0.00011 0.00008 -0.00314 119 2S -0.00046 -0.00106 -0.00047 -0.00106 0.00673 120 2PX -0.00046 0.00132 -0.00046 0.00132 -0.01268 121 2PY 0.00125 0.00019 -0.00124 -0.00019 0.00315 122 2PZ -0.00164 0.00139 -0.00164 0.00140 -0.00739 123 3S 0.00060 -0.00064 0.00058 -0.00066 0.01015 124 3PX -0.00267 -0.00263 -0.00268 -0.00265 -0.01056 125 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00294 126 3PZ -0.00340 -0.00048 -0.00340 -0.00047 -0.00561 127 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 128 4YY 0.00005 -0.00007 0.00005 -0.00008 0.00216 129 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 130 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 131 4XZ 0.00029 -0.00016 0.00029 -0.00016 -0.00080 132 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00033 133 15 H 1S -0.00125 0.00029 -0.00125 0.00030 -0.00128 134 2S -0.00258 0.00180 -0.00257 0.00183 0.00094 135 16 H 1S 0.00014 0.00040 0.00013 0.00040 -0.00640 136 2S 0.00522 0.00336 0.00523 0.00337 -0.00610 137 17 O 1S -0.00024 -0.00051 0.00130 -0.00057 -0.00167 138 2S 0.00104 0.00232 -0.00406 -0.00094 0.00706 139 2PX 0.00036 -0.00180 0.00787 -0.00139 -0.00947 140 2PY -0.00029 0.00247 0.00129 -0.00569 0.02372 141 2PZ -0.00077 -0.00437 -0.01335 0.00828 0.00043 142 3S -0.00178 -0.00258 0.00048 0.00859 -0.00449 143 3PX 0.00173 0.00070 0.00364 -0.00379 -0.00713 144 3PY -0.00055 0.00096 0.00134 -0.00261 0.01440 145 3PZ -0.00012 -0.00157 -0.01084 0.00334 0.00259 146 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 147 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 148 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 149 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 150 4XZ 0.00005 0.00015 -0.00039 -0.00027 -0.00014 151 4YZ 0.00007 -0.00010 -0.00060 0.00033 0.00075 152 18 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 153 2S 0.01592 0.02215 0.00121 0.00001 0.00388 154 2PX 0.02365 0.04594 0.00236 -0.00181 0.00833 155 2PY 0.01144 0.01672 -0.00105 -0.00122 0.00135 156 2PZ 0.02600 0.05318 0.00145 -0.00429 -0.00374 157 3S 0.04114 0.05162 0.00394 0.00087 0.01271 158 3PX 0.02443 0.03545 0.00101 -0.00221 0.00698 159 3PY 0.01412 0.01674 -0.00013 0.00083 0.00303 160 3PZ 0.01728 0.03123 -0.00071 -0.00432 -0.00323 161 4XX 0.00073 0.00121 -0.00012 -0.00076 -0.00136 162 4YY 0.00007 -0.00008 -0.00007 -0.00032 0.00003 163 4ZZ -0.00217 -0.00316 0.00081 0.00188 0.00050 164 4XY 0.00056 0.00134 -0.00086 -0.00189 0.00038 165 4XZ -0.00042 0.00063 0.00019 0.00024 0.00042 166 4YZ 0.00069 0.00166 -0.00072 -0.00174 -0.00007 167 19 H 1S 0.00019 -0.00469 -0.00040 0.00019 -0.00569 168 2S 0.00012 -0.00456 0.00029 -0.00059 -0.00773 169 20 H 1S -0.00920 -0.02130 0.00337 0.00973 0.00527 170 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 171 21 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 172 2S 0.00122 0.00002 0.01592 0.02215 0.00217 173 2PX 0.00236 -0.00181 0.02368 0.04599 0.00249 174 2PY 0.00106 0.00123 -0.01139 -0.01664 0.00146 175 2PZ 0.00145 -0.00429 0.02600 0.05316 0.00247 176 3S 0.00393 0.00085 0.04111 0.05160 0.00505 177 3PX 0.00100 -0.00222 0.02445 0.03547 0.00016 178 3PY 0.00013 -0.00083 -0.01409 -0.01669 0.00059 179 3PZ -0.00073 -0.00434 0.01727 0.03122 0.00228 180 4XX -0.00013 -0.00076 0.00073 0.00122 -0.00015 181 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 182 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 183 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 184 4XZ 0.00019 0.00024 -0.00043 0.00063 0.00023 185 4YZ 0.00072 0.00174 -0.00070 -0.00166 -0.00005 186 22 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 187 2S 0.00687 0.01666 -0.02202 -0.03594 -0.00225 188 23 H 1S -0.00041 0.00018 0.00020 -0.00467 -0.00017 189 2S 0.00028 -0.00061 0.00014 -0.00454 -0.00100 66 67 68 69 70 66 2S 0.33257 67 2PX -0.01998 0.35371 68 2PY -0.01502 -0.03632 0.42805 69 2PZ -0.02170 -0.01905 -0.02886 0.37251 70 3S 0.27270 -0.08756 0.01079 -0.02665 0.29966 71 3PX -0.04292 0.18177 -0.03497 -0.08695 -0.06704 72 3PY -0.00325 -0.04959 0.11867 0.01998 -0.00400 73 3PZ -0.02188 -0.07209 0.00938 0.15203 0.00048 74 4XX -0.01159 0.01053 0.00768 0.01098 -0.00903 75 4YY -0.00125 -0.00616 -0.01253 -0.00529 -0.00021 76 4ZZ -0.00555 -0.00141 0.01278 -0.00454 -0.00500 77 4XY -0.00120 0.00172 0.00375 0.01206 -0.00208 78 4XZ 0.00899 0.00965 0.01029 0.00675 0.00357 79 4YZ -0.00798 0.01323 -0.00742 0.00865 -0.01236 80 8 H 1S 0.13220 -0.07499 0.16954 -0.18398 0.13428 81 2S 0.03914 -0.03836 0.14222 -0.16122 0.04264 82 9 C 1S -0.04074 0.01095 0.08148 -0.00948 0.00368 83 2S 0.07597 -0.02252 -0.16743 0.01929 0.02477 84 2PX -0.02246 0.16289 -0.01409 -0.10688 -0.04722 85 2PY 0.16746 0.01397 -0.32253 -0.03090 0.13777 86 2PZ 0.01918 -0.10690 0.03114 0.12973 0.06405 87 3S 0.02479 -0.04736 -0.13769 0.06424 -0.03678 88 3PX -0.00267 0.10791 -0.01354 -0.06753 -0.02450 89 3PY 0.01920 0.01644 -0.09539 -0.01930 -0.00686 90 3PZ 0.01675 -0.06606 0.03745 0.08652 0.03433 91 4XX -0.00698 -0.00153 0.01249 0.00059 -0.00353 92 4YY 0.01196 0.00050 -0.00768 0.00133 0.01095 93 4ZZ -0.00871 0.00354 0.01074 -0.00493 -0.00908 94 4XY -0.00072 0.01305 -0.00508 -0.00442 -0.00647 95 4XZ -0.00299 -0.00134 0.00510 0.00098 -0.00359 96 4YZ -0.00177 -0.00411 -0.00038 0.01358 -0.00474 97 10 H 1S -0.03778 0.01257 0.04263 -0.00220 -0.07012 98 2S -0.04291 0.02476 0.07151 0.00603 -0.06765 99 11 H 1S 0.00237 0.00431 -0.00875 -0.00434 0.01883 100 2S 0.00463 -0.00196 -0.01593 0.00488 0.02531 101 12 H 1S -0.00612 0.01582 -0.01298 -0.00547 -0.02333 102 2S -0.00425 0.02176 -0.01745 -0.01238 -0.02505 103 13 O 1S -0.00817 -0.02661 -0.00954 -0.02436 0.03491 104 2S 0.01261 0.06257 0.03258 0.05496 -0.08911 105 2PX -0.11974 -0.16215 -0.10597 -0.18093 -0.03533 106 2PY -0.05515 -0.08203 -0.03450 -0.07955 -0.06757 107 2PZ -0.07484 -0.18837 -0.07735 -0.08633 -0.08964 108 3S -0.01457 0.03697 -0.02897 0.05866 -0.13465 109 3PX -0.05739 -0.09463 -0.05563 -0.08461 -0.00254 110 3PY -0.04412 -0.05067 -0.03052 -0.06484 -0.05254 111 3PZ -0.03656 -0.09280 -0.04358 -0.06400 -0.05650 112 4XX 0.00396 -0.00732 0.00643 0.00497 0.00520 113 4YY 0.00122 0.00361 0.00068 0.00434 0.00233 114 4ZZ 0.00154 0.00646 0.00547 -0.00851 0.00370 115 4XY 0.00849 0.00830 -0.00376 0.00942 0.00425 116 4XZ 0.00877 0.00426 0.00366 0.00103 0.00577 117 4YZ 0.00613 0.01220 -0.00314 0.00307 0.00522 118 14 C 1S 0.00638 0.01152 -0.00990 0.00089 0.00659 119 2S -0.01754 -0.03150 0.03286 0.00091 -0.00918 120 2PX 0.03069 0.02353 -0.02099 0.02325 0.04601 121 2PY -0.00784 -0.03053 -0.02362 -0.03727 0.01699 122 2PZ 0.01915 0.02702 -0.00822 -0.00101 0.03497 123 3S -0.01295 -0.04936 0.04942 -0.00082 0.00518 124 3PX 0.01966 -0.00272 -0.01597 0.03445 0.02794 125 3PY -0.00739 -0.03168 -0.00312 -0.02776 0.00492 126 3PZ 0.00943 0.01390 -0.00429 -0.00633 0.00687 127 4XX 0.00210 0.00733 0.00190 0.00472 -0.00284 128 4YY -0.00472 -0.00926 -0.00494 -0.00647 -0.00306 129 4ZZ 0.00371 0.00745 0.00112 0.00216 0.00512 130 4XY -0.00165 -0.00085 0.00201 -0.00226 -0.00068 131 4XZ 0.00197 0.00588 -0.00055 0.00268 0.00163 132 4YZ -0.00055 -0.00624 0.00077 0.00038 -0.00114 133 15 H 1S 0.00253 0.00527 0.00494 0.00592 -0.00399 134 2S -0.00185 0.03559 -0.00679 -0.02526 -0.02479 135 16 H 1S 0.01540 0.02377 0.00703 0.01456 0.03113 136 2S 0.01493 0.04141 -0.00541 0.01430 0.02965 137 17 O 1S 0.00506 0.00607 -0.00187 0.00720 -0.02205 138 2S -0.01594 -0.01456 0.01744 -0.01527 0.04464 139 2PX 0.02369 -0.05406 -0.04108 0.03138 0.03902 140 2PY -0.05642 -0.02195 0.05730 -0.01762 -0.12849 141 2PZ -0.00374 0.05069 -0.04296 -0.05474 -0.01854 142 3S -0.00279 -0.04409 -0.02612 -0.04174 0.08735 143 3PX 0.01770 -0.04781 -0.02584 0.03641 0.03136 144 3PY -0.03755 -0.02403 0.04143 -0.00845 -0.08186 145 3PZ -0.00726 0.05534 -0.03224 -0.04925 -0.02232 146 4XX -0.00011 -0.00296 0.00359 0.00422 0.00069 147 4YY -0.00240 -0.00041 0.00269 0.00110 -0.00732 148 4ZZ -0.00105 0.00402 0.00273 -0.00165 -0.00196 149 4XY -0.00216 -0.00302 0.00611 0.00029 0.00007 150 4XZ 0.00039 0.00122 -0.00119 0.00038 0.00026 151 4YZ -0.00153 -0.00079 0.00423 0.00014 0.00025 152 18 C 1S 0.00480 -0.00742 0.00329 0.00118 0.00751 153 2S -0.00790 0.02077 -0.00691 -0.00214 -0.01861 154 2PX -0.01838 0.02874 -0.01257 -0.00752 -0.03650 155 2PY -0.00289 0.00194 -0.00483 0.00436 -0.00835 156 2PZ 0.00643 -0.00452 0.00858 -0.00897 0.02680 157 3S -0.02728 0.02697 -0.02358 -0.01475 -0.03278 158 3PX -0.01247 0.00064 -0.00632 -0.00746 -0.01723 159 3PY -0.00508 0.01966 -0.00938 -0.00329 -0.01615 160 3PZ 0.00395 -0.00526 0.00968 -0.01191 0.01055 161 4XX 0.00219 -0.00744 0.00215 0.00482 0.00463 162 4YY -0.00022 0.00283 -0.00071 -0.00169 -0.00125 163 4ZZ -0.00107 0.00457 -0.00136 -0.00251 -0.00270 164 4XY -0.00071 0.00066 -0.00040 -0.00003 -0.00136 165 4XZ -0.00107 0.00080 -0.00036 0.00009 -0.00061 166 4YZ 0.00035 0.00036 -0.00022 -0.00084 0.00098 167 19 H 1S 0.01142 -0.02669 0.00982 0.01420 0.02482 168 2S 0.01691 -0.06151 0.01884 0.03321 0.03964 169 20 H 1S -0.00989 0.02035 -0.00879 -0.00530 -0.03050 170 2S -0.00351 0.01469 -0.00002 -0.01677 -0.02132 171 21 C 1S 0.00181 -0.00869 0.00054 0.00636 0.00589 172 2S -0.00414 0.01776 -0.00137 -0.01399 -0.00782 173 2PX -0.00431 0.02089 0.00078 -0.01475 -0.01470 174 2PY -0.00201 0.00592 0.00078 -0.00442 -0.00702 175 2PZ -0.00327 0.01050 0.00033 -0.01052 -0.01729 176 3S -0.00646 0.06644 -0.01066 -0.04812 -0.02351 177 3PX 0.00019 0.00536 0.00063 0.00108 -0.00235 178 3PY 0.00053 -0.00024 0.00524 0.00525 -0.00617 179 3PZ -0.00321 0.01260 0.00322 -0.01132 -0.01202 180 4XX 0.00025 -0.00239 0.00105 0.00074 0.00063 181 4YY -0.00008 0.00133 -0.00075 -0.00048 -0.00002 182 4ZZ 0.00035 0.00044 -0.00031 -0.00003 -0.00020 183 4XY -0.00012 -0.00015 -0.00039 0.00053 -0.00068 184 4XZ -0.00039 0.00156 0.00014 -0.00103 -0.00133 185 4YZ 0.00010 -0.00041 0.00071 0.00021 0.00091 186 22 H 1S 0.00094 0.00029 0.00054 0.00171 0.00696 187 2S 0.00354 -0.01052 0.00519 0.00986 0.00816 188 23 H 1S -0.00011 -0.00824 0.00091 0.00463 0.00307 189 2S 0.00164 -0.02948 0.00629 0.02403 0.00907 71 72 73 74 75 71 3PX 0.12473 72 3PY -0.03313 0.05431 73 3PZ -0.06147 0.02265 0.08174 74 4XX 0.00247 0.00219 0.00351 0.00257 75 4YY 0.00008 -0.00157 -0.00049 -0.00066 0.00122 76 4ZZ -0.00044 0.00161 -0.00234 -0.00051 -0.00036 77 4XY -0.00129 0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 -0.00012 0.00029 -0.00086 79 4YZ 0.00582 -0.00152 0.00033 0.00050 -0.00004 80 8 H 1S -0.02269 0.03639 -0.06121 -0.00934 -0.00167 81 2S 0.00484 0.02192 -0.05495 -0.00723 -0.00147 82 9 C 1S 0.00177 0.00213 -0.00505 0.00306 -0.00652 83 2S -0.00271 -0.01917 0.01676 -0.00698 0.01196 84 2PX 0.10790 -0.01650 -0.06604 -0.00154 0.00051 85 2PY 0.01347 -0.09536 -0.03737 -0.01249 0.00768 86 2PZ -0.06752 0.01938 0.08655 0.00060 0.00131 87 3S -0.02460 0.00693 0.03440 -0.00353 0.01095 88 3PX 0.06257 -0.01794 -0.05315 -0.00136 -0.00199 89 3PY 0.01790 -0.01861 -0.01741 -0.00402 0.00317 90 3PZ -0.05315 0.01743 0.04911 0.00175 -0.00133 91 4XX -0.00135 0.00402 0.00175 0.00068 -0.00030 92 4YY -0.00199 -0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ 0.00425 0.00187 -0.00197 0.00019 -0.00030 94 4XY 0.00819 -0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 0.00229 0.00006 0.00025 96 4YZ -0.00509 0.00303 0.00620 0.00048 -0.00008 97 10 H 1S 0.00641 0.02493 -0.00024 0.00263 0.00052 98 2S 0.00798 0.02646 -0.00152 0.00349 -0.00295 99 11 H 1S 0.00227 -0.00883 -0.00334 -0.00027 0.00011 100 2S -0.00330 -0.00984 0.00171 0.00020 0.00003 101 12 H 1S 0.01586 0.00393 -0.00445 0.00013 0.00115 102 2S 0.01979 0.00220 -0.00895 -0.00085 0.00170 103 13 O 1S 0.00475 -0.01020 0.00952 -0.00322 0.00182 104 2S -0.01372 0.02119 -0.02437 0.00839 -0.00409 105 2PX -0.03142 -0.01154 -0.03236 0.00945 0.00918 106 2PY 0.02143 0.04806 -0.00629 -0.01047 0.01654 107 2PZ -0.07251 -0.03326 -0.03095 -0.02940 0.00565 108 3S -0.02481 0.01206 -0.02986 0.00468 -0.00024 109 3PX -0.02164 0.00066 -0.00687 0.00784 0.00558 110 3PY 0.01952 0.02861 -0.00931 -0.00632 0.01096 111 3PZ -0.03126 -0.02422 -0.02966 -0.02040 0.00316 112 4XX -0.00493 0.00303 0.00340 -0.00032 -0.00004 113 4YY -0.00108 -0.00265 0.00113 0.00061 -0.00085 114 4ZZ 0.00568 0.00102 -0.00309 0.00039 0.00003 115 4XY 0.00179 -0.00214 0.00152 -0.00057 -0.00024 116 4XZ 0.00025 0.00086 -0.00111 -0.00006 -0.00022 117 4YZ 0.00470 -0.00169 -0.00029 0.00114 -0.00030 118 14 C 1S 0.00869 -0.00707 -0.00110 -0.00090 0.00096 119 2S -0.01919 0.01699 0.00906 0.00265 -0.00239 120 2PX 0.02152 -0.00386 0.00788 -0.00613 0.00375 121 2PY -0.02819 -0.02954 -0.02185 0.00294 -0.00283 122 2PZ 0.02188 0.00445 -0.00484 -0.00296 0.00195 123 3S -0.02303 0.02301 0.01583 0.00059 -0.00173 124 3PX -0.00701 0.00175 0.01562 -0.00036 0.00157 125 3PY -0.01051 0.00031 -0.00460 -0.00022 0.00093 126 3PZ 0.01224 -0.00258 -0.00743 -0.00345 0.00071 127 4XX 0.00315 -0.00097 0.00061 -0.00048 -0.00031 128 4YY -0.00456 -0.00140 -0.00241 0.00034 0.00018 129 4ZZ 0.00388 0.00126 0.00065 0.00021 0.00013 130 4XY 0.00386 0.00347 0.00208 -0.00026 0.00068 131 4XZ 0.00126 0.00086 0.00070 0.00104 -0.00015 132 4YZ -0.00306 0.00150 0.00113 -0.00104 0.00032 133 15 H 1S 0.00737 -0.00320 0.00177 -0.00398 -0.00002 134 2S 0.03242 -0.01792 -0.02144 -0.00782 0.00013 135 16 H 1S 0.01289 0.01181 0.00641 0.00095 0.00056 136 2S 0.01984 0.00733 0.00352 0.00366 0.00073 137 17 O 1S -0.00009 0.00840 -0.00191 0.00001 -0.00112 138 2S 0.00142 -0.01357 0.00724 0.00037 0.00166 139 2PX -0.06127 -0.00426 0.00350 0.00316 -0.00309 140 2PY 0.02257 0.07206 0.02402 -0.00010 0.00537 141 2PZ 0.06047 -0.04181 -0.03847 -0.00257 -0.00238 142 3S -0.00887 -0.03795 -0.00343 -0.00164 0.00285 143 3PX -0.05159 0.00043 0.01118 0.00260 -0.00146 144 3PY 0.00997 0.05020 0.01956 -0.00019 0.00403 145 3PZ 0.05503 -0.03132 -0.03407 -0.00153 -0.00135 146 4XX -0.00177 0.00133 0.00260 -0.00003 0.00007 147 4YY 0.00045 0.00374 0.00171 0.00023 0.00005 148 4ZZ 0.00144 0.00125 -0.00161 0.00020 -0.00008 149 4XY -0.00314 0.00169 0.00009 0.00042 -0.00039 150 4XZ 0.00113 0.00043 0.00069 -0.00002 0.00029 151 4YZ -0.00006 -0.00031 -0.00022 0.00011 -0.00036 152 18 C 1S -0.00619 0.00413 0.00045 -0.00102 0.00005 153 2S 0.00785 -0.00704 -0.00999 0.00157 -0.00062 154 2PX 0.01114 -0.02236 -0.01892 0.00369 -0.00094 155 2PY -0.00189 -0.00382 0.00285 0.00007 -0.00025 156 2PZ -0.00121 0.01032 -0.00720 -0.00053 -0.00026 157 3S 0.01690 -0.01115 -0.01679 0.00054 0.00010 158 3PX -0.00041 -0.00820 -0.00771 0.00120 0.00021 159 3PY 0.01070 -0.00503 -0.00601 -0.00010 -0.00016 160 3PZ -0.00269 0.00540 -0.00717 -0.00164 -0.00010 161 4XX -0.00475 0.00286 0.00364 0.00008 -0.00005 162 4YY 0.00209 -0.00033 -0.00131 -0.00006 0.00005 163 4ZZ 0.00276 -0.00257 -0.00178 -0.00011 0.00000 164 4XY 0.00007 -0.00068 -0.00051 0.00012 -0.00001 165 4XZ 0.00060 -0.00055 -0.00030 0.00013 -0.00004 166 4YZ 0.00028 0.00030 -0.00062 -0.00010 0.00003 167 19 H 1S -0.01504 0.01743 0.01524 -0.00108 0.00009 168 2S -0.03712 0.02693 0.03099 -0.00018 0.00024 169 20 H 1S 0.00988 -0.01593 -0.00564 0.00064 -0.00016 170 2S 0.00875 -0.01605 -0.00798 -0.00125 0.00008 171 21 C 1S -0.00658 0.00088 0.00574 -0.00012 0.00005 172 2S 0.01730 -0.00302 -0.00704 0.00019 0.00008 173 2PX 0.01934 0.00354 -0.00956 0.00068 -0.00046 174 2PY 0.00217 0.00164 -0.00872 0.00028 0.00026 175 2PZ 0.01182 -0.00359 -0.00538 -0.00014 0.00027 176 3S 0.04978 -0.01823 -0.03328 -0.00132 -0.00051 177 3PX 0.00347 0.00166 -0.00068 0.00064 -0.00060 178 3PY -0.00336 0.00513 -0.00081 0.00024 0.00012 179 3PZ 0.01095 -0.00282 -0.00582 -0.00021 -0.00002 180 4XX -0.00100 -0.00021 0.00097 -0.00006 0.00007 181 4YY 0.00067 -0.00047 -0.00066 0.00003 -0.00001 182 4ZZ -0.00018 0.00081 -0.00019 -0.00002 -0.00003 183 4XY -0.00054 -0.00060 -0.00011 0.00007 -0.00001 184 4XZ 0.00122 -0.00003 -0.00087 0.00001 -0.00003 185 4YZ -0.00033 0.00057 0.00004 0.00002 -0.00003 186 22 H 1S -0.00101 0.00437 0.00150 0.00022 -0.00037 187 2S -0.01120 0.01101 0.00609 0.00037 -0.00044 188 23 H 1S -0.00533 -0.00560 0.00481 -0.00021 0.00032 189 2S -0.02227 -0.00152 0.01617 0.00068 0.00028 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ 0.00049 0.00038 0.00159 79 4YZ 0.00000 0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 0.00355 -0.01345 0.21512 81 2S 0.00844 -0.00604 0.00266 -0.01023 0.15896 82 9 C 1S 0.00376 -0.00011 0.00126 -0.00093 0.01686 83 2S -0.00872 0.00072 -0.00299 0.00175 -0.03779 84 2PX 0.00354 -0.01305 -0.00133 0.00411 0.01255 85 2PY -0.01074 -0.00507 -0.00510 -0.00040 -0.04265 86 2PZ -0.00491 0.00442 0.00098 -0.01358 -0.00216 87 3S -0.00908 0.00648 -0.00359 0.00472 -0.07011 88 3PX 0.00425 -0.00819 0.00003 0.00509 0.00642 89 3PY -0.00188 -0.00235 -0.00294 0.00302 -0.02493 90 3PZ -0.00196 0.00436 0.00229 -0.00620 -0.00019 91 4XX 0.00019 -0.00013 0.00006 -0.00048 0.00263 92 4YY -0.00031 0.00009 0.00025 0.00008 0.00051 93 4ZZ 0.00079 0.00000 0.00011 0.00019 0.00229 94 4XY -0.00001 0.00003 0.00031 0.00058 -0.00243 95 4XZ 0.00011 -0.00031 0.00001 -0.00019 0.00114 96 4YZ -0.00019 0.00058 0.00019 0.00061 -0.00700 97 10 H 1S 0.00228 0.00243 0.00114 0.00701 -0.00991 98 2S 0.00487 0.00041 0.00217 0.00665 -0.00500 99 11 H 1S -0.00015 -0.00109 -0.00041 0.00054 -0.00200 100 2S -0.00073 -0.00139 -0.00109 0.00106 -0.00900 101 12 H 1S -0.00051 -0.00129 -0.00029 0.00132 -0.00755 102 2S -0.00047 -0.00010 0.00036 0.00092 -0.00512 103 13 O 1S -0.00090 -0.00470 -0.00505 -0.00413 0.01282 104 2S 0.00235 0.01079 0.01161 0.00923 -0.02691 105 2PX -0.01399 -0.00449 -0.02005 -0.01221 0.01030 106 2PY -0.00638 0.01261 -0.01477 0.00926 -0.02050 107 2PZ 0.02477 -0.01652 -0.00340 -0.00084 0.05197 108 3S 0.00267 0.01469 0.00972 0.01449 -0.06288 109 3PX -0.01125 0.00028 -0.01187 -0.00700 -0.00200 110 3PY -0.00436 0.00710 -0.01042 0.00564 -0.01344 111 3PZ 0.01746 -0.01091 -0.00065 0.00083 0.04013 112 4XX 0.00019 0.00022 0.00006 -0.00013 0.00263 113 4YY 0.00032 -0.00094 0.00074 -0.00074 0.00078 114 4ZZ -0.00048 0.00014 -0.00023 -0.00017 0.00410 115 4XY 0.00030 0.00006 0.00079 0.00053 -0.00297 116 4XZ 0.00002 0.00024 0.00065 0.00001 0.00342 117 4YZ -0.00107 0.00033 0.00029 0.00010 -0.00327 118 14 C 1S -0.00057 0.00137 0.00004 0.00181 -0.00640 119 2S 0.00112 -0.00302 0.00068 -0.00437 0.01742 120 2PX -0.00264 0.00532 -0.00384 0.00547 -0.02348 121 2PY 0.00156 -0.00802 -0.00057 -0.00723 0.02367 122 2PZ -0.00165 0.00252 -0.00166 0.00160 -0.00883 123 3S 0.00098 -0.00263 -0.00112 -0.00502 0.02693 124 3PX -0.00328 0.00344 -0.00084 0.00130 -0.01896 125 3PY -0.00015 -0.00334 -0.00257 -0.00314 0.01604 126 3PZ 0.00177 0.00021 0.00038 0.00124 0.00207 127 4XX 0.00078 -0.00045 0.00076 0.00012 0.00020 128 4YY -0.00013 0.00018 -0.00039 -0.00003 -0.00001 129 4ZZ -0.00068 0.00033 -0.00018 0.00020 -0.00168 130 4XY -0.00053 0.00051 -0.00063 0.00023 -0.00039 131 4XZ -0.00079 0.00003 0.00020 -0.00020 -0.00196 132 4YZ 0.00065 -0.00033 -0.00006 0.00012 0.00185 133 15 H 1S 0.00291 -0.00086 0.00022 0.00136 0.00315 134 2S 0.00705 -0.00259 0.00116 0.00382 0.00884 135 16 H 1S -0.00334 0.00174 -0.00117 -0.00005 -0.00859 136 2S -0.00572 0.00256 -0.00167 0.00087 -0.01971 137 17 O 1S -0.00027 0.00006 0.00024 0.00031 -0.00278 138 2S 0.00067 0.00010 -0.00049 -0.00054 0.00879 139 2PX -0.00289 0.00582 0.00024 0.00542 -0.02791 140 2PY -0.00049 -0.00300 -0.00140 -0.00363 0.02038 141 2PZ 0.00310 0.00420 0.00090 0.00347 -0.00864 142 3S -0.00036 0.00067 -0.00291 -0.00097 0.01002 143 3PX -0.00278 0.00413 0.00006 0.00252 -0.02085 144 3PY -0.00066 -0.00134 -0.00124 -0.00270 0.01408 145 3PZ 0.00229 0.00166 0.00035 0.00313 -0.00677 146 4XX -0.00004 0.00054 0.00008 -0.00008 -0.00019 147 4YY -0.00002 -0.00036 0.00014 -0.00034 0.00068 148 4ZZ 0.00005 -0.00011 -0.00004 0.00041 -0.00004 149 4XY 0.00016 0.00033 0.00011 0.00020 0.00091 150 4XZ -0.00022 0.00000 -0.00009 0.00008 -0.00087 151 4YZ 0.00031 0.00040 0.00015 0.00004 0.00058 152 18 C 1S -0.00016 0.00019 -0.00002 -0.00076 0.00421 153 2S -0.00009 -0.00037 0.00007 0.00131 -0.00920 154 2PX -0.00063 -0.00065 -0.00012 0.00182 -0.01301 155 2PY -0.00044 0.00021 0.00013 -0.00009 -0.00258 156 2PZ 0.00031 -0.00053 -0.00085 -0.00048 0.00494 157 3S 0.00096 -0.00252 -0.00241 0.00406 -0.02194 158 3PX -0.00054 -0.00016 -0.00067 0.00018 -0.00375 159 3PY 0.00022 0.00030 0.00049 0.00080 -0.00554 160 3PZ 0.00151 -0.00096 0.00008 -0.00020 0.01039 161 4XX -0.00012 -0.00002 -0.00026 -0.00012 -0.00003 162 4YY 0.00008 -0.00005 0.00009 0.00007 0.00008 163 4ZZ 0.00012 0.00006 0.00026 0.00005 0.00030 164 4XY -0.00004 -0.00003 -0.00001 0.00007 -0.00049 165 4XZ -0.00001 -0.00005 -0.00010 0.00011 -0.00093 166 4YZ 0.00002 -0.00003 0.00002 -0.00001 0.00025 167 19 H 1S -0.00012 0.00011 -0.00077 -0.00087 0.00330 168 2S -0.00138 0.00081 -0.00156 -0.00221 0.00435 169 20 H 1S 0.00013 0.00028 0.00112 0.00061 -0.00266 170 2S 0.00120 0.00041 0.00224 -0.00075 0.01259 171 21 C 1S -0.00043 0.00017 -0.00013 -0.00020 -0.00056 172 2S 0.00076 -0.00072 0.00013 0.00039 0.00176 173 2PX 0.00081 -0.00118 0.00000 0.00086 0.00018 174 2PY 0.00015 0.00033 0.00030 0.00029 -0.00124 175 2PZ 0.00080 0.00008 -0.00001 0.00017 0.00333 176 3S 0.00261 -0.00093 0.00191 0.00114 0.00838 177 3PX 0.00021 -0.00002 0.00029 0.00053 -0.00245 178 3PY -0.00005 0.00104 0.00101 -0.00020 -0.00016 179 3PZ 0.00076 0.00008 0.00045 0.00033 0.00378 180 4XX -0.00007 0.00035 0.00009 -0.00034 0.00117 181 4YY 0.00001 -0.00013 -0.00005 0.00013 -0.00054 182 4ZZ 0.00003 -0.00023 -0.00006 0.00018 -0.00040 183 4XY -0.00004 0.00004 0.00000 0.00001 -0.00032 184 4XZ 0.00007 -0.00002 0.00002 0.00002 0.00018 185 4YZ -0.00001 0.00005 0.00000 -0.00007 0.00017 186 22 H 1S -0.00001 -0.00092 -0.00020 0.00054 -0.00221 187 2S -0.00021 -0.00096 -0.00034 0.00087 -0.00346 188 23 H 1S -0.00032 0.00129 0.00034 -0.00108 0.00273 189 2S -0.00144 0.00305 0.00062 -0.00220 0.00043 81 82 83 84 85 81 2S 0.14250 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06334 0.33256 84 2PX 0.02473 0.01176 -0.01998 0.35370 85 2PY -0.07155 -0.00634 0.01500 0.03630 0.42805 86 2PZ 0.00611 0.01404 -0.02170 -0.01905 0.02884 87 3S -0.06764 -0.17200 0.27275 -0.08765 -0.01083 88 3PX 0.00799 0.02121 -0.04293 0.18175 0.03493 89 3PY -0.02647 -0.00657 0.00325 0.04954 0.11868 90 3PZ -0.00146 0.00673 -0.02183 -0.07207 -0.00934 91 4XX 0.00349 -0.01239 -0.01159 0.01053 -0.00768 92 4YY -0.00296 -0.01714 -0.00125 -0.00616 0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 -0.00141 -0.01278 94 4XY -0.00041 -0.00069 0.00120 -0.00172 0.00375 95 4XZ 0.00216 -0.00382 0.00899 0.00965 -0.01028 96 4YZ -0.00665 -0.00389 0.00797 -0.01323 -0.00744 97 10 H 1S -0.00502 -0.06711 0.13218 -0.07497 -0.16959 98 2S -0.00014 -0.01672 0.03913 -0.03835 -0.14226 99 11 H 1S -0.00474 0.00352 -0.00613 0.01583 0.01299 100 2S -0.01454 0.00300 -0.00427 0.02177 0.01748 101 12 H 1S -0.00283 -0.00157 0.00237 0.00430 0.00873 102 2S 0.00158 -0.00290 0.00461 -0.00196 0.01589 103 13 O 1S 0.01379 -0.00167 0.00506 0.00606 0.00188 104 2S -0.02821 0.00707 -0.01596 -0.01455 -0.01746 105 2PX 0.00391 -0.00948 0.02372 -0.05406 0.04111 106 2PY -0.02782 -0.02371 0.05641 0.02196 0.05734 107 2PZ 0.09366 0.00044 -0.00379 0.05070 0.04290 108 3S -0.05497 -0.00449 -0.00280 -0.04407 0.02608 109 3PX -0.01333 -0.00713 0.01772 -0.04783 0.02587 110 3PY -0.01586 -0.01439 0.03754 0.02404 0.04146 111 3PZ 0.06762 0.00260 -0.00730 0.05535 0.03219 112 4XX 0.00065 0.00035 -0.00011 -0.00296 -0.00358 113 4YY 0.00208 0.00145 -0.00240 -0.00041 -0.00269 114 4ZZ 0.00237 0.00100 -0.00105 0.00402 -0.00274 115 4XY -0.00282 -0.00095 0.00216 0.00302 0.00611 116 4XZ 0.00108 -0.00014 0.00039 0.00122 0.00119 117 4YZ -0.00476 -0.00075 0.00153 0.00079 0.00423 118 14 C 1S -0.00665 -0.00314 0.00638 0.01152 0.00990 119 2S 0.01863 0.00673 -0.01753 -0.03150 -0.03286 120 2PX -0.03205 -0.01267 0.03067 0.02354 0.02100 121 2PY 0.02339 -0.00315 0.00786 0.03052 -0.02356 122 2PZ -0.02334 -0.00739 0.01914 0.02701 0.00822 123 3S 0.02467 0.01015 -0.01294 -0.04934 -0.04941 124 3PX -0.02622 -0.01056 0.01965 -0.00270 0.01599 125 3PY 0.01284 -0.00295 0.00742 0.03170 -0.00307 126 3PZ 0.00065 -0.00561 0.00942 0.01389 0.00429 127 4XX 0.00291 -0.00080 0.00210 0.00733 -0.00190 128 4YY -0.00055 0.00216 -0.00472 -0.00926 0.00494 129 4ZZ -0.00352 -0.00172 0.00371 0.00744 -0.00112 130 4XY -0.00063 -0.00068 0.00166 0.00086 0.00201 131 4XZ -0.00319 -0.00080 0.00197 0.00587 0.00055 132 4YZ 0.00224 -0.00033 0.00056 0.00624 0.00076 133 15 H 1S 0.01185 -0.00128 0.00252 0.00530 -0.00494 134 2S 0.02648 0.00095 -0.00187 0.03561 0.00677 135 16 H 1S -0.02133 -0.00639 0.01539 0.02375 -0.00702 136 2S -0.03374 -0.00610 0.01492 0.04137 0.00542 137 17 O 1S -0.00197 0.00574 -0.00817 -0.02660 0.00952 138 2S 0.00720 -0.01014 0.01260 0.06257 -0.03253 139 2PX -0.05713 0.05527 -0.11977 -0.16228 0.10593 140 2PY 0.04583 -0.02649 0.05513 0.08200 -0.03443 141 2PZ 0.00696 0.03853 -0.07483 -0.18832 0.07731 142 3S -0.00122 0.00860 -0.01458 0.03693 0.02903 143 3PX -0.04125 0.02443 -0.05741 -0.09472 0.05562 144 3PY 0.02973 -0.02158 0.04411 0.05066 -0.03046 145 3PZ 0.00658 0.01944 -0.03656 -0.09278 0.04357 146 4XX 0.00011 -0.00264 0.00397 -0.00731 -0.00644 147 4YY 0.00223 -0.00114 0.00121 0.00361 -0.00068 148 4ZZ -0.00076 -0.00133 0.00154 0.00646 -0.00547 149 4XY -0.00028 0.00424 -0.00849 -0.00830 -0.00376 150 4XZ -0.00097 -0.00528 0.00877 0.00427 -0.00366 151 4YZ 0.00074 0.00346 -0.00612 -0.01219 -0.00314 152 18 C 1S 0.00015 -0.00111 0.00181 -0.00869 -0.00054 153 2S -0.00447 0.00217 -0.00415 0.01777 0.00135 154 2PX 0.00106 0.00250 -0.00432 0.02087 -0.00080 155 2PY 0.00321 -0.00146 0.00201 -0.00592 0.00076 156 2PZ -0.01332 0.00247 -0.00326 0.01049 -0.00034 157 3S -0.01605 0.00507 -0.00647 0.06636 0.01067 158 3PX 0.00224 0.00016 0.00019 0.00530 -0.00062 159 3PY 0.00100 -0.00059 -0.00054 0.00026 0.00519 160 3PZ 0.00217 0.00228 -0.00319 0.01253 -0.00324 161 4XX -0.00258 -0.00016 0.00025 -0.00239 -0.00105 162 4YY 0.00051 0.00001 -0.00008 0.00133 0.00075 163 4ZZ 0.00254 -0.00016 0.00035 0.00044 0.00031 164 4XY 0.00004 0.00002 0.00012 0.00015 -0.00039 165 4XZ -0.00077 0.00023 -0.00039 0.00156 -0.00014 166 4YZ -0.00041 0.00005 -0.00009 0.00041 0.00071 167 19 H 1S -0.00995 -0.00017 -0.00010 -0.00825 -0.00090 168 2S -0.01571 -0.00101 0.00166 -0.02951 -0.00626 169 20 H 1S 0.01601 -0.00089 0.00092 0.00031 -0.00055 170 2S 0.03128 -0.00225 0.00353 -0.01050 -0.00519 171 21 C 1S -0.00210 -0.00252 0.00480 -0.00742 -0.00329 172 2S 0.00547 0.00389 -0.00791 0.02077 0.00692 173 2PX 0.00031 0.00833 -0.01838 0.02875 0.01257 174 2PY -0.00297 -0.00134 0.00288 -0.00192 -0.00484 175 2PZ 0.01128 -0.00374 0.00642 -0.00451 -0.00858 176 3S 0.02176 0.01272 -0.02732 0.02705 0.02353 177 3PX -0.00373 0.00698 -0.01248 0.00068 0.00631 178 3PY -0.00073 -0.00304 0.00507 -0.01965 -0.00943 179 3PZ 0.00923 -0.00322 0.00393 -0.00517 -0.00968 180 4XX 0.00199 -0.00136 0.00219 -0.00744 -0.00215 181 4YY -0.00065 0.00003 -0.00022 0.00284 0.00071 182 4ZZ -0.00129 0.00050 -0.00107 0.00457 0.00135 183 4XY 0.00003 -0.00038 0.00071 -0.00066 -0.00040 184 4XZ 0.00047 0.00042 -0.00107 0.00081 0.00036 185 4YZ -0.00042 0.00008 -0.00035 -0.00036 -0.00022 186 22 H 1S -0.00825 0.00527 -0.00988 0.02032 0.00879 187 2S -0.01426 0.00153 -0.00349 0.01466 0.00000 188 23 H 1S 0.00831 -0.00569 0.01142 -0.02669 -0.00982 189 2S 0.00476 -0.00774 0.01692 -0.06152 -0.01885 86 87 88 89 90 86 2PZ 0.37249 87 3S -0.02652 0.29978 88 3PX -0.08693 -0.06712 0.12471 89 3PY -0.01995 0.00399 0.03308 0.05430 90 3PZ 0.15204 0.00055 -0.06145 -0.02261 0.08174 91 4XX 0.01099 -0.00903 0.00247 -0.00219 0.00350 92 4YY -0.00529 -0.00021 0.00008 0.00158 -0.00049 93 4ZZ -0.00455 -0.00500 -0.00043 -0.00161 -0.00234 94 4XY -0.01206 0.00207 0.00129 0.00261 -0.00470 95 4XZ 0.00675 0.00357 0.00042 -0.00121 -0.00012 96 4YZ -0.00864 0.01236 -0.00582 -0.00152 -0.00033 97 10 H 1S -0.18396 0.13427 -0.02269 -0.03641 -0.06120 98 2S -0.16121 0.04262 0.00484 -0.02194 -0.05495 99 11 H 1S -0.00548 -0.02333 0.01587 -0.00395 -0.00445 100 2S -0.01241 -0.02508 0.01980 -0.00222 -0.00896 101 12 H 1S -0.00433 0.01882 0.00227 0.00882 -0.00334 102 2S 0.00487 0.02527 -0.00328 0.00983 0.00170 103 13 O 1S 0.00720 -0.02203 -0.00010 -0.00839 -0.00189 104 2S -0.01528 0.04461 0.00142 0.01355 0.00720 105 2PX 0.03139 0.03897 -0.06132 0.00423 0.00344 106 2PY 0.01756 0.12847 -0.02256 0.07207 -0.02409 107 2PZ -0.05477 -0.01854 0.06054 0.04181 -0.03838 108 3S -0.04179 0.08730 -0.00885 0.03795 -0.00350 109 3PX 0.03642 0.03134 -0.05164 -0.00044 0.01113 110 3PY 0.00841 0.08184 -0.00996 0.05020 -0.01960 111 3PZ -0.04926 -0.02234 0.05507 0.03131 -0.03400 112 4XX 0.00423 0.00070 -0.00177 -0.00133 0.00260 113 4YY 0.00111 -0.00732 0.00045 -0.00374 0.00171 114 4ZZ -0.00165 -0.00196 0.00144 -0.00125 -0.00161 115 4XY -0.00029 -0.00006 0.00314 0.00169 -0.00008 116 4XZ 0.00038 0.00026 0.00113 -0.00043 0.00069 117 4YZ -0.00014 -0.00025 0.00006 -0.00031 0.00021 118 14 C 1S 0.00088 0.00660 0.00869 0.00707 -0.00109 119 2S 0.00093 -0.00918 -0.01919 -0.01699 0.00905 120 2PX 0.02321 0.04599 0.02154 0.00388 0.00787 121 2PY 0.03727 -0.01694 0.02818 -0.02953 0.02187 122 2PZ -0.00103 0.03498 0.02187 -0.00444 -0.00485 123 3S -0.00080 0.00520 -0.02302 -0.02300 0.01582 124 3PX 0.03441 0.02793 -0.00699 -0.00174 0.01560 125 3PY 0.02778 -0.00488 0.01051 0.00031 0.00461 126 3PZ -0.00634 0.00688 0.01224 0.00258 -0.00741 127 4XX 0.00471 -0.00284 0.00316 0.00097 0.00062 128 4YY -0.00647 -0.00306 -0.00456 0.00140 -0.00241 129 4ZZ 0.00216 0.00512 0.00388 -0.00127 0.00065 130 4XY 0.00227 0.00068 -0.00386 0.00347 -0.00208 131 4XZ 0.00267 0.00163 0.00125 -0.00087 0.00070 132 4YZ -0.00037 0.00114 0.00306 0.00150 -0.00113 133 15 H 1S 0.00591 -0.00400 0.00741 0.00321 0.00178 134 2S -0.02526 -0.02481 0.03245 0.01792 -0.02139 135 16 H 1S 0.01455 0.03112 0.01288 -0.01182 0.00639 136 2S 0.01429 0.02962 0.01981 -0.00735 0.00349 137 17 O 1S -0.02435 0.03493 0.00476 0.01020 0.00953 138 2S 0.05493 -0.08915 -0.01373 -0.02120 -0.02438 139 2PX -0.18093 -0.03545 -0.03149 0.01150 -0.03245 140 2PY 0.07951 0.06760 -0.02143 0.04808 0.00627 141 2PZ -0.08632 -0.08962 -0.07250 0.03328 -0.03087 142 3S 0.05860 -0.13471 -0.02485 -0.01206 -0.02986 143 3PX -0.08462 -0.00261 -0.02168 -0.00067 -0.00694 144 3PY 0.06481 0.05257 -0.01951 0.02863 0.00929 145 3PZ -0.06402 -0.05651 -0.03125 0.02424 -0.02961 146 4XX 0.00497 0.00521 -0.00493 -0.00303 0.00340 147 4YY 0.00434 0.00233 -0.00108 0.00265 0.00113 148 4ZZ -0.00851 0.00369 0.00568 -0.00102 -0.00309 149 4XY -0.00942 -0.00425 -0.00179 -0.00214 -0.00152 150 4XZ 0.00103 0.00578 0.00025 -0.00086 -0.00112 151 4YZ -0.00307 -0.00522 -0.00470 -0.00169 0.00029 152 18 C 1S 0.00636 0.00592 -0.00659 -0.00087 0.00573 153 2S -0.01399 -0.00785 0.01730 0.00302 -0.00704 154 2PX -0.01473 -0.01474 0.01931 -0.00356 -0.00954 155 2PY 0.00441 0.00699 -0.00216 0.00162 0.00873 156 2PZ -0.01053 -0.01729 0.01183 0.00357 -0.00539 157 3S -0.04803 -0.02352 0.04971 0.01819 -0.03321 158 3PX 0.00113 -0.00234 0.00343 -0.00168 -0.00064 159 3PY -0.00526 0.00613 0.00337 0.00511 0.00081 160 3PZ -0.01127 -0.01198 0.01091 0.00279 -0.00579 161 4XX 0.00074 0.00063 -0.00100 0.00021 0.00097 162 4YY -0.00049 -0.00002 0.00068 0.00047 -0.00066 163 4ZZ -0.00004 -0.00020 -0.00017 -0.00081 -0.00019 164 4XY -0.00053 0.00068 0.00054 -0.00060 0.00011 165 4XZ -0.00103 -0.00133 0.00122 0.00003 -0.00086 166 4YZ -0.00021 -0.00091 0.00033 0.00057 -0.00004 167 19 H 1S 0.00462 0.00311 -0.00534 0.00559 0.00481 168 2S 0.02402 0.00914 -0.02229 0.00152 0.01616 169 20 H 1S 0.00171 0.00693 -0.00100 -0.00437 0.00150 170 2S 0.00985 0.00816 -0.01118 -0.01100 0.00609 171 21 C 1S 0.00118 0.00752 -0.00621 -0.00413 0.00045 172 2S -0.00214 -0.01863 0.00786 0.00703 -0.00999 173 2PX -0.00753 -0.03653 0.01115 0.02234 -0.01894 174 2PY -0.00437 0.00837 0.00189 -0.00381 -0.00288 175 2PZ -0.00897 0.02678 -0.00121 -0.01032 -0.00721 176 3S -0.01485 -0.03290 0.01699 0.01116 -0.01684 177 3PX -0.00752 -0.01726 -0.00038 0.00820 -0.00775 178 3PY 0.00326 0.01616 -0.01069 -0.00503 0.00599 179 3PZ -0.01193 0.01050 -0.00264 -0.00539 -0.00720 180 4XX 0.00482 0.00463 -0.00474 -0.00286 0.00364 181 4YY -0.00169 -0.00125 0.00209 0.00033 -0.00131 182 4ZZ -0.00251 -0.00270 0.00276 0.00257 -0.00177 183 4XY 0.00003 0.00136 -0.00008 -0.00068 0.00051 184 4XZ 0.00008 -0.00063 0.00061 0.00055 -0.00031 185 4YZ 0.00084 -0.00098 -0.00027 0.00030 0.00062 186 22 H 1S -0.00528 -0.03048 0.00987 0.01591 -0.00561 187 2S -0.01672 -0.02128 0.00872 0.01602 -0.00793 188 23 H 1S 0.01420 0.02484 -0.01504 -0.01742 0.01523 189 2S 0.03322 0.03967 -0.03713 -0.02692 0.03098 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ 0.00029 -0.00086 0.00049 -0.00038 0.00159 96 4YZ -0.00050 0.00003 0.00000 0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 0.00355 98 2S -0.00724 -0.00147 0.00845 0.00604 0.00266 99 11 H 1S 0.00013 0.00116 -0.00051 0.00130 -0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 -0.00042 102 2S 0.00020 0.00003 -0.00073 0.00139 -0.00109 103 13 O 1S 0.00001 -0.00112 -0.00027 -0.00006 0.00024 104 2S 0.00037 0.00166 0.00067 -0.00010 -0.00049 105 2PX 0.00316 -0.00309 -0.00288 -0.00582 0.00024 106 2PY 0.00010 -0.00537 0.00049 -0.00300 0.00140 107 2PZ -0.00257 -0.00237 0.00311 -0.00420 0.00091 108 3S -0.00165 0.00285 -0.00035 -0.00067 -0.00291 109 3PX 0.00260 -0.00146 -0.00278 -0.00412 0.00006 110 3PY 0.00019 -0.00403 0.00065 -0.00134 0.00124 111 3PZ -0.00153 -0.00135 0.00230 -0.00166 0.00036 112 4XX -0.00003 0.00007 -0.00004 -0.00054 0.00008 113 4YY 0.00023 0.00005 -0.00002 0.00036 0.00014 114 4ZZ 0.00020 -0.00008 0.00005 0.00010 -0.00004 115 4XY -0.00042 0.00039 -0.00016 0.00033 -0.00011 116 4XZ -0.00002 0.00029 -0.00022 0.00000 -0.00009 117 4YZ -0.00011 0.00036 -0.00031 0.00040 -0.00015 118 14 C 1S -0.00090 0.00096 -0.00057 -0.00137 0.00004 119 2S 0.00265 -0.00239 0.00111 0.00301 0.00068 120 2PX -0.00613 0.00374 -0.00264 -0.00532 -0.00384 121 2PY -0.00294 0.00283 -0.00156 -0.00803 0.00057 122 2PZ -0.00295 0.00195 -0.00165 -0.00252 -0.00166 123 3S 0.00059 -0.00173 0.00098 0.00263 -0.00112 124 3PX -0.00036 0.00157 -0.00328 -0.00344 -0.00084 125 3PY 0.00022 -0.00093 0.00015 -0.00335 0.00257 126 3PZ -0.00345 0.00071 0.00177 -0.00021 0.00039 127 4XX -0.00048 -0.00031 0.00078 0.00045 0.00076 128 4YY 0.00034 0.00017 -0.00013 -0.00018 -0.00039 129 4ZZ 0.00021 0.00013 -0.00067 -0.00033 -0.00018 130 4XY 0.00026 -0.00068 0.00053 0.00051 0.00063 131 4XZ 0.00104 -0.00015 -0.00079 -0.00003 0.00020 132 4YZ 0.00104 -0.00032 -0.00065 -0.00033 0.00006 133 15 H 1S -0.00398 -0.00002 0.00291 0.00085 0.00022 134 2S -0.00781 0.00013 0.00705 0.00259 0.00116 135 16 H 1S 0.00094 0.00056 -0.00334 -0.00174 -0.00117 136 2S 0.00366 0.00073 -0.00572 -0.00256 -0.00167 137 17 O 1S -0.00323 0.00182 -0.00090 0.00470 -0.00505 138 2S 0.00839 -0.00409 0.00234 -0.01079 0.01161 139 2PX 0.00943 0.00918 -0.01397 0.00449 -0.02006 140 2PY 0.01046 -0.01653 0.00637 0.01261 0.01476 141 2PZ -0.02941 0.00565 0.02477 0.01651 -0.00338 142 3S 0.00469 -0.00025 0.00266 -0.01469 0.00972 143 3PX 0.00783 0.00558 -0.01124 -0.00028 -0.01187 144 3PY 0.00632 -0.01096 0.00436 0.00711 0.01042 145 3PZ -0.02040 0.00317 0.01747 0.01091 -0.00064 146 4XX -0.00032 -0.00004 0.00019 -0.00022 0.00006 147 4YY 0.00061 -0.00085 0.00032 0.00094 0.00074 148 4ZZ 0.00039 0.00003 -0.00048 -0.00014 -0.00023 149 4XY 0.00057 0.00024 -0.00030 0.00006 -0.00079 150 4XZ -0.00006 -0.00022 0.00002 -0.00024 0.00065 151 4YZ -0.00114 0.00030 0.00107 0.00033 -0.00029 152 18 C 1S -0.00012 0.00005 -0.00043 -0.00017 -0.00013 153 2S 0.00019 0.00008 0.00076 0.00072 0.00013 154 2PX 0.00068 -0.00046 0.00081 0.00117 0.00000 155 2PY -0.00028 -0.00026 -0.00015 0.00033 -0.00030 156 2PZ -0.00014 0.00027 0.00080 -0.00008 -0.00001 157 3S -0.00132 -0.00050 0.00260 0.00093 0.00191 158 3PX 0.00064 -0.00060 0.00021 0.00002 0.00029 159 3PY -0.00024 -0.00012 0.00006 0.00104 -0.00101 160 3PZ -0.00021 -0.00002 0.00076 -0.00008 0.00045 161 4XX -0.00006 0.00007 -0.00007 -0.00035 0.00009 162 4YY 0.00003 -0.00001 0.00001 0.00013 -0.00005 163 4ZZ -0.00002 -0.00004 0.00003 0.00023 -0.00006 164 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 165 4XZ 0.00001 -0.00003 0.00007 0.00002 0.00002 166 4YZ -0.00002 0.00003 0.00001 0.00005 0.00000 167 19 H 1S -0.00021 0.00033 -0.00032 -0.00128 0.00034 168 2S 0.00068 0.00028 -0.00144 -0.00305 0.00062 169 20 H 1S 0.00022 -0.00038 -0.00001 0.00092 -0.00021 170 2S 0.00037 -0.00044 -0.00021 0.00096 -0.00035 171 21 C 1S -0.00102 0.00005 -0.00016 -0.00019 -0.00002 172 2S 0.00157 -0.00062 -0.00010 0.00037 0.00007 173 2PX 0.00369 -0.00094 -0.00063 0.00065 -0.00012 174 2PY -0.00007 0.00025 0.00044 0.00021 -0.00013 175 2PZ -0.00053 -0.00026 0.00031 0.00053 -0.00085 176 3S 0.00053 0.00010 0.00098 0.00252 -0.00241 177 3PX 0.00120 0.00021 -0.00053 0.00017 -0.00067 178 3PY 0.00009 0.00016 -0.00021 0.00030 -0.00049 179 3PZ -0.00165 -0.00010 0.00151 0.00096 0.00009 180 4XX 0.00008 -0.00005 -0.00011 0.00002 -0.00026 181 4YY -0.00006 0.00005 0.00008 0.00005 0.00009 182 4ZZ -0.00011 0.00000 0.00012 -0.00006 0.00026 183 4XY -0.00012 0.00001 0.00004 -0.00003 0.00001 184 4XZ 0.00013 -0.00004 -0.00001 0.00005 -0.00010 185 4YZ 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 186 22 H 1S 0.00064 -0.00016 0.00013 -0.00028 0.00112 187 2S -0.00125 0.00008 0.00120 -0.00041 0.00224 188 23 H 1S -0.00108 0.00009 -0.00012 -0.00011 -0.00077 189 2S -0.00019 0.00024 -0.00138 -0.00081 -0.00157 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.01345 0.21513 98 2S 0.01024 0.15898 0.14254 99 11 H 1S -0.00132 -0.00756 -0.00285 0.21689 100 2S -0.00092 -0.00514 0.00156 0.17480 0.16312 101 12 H 1S -0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S -0.00106 -0.00899 -0.01452 -0.00097 -0.00327 103 13 O 1S -0.00031 -0.00279 -0.00197 0.00034 0.00124 104 2S 0.00054 0.00880 0.00720 -0.00088 -0.00302 105 2PX -0.00542 -0.02793 -0.05720 0.00064 0.00816 106 2PY -0.00364 -0.02038 -0.04584 0.00349 0.00102 107 2PZ -0.00347 -0.00861 0.00706 0.00570 -0.00002 108 3S 0.00097 0.01006 -0.00117 -0.00296 -0.00581 109 3PX -0.00252 -0.02087 -0.04130 0.00010 0.00565 110 3PY -0.00270 -0.01409 -0.02975 0.00390 0.00232 111 3PZ -0.00313 -0.00675 0.00665 0.00487 -0.00050 112 4XX 0.00008 -0.00019 0.00011 -0.00010 0.00025 113 4YY 0.00034 0.00068 0.00223 0.00003 -0.00002 114 4ZZ -0.00041 -0.00004 -0.00077 0.00005 -0.00007 115 4XY 0.00019 -0.00092 0.00028 0.00015 0.00003 116 4XZ -0.00008 -0.00087 -0.00097 0.00001 -0.00014 117 4YZ 0.00004 -0.00058 -0.00074 0.00004 0.00035 118 14 C 1S -0.00181 -0.00639 -0.00664 0.00009 0.00086 119 2S 0.00437 0.01742 0.01862 -0.00066 -0.00313 120 2PX -0.00547 -0.02347 -0.03202 -0.00114 0.00343 121 2PY -0.00723 -0.02369 -0.02342 -0.00164 0.00632 122 2PZ -0.00160 -0.00882 -0.02334 0.00106 0.00331 123 3S 0.00502 0.02692 0.02466 -0.00022 -0.00302 124 3PX -0.00130 -0.01896 -0.02621 -0.00044 0.00209 125 3PY -0.00314 -0.01606 -0.01287 0.00107 0.00436 126 3PZ -0.00124 0.00207 0.00067 -0.00048 0.00068 127 4XX -0.00012 0.00020 0.00292 -0.00008 -0.00033 128 4YY 0.00003 -0.00001 -0.00055 0.00008 0.00029 129 4ZZ -0.00020 -0.00167 -0.00352 0.00010 0.00030 130 4XY 0.00023 0.00039 0.00063 0.00008 -0.00018 131 4XZ 0.00020 -0.00196 -0.00320 0.00028 0.00021 132 4YZ 0.00012 -0.00185 -0.00224 0.00034 -0.00030 133 15 H 1S -0.00136 0.00315 0.01187 -0.00109 -0.00100 134 2S -0.00381 0.00885 0.02652 -0.00069 -0.00061 135 16 H 1S 0.00005 -0.00859 -0.02134 0.00047 0.00154 136 2S -0.00088 -0.01971 -0.03377 0.00051 0.00165 137 17 O 1S 0.00413 0.01282 0.01379 0.00125 -0.00309 138 2S -0.00922 -0.02690 -0.02820 -0.00262 0.00679 139 2PX 0.01220 0.01029 0.00387 0.00528 0.00003 140 2PY 0.00927 0.02050 0.02782 0.00240 -0.01307 141 2PZ 0.00083 0.05198 0.09372 -0.00186 0.00162 142 3S -0.01448 -0.06288 -0.05496 -0.00519 0.01144 143 3PX 0.00699 -0.00199 -0.01335 0.00312 -0.00015 144 3PY 0.00564 0.01344 0.01586 0.00103 -0.00826 145 3PZ -0.00083 0.04014 0.06768 0.00061 0.00428 146 4XX 0.00013 0.00263 0.00065 -0.00048 -0.00078 147 4YY 0.00074 0.00078 0.00208 0.00064 -0.00041 148 4ZZ 0.00017 0.00410 0.00237 0.00015 0.00015 149 4XY 0.00053 0.00297 0.00282 0.00034 0.00006 150 4XZ -0.00001 0.00342 0.00108 -0.00032 0.00008 151 4YZ 0.00010 0.00327 0.00477 -0.00055 -0.00024 152 18 C 1S 0.00020 -0.00055 -0.00210 -0.00735 -0.00920 153 2S -0.00039 0.00177 0.00549 0.01455 0.01851 154 2PX -0.00086 0.00017 0.00031 0.00328 0.01493 155 2PY 0.00029 0.00125 0.00298 -0.03619 -0.05933 156 2PZ -0.00017 0.00334 0.01127 0.00282 0.01384 157 3S -0.00113 0.00834 0.02171 0.04866 0.05329 158 3PX -0.00053 -0.00248 -0.00376 -0.00061 0.00390 159 3PY -0.00020 0.00018 0.00076 -0.03681 -0.04916 160 3PZ -0.00033 0.00378 0.00921 0.00269 0.00737 161 4XX 0.00034 0.00117 0.00199 -0.00016 0.00001 162 4YY -0.00013 -0.00054 -0.00065 -0.00011 0.00026 163 4ZZ -0.00018 -0.00040 -0.00129 -0.00079 -0.00200 164 4XY 0.00001 0.00033 -0.00003 0.00163 0.00254 165 4XZ -0.00001 0.00018 0.00048 0.00031 0.00109 166 4YZ -0.00007 -0.00017 0.00043 0.00123 0.00177 167 19 H 1S 0.00108 0.00274 0.00830 -0.00554 -0.01301 168 2S 0.00220 0.00043 0.00473 -0.01240 -0.01782 169 20 H 1S -0.00054 -0.00222 -0.00824 -0.00709 -0.01832 170 2S -0.00087 -0.00347 -0.01426 -0.01347 -0.02633 171 21 C 1S 0.00076 0.00421 0.00015 0.01192 0.01495 172 2S -0.00131 -0.00921 -0.00447 -0.02349 -0.02651 173 2PX -0.00182 -0.01301 0.00104 -0.02593 -0.05284 174 2PY -0.00009 0.00258 -0.00322 0.03149 0.05867 175 2PZ 0.00048 0.00493 -0.01333 -0.02255 -0.04427 176 3S -0.00406 -0.02189 -0.01596 -0.07034 -0.07134 177 3PX -0.00018 -0.00373 0.00227 -0.02245 -0.03190 178 3PY 0.00080 0.00557 -0.00097 0.00895 0.01733 179 3PZ 0.00020 0.01038 0.00217 -0.01990 -0.02751 180 4XX 0.00012 -0.00003 -0.00259 -0.00106 -0.00228 181 4YY -0.00007 0.00008 0.00051 0.00653 0.00714 182 4ZZ -0.00005 0.00030 0.00254 -0.00226 -0.00258 183 4XY 0.00007 0.00049 -0.00004 -0.00354 -0.00144 184 4XZ -0.00011 -0.00093 -0.00077 -0.00069 -0.00284 185 4YZ -0.00001 -0.00025 0.00041 -0.00328 -0.00150 186 22 H 1S -0.00061 -0.00266 0.01601 -0.01314 -0.00819 187 2S 0.00075 0.01259 0.03127 -0.01113 -0.00324 188 23 H 1S 0.00087 0.00330 -0.00996 -0.00865 -0.00363 189 2S 0.00221 0.00436 -0.01571 -0.00560 -0.00186 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17481 0.16313 103 13 O 1S 0.00124 -0.00308 2.07561 104 2S -0.00260 0.00677 -0.17779 0.50274 105 2PX 0.00525 0.00000 -0.00635 0.01602 0.61896 106 2PY -0.00239 0.01301 -0.03934 0.07420 0.05182 107 2PZ -0.00184 0.00161 -0.01472 0.02193 -0.12923 108 3S -0.00515 0.01141 -0.24632 0.59435 0.01663 109 3PX 0.00310 -0.00017 -0.00455 0.01074 0.37212 110 3PY -0.00103 0.00822 -0.02577 0.04953 0.05983 111 3PZ 0.00062 0.00427 -0.01066 0.01633 -0.13511 112 4XX -0.00048 -0.00078 -0.01619 -0.00080 -0.00624 113 4YY 0.00063 -0.00041 -0.01262 -0.00842 -0.00035 114 4ZZ 0.00014 0.00015 -0.01277 -0.00780 0.00493 115 4XY -0.00034 -0.00006 0.00166 -0.00377 -0.02715 116 4XZ -0.00031 0.00008 -0.00340 0.00727 -0.00842 117 4YZ 0.00055 0.00024 0.00109 -0.00217 0.00342 118 14 C 1S 0.00010 0.00086 0.00369 -0.00673 -0.03471 119 2S -0.00067 -0.00313 -0.00203 0.00299 0.07273 120 2PX -0.00114 0.00343 0.02028 -0.04951 -0.09690 121 2PY 0.00163 -0.00630 -0.02802 0.06708 0.17472 122 2PZ 0.00107 0.00331 0.00808 -0.01882 -0.03598 123 3S -0.00023 -0.00303 0.02965 -0.07504 0.04355 124 3PX -0.00044 0.00209 -0.00241 0.00617 -0.01034 125 3PY -0.00108 -0.00436 -0.00259 0.00242 0.07791 126 3PZ -0.00047 0.00069 -0.00277 0.00519 -0.04616 127 4XX -0.00008 -0.00033 0.00099 -0.00186 -0.02082 128 4YY 0.00007 0.00029 -0.00619 0.01488 0.02163 129 4ZZ 0.00010 0.00030 0.00363 -0.00782 -0.00450 130 4XY -0.00008 0.00018 0.00596 -0.01406 -0.00417 131 4XZ 0.00028 0.00021 -0.00064 0.00193 0.00781 132 4YZ -0.00034 0.00030 0.00162 -0.00410 -0.01290 133 15 H 1S -0.00108 -0.00100 0.00801 -0.02062 -0.06404 134 2S -0.00068 -0.00061 0.00100 -0.00592 -0.12385 135 16 H 1S 0.00047 0.00154 0.01123 -0.02517 0.00186 136 2S 0.00051 0.00165 0.00725 -0.01491 0.02332 137 17 O 1S 0.00034 0.00124 0.00077 -0.00160 -0.00910 138 2S -0.00088 -0.00302 -0.00160 0.00453 0.01811 139 2PX 0.00065 0.00815 -0.00910 0.01813 0.00971 140 2PY -0.00349 -0.00104 0.01111 -0.02881 0.00655 141 2PZ 0.00569 -0.00002 -0.00310 0.00330 -0.01634 142 3S -0.00296 -0.00582 -0.01102 0.02308 0.07521 143 3PX 0.00011 0.00565 -0.01176 0.02562 0.02096 144 3PY -0.00390 -0.00234 0.00498 -0.01320 0.01231 145 3PZ 0.00487 -0.00050 -0.00397 0.00693 -0.00999 146 4XX -0.00010 0.00025 0.00000 0.00009 -0.00255 147 4YY 0.00003 -0.00003 0.00031 -0.00108 0.00115 148 4ZZ 0.00005 -0.00007 -0.00004 0.00051 -0.00203 149 4XY -0.00015 -0.00003 -0.00099 0.00234 0.00158 150 4XZ 0.00001 -0.00015 0.00039 -0.00093 0.00036 151 4YZ -0.00004 -0.00035 -0.00056 0.00137 -0.00055 152 18 C 1S 0.01192 0.01495 0.00044 -0.00137 0.00296 153 2S -0.02350 -0.02652 -0.00157 0.00300 -0.01008 154 2PX -0.02588 -0.05277 -0.00371 0.00679 -0.01532 155 2PY -0.03153 -0.05877 -0.00109 0.00234 -0.00093 156 2PZ -0.02254 -0.04426 0.00111 -0.00124 0.00049 157 3S -0.07034 -0.07135 -0.00155 -0.00301 -0.01337 158 3PX -0.02242 -0.03187 -0.00042 -0.00192 0.00451 159 3PY -0.00899 -0.01739 -0.00367 0.00816 -0.01168 160 3PZ -0.01992 -0.02753 -0.00070 0.00096 -0.01567 161 4XX -0.00107 -0.00228 0.00051 -0.00101 0.00386 162 4YY 0.00654 0.00714 -0.00008 0.00029 -0.00161 163 4ZZ -0.00226 -0.00258 -0.00048 0.00113 -0.00363 164 4XY 0.00353 0.00143 -0.00014 0.00024 -0.00018 165 4XZ -0.00070 -0.00285 -0.00004 -0.00002 -0.00019 166 4YZ 0.00327 0.00148 -0.00009 0.00023 -0.00050 167 19 H 1S -0.00867 -0.00364 0.00282 -0.00546 0.01672 168 2S -0.00562 -0.00188 0.00487 -0.01001 0.04162 169 20 H 1S -0.01312 -0.00816 -0.00258 0.00478 -0.01276 170 2S -0.01110 -0.00321 -0.00236 0.00441 -0.02355 171 21 C 1S -0.00735 -0.00920 0.00015 -0.00020 0.00393 172 2S 0.01455 0.01851 0.00042 -0.00070 -0.00728 173 2PX 0.00326 0.01492 0.00037 -0.00066 -0.00858 174 2PY 0.03620 0.05936 -0.00041 0.00025 -0.00459 175 2PZ 0.00277 0.01374 -0.00059 0.00108 -0.00520 176 3S 0.04866 0.05328 -0.00489 0.01225 -0.03596 177 3PX -0.00062 0.00390 -0.00124 0.00374 -0.00299 178 3PY 0.03681 0.04917 -0.00169 0.00436 -0.00524 179 3PZ 0.00263 0.00729 -0.00039 0.00091 -0.00689 180 4XX -0.00016 0.00001 -0.00012 0.00034 0.00105 181 4YY -0.00012 0.00025 0.00003 -0.00012 -0.00047 182 4ZZ -0.00078 -0.00199 0.00011 -0.00034 -0.00047 183 4XY -0.00162 -0.00254 -0.00017 0.00034 -0.00025 184 4XZ 0.00031 0.00110 -0.00006 0.00013 -0.00064 185 4YZ -0.00123 -0.00178 0.00003 0.00002 0.00013 186 22 H 1S -0.00710 -0.01834 0.00093 -0.00183 -0.00017 187 2S -0.01350 -0.02635 0.00141 -0.00309 0.00321 188 23 H 1S -0.00553 -0.01300 -0.00084 0.00221 0.00346 189 2S -0.01237 -0.01779 -0.00167 0.00459 0.01450 106 107 108 109 110 106 2PY 0.66754 107 2PZ 0.00026 0.74385 108 3S 0.21226 0.11206 0.76058 109 3PX 0.06147 -0.14990 0.01066 0.23558 110 3PY 0.42596 0.00055 0.13522 0.05351 0.27450 111 3PZ 0.00845 0.49379 0.07651 -0.12929 0.00437 112 4XX 0.00495 0.00255 -0.00067 -0.00334 0.00252 113 4YY -0.04102 0.00095 -0.01783 -0.00225 -0.02579 114 4ZZ 0.00627 -0.01859 -0.01079 0.00471 0.00415 115 4XY -0.00460 0.00501 -0.00351 -0.01606 -0.00407 116 4XZ -0.00122 -0.00375 0.00701 -0.00438 -0.00132 117 4YZ -0.00831 -0.02954 -0.00676 0.00422 -0.00516 118 14 C 1S 0.05993 -0.01057 0.01957 -0.01125 0.03578 119 2S -0.13214 0.01812 -0.05251 0.02666 -0.07757 120 2PX 0.18921 -0.03505 -0.03488 -0.05640 0.11135 121 2PY -0.22053 0.06345 0.03412 0.07987 -0.13349 122 2PZ 0.06969 -0.01039 -0.01700 -0.00579 0.03808 123 3S -0.09849 0.00495 -0.13434 0.01207 -0.05908 124 3PX 0.06247 -0.04482 0.01246 -0.00013 0.03570 125 3PY -0.01590 0.01983 -0.00763 0.04103 -0.00583 126 3PZ 0.02575 0.04516 0.01192 -0.02741 0.01361 127 4XX -0.00949 0.01055 -0.00485 -0.01459 -0.00613 128 4YY 0.00441 0.00455 0.02277 0.01356 0.00341 129 4ZZ 0.00732 -0.01652 -0.01118 -0.00074 0.00408 130 4XY 0.02790 -0.01234 -0.01301 0.00047 0.01782 131 4XZ -0.00849 -0.01794 -0.00159 0.00694 -0.00507 132 4YZ 0.00888 0.02081 -0.00068 -0.00861 0.00511 133 15 H 1S 0.01287 0.05214 -0.03252 -0.05657 0.00785 134 2S 0.03428 0.13122 0.00355 -0.09831 0.02122 135 16 H 1S 0.01428 -0.06399 -0.05214 0.01064 0.00656 136 2S 0.03431 -0.11730 -0.03217 0.03142 0.02006 137 17 O 1S -0.01112 -0.00310 -0.01102 -0.01177 -0.00498 138 2S 0.02883 0.00331 0.02308 0.02561 0.01321 139 2PX -0.00654 -0.01634 0.07514 0.02099 -0.01227 140 2PY 0.13503 -0.00428 -0.06159 0.00495 0.10393 141 2PZ 0.00426 -0.01311 0.01898 -0.01555 0.00623 142 3S 0.06166 0.01885 0.06983 0.06315 0.03228 143 3PX -0.00494 -0.01553 0.06309 0.02447 -0.00921 144 3PY 0.10394 -0.00627 -0.03223 0.00923 0.07743 145 3PZ 0.00409 -0.01048 0.01413 -0.01260 0.00646 146 4XX 0.00358 -0.00261 0.00030 -0.00109 0.00177 147 4YY -0.00255 -0.00062 -0.00504 0.00019 -0.00042 148 4ZZ 0.00079 -0.00134 0.00033 -0.00127 0.00037 149 4XY -0.00245 -0.00155 0.00364 0.00128 -0.00200 150 4XZ 0.00261 -0.00268 -0.00163 0.00074 0.00161 151 4YZ -0.00314 -0.00083 0.00165 -0.00027 -0.00232 152 18 C 1S -0.00165 0.00004 -0.00055 0.00206 -0.00172 153 2S -0.00189 -0.00151 0.01056 -0.00959 -0.00106 154 2PX 0.00018 0.00340 0.02855 -0.01531 -0.00127 155 2PY 0.00206 -0.00211 0.00687 0.00032 0.00054 156 2PZ 0.00204 0.00840 -0.01186 0.00168 0.00237 157 3S 0.03549 0.03265 0.01109 -0.01570 0.02545 158 3PX 0.01304 0.00609 0.01173 -0.00001 0.00761 159 3PY 0.00110 0.00411 0.01351 -0.00816 0.00039 160 3PZ 0.00290 0.03338 -0.00009 -0.01210 0.00170 161 4XX -0.00036 -0.00241 -0.00312 0.00320 -0.00004 162 4YY -0.00047 0.00108 0.00022 -0.00123 -0.00027 163 4ZZ -0.00057 0.00235 0.00269 -0.00273 -0.00060 164 4XY -0.00002 -0.00008 0.00112 -0.00027 -0.00008 165 4XZ 0.00045 0.00013 0.00008 -0.00015 0.00037 166 4YZ 0.00027 0.00117 0.00005 -0.00031 0.00016 167 19 H 1S 0.00082 -0.00972 -0.02005 0.01461 0.00185 168 2S 0.00279 -0.02838 -0.02791 0.03393 0.00265 169 20 H 1S -0.00189 0.00316 0.01926 -0.01152 -0.00251 170 2S -0.00791 0.02461 0.01854 -0.01924 -0.00759 171 21 C 1S 0.00083 -0.00361 -0.00062 0.00366 0.00033 172 2S 0.00075 0.00759 -0.00499 -0.00588 0.00159 173 2PX -0.00008 0.00809 -0.00697 -0.00780 0.00074 174 2PY -0.00242 0.00168 0.00506 -0.00547 -0.00191 175 2PZ -0.00214 0.00525 0.00340 -0.00518 -0.00124 176 3S -0.01186 0.03081 0.01358 -0.02878 -0.00689 177 3PX -0.00709 -0.00080 0.00143 -0.00215 -0.00481 178 3PY -0.00816 -0.00401 0.00752 -0.00359 -0.00665 179 3PZ -0.00424 0.00186 0.00148 -0.00619 -0.00280 180 4XX -0.00003 -0.00118 0.00070 0.00108 -0.00013 181 4YY 0.00019 0.00025 -0.00016 -0.00051 0.00027 182 4ZZ 0.00049 0.00073 -0.00058 -0.00048 0.00030 183 4XY -0.00005 -0.00016 0.00126 -0.00023 -0.00013 184 4XZ -0.00020 0.00038 0.00015 -0.00058 -0.00013 185 4YZ -0.00009 -0.00034 -0.00041 0.00025 -0.00005 186 22 H 1S 0.00170 0.00091 -0.00730 0.00048 0.00153 187 2S 0.00048 -0.00476 -0.00844 0.00270 0.00016 188 23 H 1S -0.00090 -0.00469 0.00626 0.00396 -0.00109 189 2S -0.00448 -0.02098 0.01139 0.01388 -0.00491 111 112 113 114 115 111 3PZ 0.33557 112 4XX 0.00185 0.00074 113 4YY -0.00022 -0.00028 0.00293 114 4ZZ -0.01187 0.00002 -0.00029 0.00115 115 4XY 0.00537 0.00009 0.00013 -0.00025 0.00154 116 4XZ -0.00179 0.00011 -0.00005 0.00011 0.00035 117 4YZ -0.01899 -0.00027 0.00043 0.00061 0.00006 118 14 C 1S -0.00086 -0.00075 -0.00707 0.00146 0.00478 119 2S -0.00021 0.00110 0.01324 -0.00268 -0.00902 120 2PX -0.00522 0.00914 -0.01503 0.00327 0.00118 121 2PY 0.02265 -0.00066 0.01035 -0.00276 -0.00632 122 2PZ -0.02127 -0.00076 -0.00495 0.00640 0.00327 123 3S -0.00682 0.00254 0.00995 -0.00061 -0.00667 124 3PX -0.02734 0.00328 -0.00460 0.00084 -0.00074 125 3PY 0.00587 0.00023 0.00087 -0.00006 -0.00320 126 3PZ 0.02747 0.00008 -0.00199 0.00090 0.00251 127 4XX 0.00907 0.00018 0.00064 -0.00056 0.00093 128 4YY 0.00147 -0.00055 -0.00033 -0.00034 -0.00083 129 4ZZ -0.01072 0.00023 -0.00056 0.00092 0.00020 130 4XY -0.00718 0.00004 -0.00123 0.00065 0.00007 131 4XZ -0.01303 -0.00057 0.00071 0.00050 -0.00009 132 4YZ 0.01492 0.00022 -0.00036 -0.00038 0.00046 133 15 H 1S 0.04854 0.00535 -0.00056 -0.00301 -0.00115 134 2S 0.10792 0.00406 -0.00325 -0.00390 0.00318 135 16 H 1S -0.05255 0.00087 0.00015 0.00490 -0.00128 136 2S -0.08477 -0.00049 -0.00211 0.00625 -0.00065 137 17 O 1S -0.00397 0.00000 0.00031 -0.00004 0.00099 138 2S 0.00694 0.00009 -0.00108 0.00051 -0.00234 139 2PX -0.00997 -0.00255 0.00115 -0.00202 -0.00158 140 2PY -0.00410 -0.00359 0.00255 -0.00080 -0.00246 141 2PZ -0.01050 -0.00262 -0.00063 -0.00135 0.00155 142 3S 0.01404 0.00030 -0.00505 0.00033 -0.00364 143 3PX -0.01257 -0.00108 0.00019 -0.00127 -0.00128 144 3PY -0.00649 -0.00177 0.00042 -0.00037 -0.00200 145 3PZ -0.00571 -0.00182 -0.00090 -0.00048 0.00105 146 4XX -0.00182 0.00036 -0.00033 0.00001 -0.00004 147 4YY -0.00089 -0.00033 0.00088 -0.00023 -0.00016 148 4ZZ -0.00048 0.00001 -0.00023 0.00030 0.00004 149 4XY -0.00105 0.00004 0.00016 -0.00004 -0.00043 150 4XZ -0.00199 0.00003 -0.00012 0.00017 -0.00001 151 4YZ -0.00130 0.00004 0.00005 -0.00001 -0.00006 152 18 C 1S -0.00059 0.00012 -0.00010 -0.00034 -0.00009 153 2S -0.00081 -0.00090 -0.00042 -0.00011 0.00065 154 2PX 0.00059 -0.00191 -0.00058 -0.00008 0.00087 155 2PY -0.00217 -0.00015 -0.00020 0.00015 0.00031 156 2PZ 0.00828 0.00081 0.00036 0.00070 -0.00007 157 3S 0.02352 -0.00072 -0.00274 -0.00033 0.00087 158 3PX 0.00186 -0.00083 -0.00091 -0.00005 -0.00015 159 3PY 0.00478 -0.00053 -0.00032 0.00009 0.00069 160 3PZ 0.02469 0.00058 -0.00001 -0.00031 0.00047 161 4XX -0.00227 0.00032 0.00003 -0.00004 -0.00017 162 4YY 0.00116 -0.00008 0.00004 0.00002 0.00006 163 4ZZ 0.00196 -0.00019 0.00003 -0.00001 0.00016 164 4XY -0.00018 -0.00006 -0.00001 -0.00001 0.00001 165 4XZ 0.00011 -0.00002 -0.00002 0.00003 0.00001 166 4YZ 0.00101 0.00002 0.00002 0.00001 0.00002 167 19 H 1S -0.00719 0.00151 0.00015 0.00007 -0.00072 168 2S -0.02418 0.00237 0.00023 -0.00001 -0.00189 169 20 H 1S 0.00139 -0.00134 -0.00040 -0.00038 0.00065 170 2S 0.01708 -0.00120 0.00027 -0.00064 0.00086 171 21 C 1S -0.00369 0.00027 0.00008 -0.00004 -0.00015 172 2S 0.00831 -0.00037 0.00010 0.00041 0.00024 173 2PX 0.00907 -0.00026 0.00004 0.00041 0.00029 174 2PY 0.00125 -0.00051 -0.00005 -0.00037 0.00001 175 2PZ 0.00447 -0.00048 -0.00014 0.00005 0.00011 176 3S 0.03054 -0.00159 0.00021 0.00074 0.00152 177 3PX 0.00034 0.00004 0.00025 -0.00005 0.00010 178 3PY -0.00306 -0.00025 0.00046 -0.00043 0.00002 179 3PZ 0.00232 -0.00035 0.00005 0.00006 0.00013 180 4XX -0.00100 0.00000 0.00003 0.00003 -0.00007 181 4YY 0.00025 -0.00003 -0.00003 0.00000 0.00004 182 4ZZ 0.00052 0.00005 -0.00003 -0.00004 0.00004 183 4XY -0.00030 -0.00004 -0.00002 -0.00003 0.00002 184 4XZ 0.00046 -0.00004 -0.00001 0.00002 0.00002 185 4YZ -0.00017 0.00003 0.00003 0.00004 -0.00001 186 22 H 1S 0.00141 0.00042 0.00010 0.00013 0.00007 187 2S -0.00447 0.00082 0.00013 -0.00029 -0.00013 188 23 H 1S -0.00449 -0.00013 0.00009 0.00004 -0.00016 189 2S -0.01877 0.00012 0.00034 -0.00022 -0.00071 116 117 118 119 120 116 4XZ 0.00055 117 4YZ 0.00011 0.00156 118 14 C 1S -0.00072 0.00109 2.04988 119 2S 0.00063 -0.00218 -0.06565 0.34507 120 2PX 0.00111 0.00149 -0.01935 0.03140 0.38993 121 2PY -0.00043 0.00046 0.00000 0.00001 -0.00001 122 2PZ 0.00699 -0.00678 -0.00692 0.01464 -0.02505 123 3S -0.00039 -0.00167 -0.14933 0.26010 0.06912 124 3PX 0.00116 0.00140 -0.01725 0.03492 0.12990 125 3PY -0.00090 -0.00068 0.00000 -0.00001 0.00003 126 3PZ 0.00266 -0.00418 -0.00163 0.00466 -0.00311 127 4XX -0.00004 0.00001 -0.01697 -0.00181 0.00431 128 4YY -0.00034 -0.00022 -0.01319 -0.01006 -0.02120 129 4ZZ 0.00049 0.00038 -0.01826 0.00097 0.01463 130 4XY -0.00026 0.00008 0.00000 0.00000 0.00002 131 4XZ 0.00035 0.00059 0.00017 0.00018 -0.01751 132 4YZ 0.00001 -0.00096 0.00000 0.00000 0.00000 133 15 H 1S -0.00170 0.00049 -0.05869 0.11885 0.21469 134 2S -0.00187 -0.00198 -0.00827 0.02349 0.17722 135 16 H 1S 0.00491 -0.00201 -0.06049 0.12724 0.04989 136 2S 0.00411 0.00132 -0.01309 0.03866 0.02092 137 17 O 1S 0.00039 0.00056 0.00368 -0.00202 0.02026 138 2S -0.00093 -0.00137 -0.00671 0.00296 -0.04945 139 2PX 0.00036 0.00055 -0.03468 0.07268 -0.09682 140 2PY -0.00261 -0.00314 -0.05992 0.13209 -0.18912 141 2PZ -0.00268 0.00084 -0.01055 0.01806 -0.03497 142 3S -0.00163 -0.00165 0.01957 -0.05250 -0.03484 143 3PX 0.00074 0.00027 -0.01124 0.02664 -0.05636 144 3PY -0.00161 -0.00232 -0.03577 0.07754 -0.11132 145 3PZ -0.00200 0.00130 -0.00084 -0.00024 -0.00519 146 4XX 0.00003 -0.00004 -0.00074 0.00110 0.00914 147 4YY -0.00012 -0.00005 -0.00707 0.01324 -0.01503 148 4ZZ 0.00017 0.00001 0.00146 -0.00268 0.00327 149 4XY 0.00001 -0.00006 -0.00477 0.00902 -0.00117 150 4XZ 0.00010 -0.00001 -0.00072 0.00063 0.00111 151 4YZ 0.00001 -0.00017 -0.00109 0.00218 -0.00149 152 18 C 1S 0.00013 -0.00005 -0.00054 0.00145 -0.00150 153 2S 0.00010 0.00045 0.00085 -0.00316 0.00258 154 2PX 0.00037 0.00045 0.00145 -0.00494 0.00379 155 2PY 0.00003 0.00006 0.00079 -0.00162 0.00212 156 2PZ -0.00006 -0.00042 0.00007 -0.00042 -0.00053 157 3S -0.00093 -0.00078 0.00407 -0.01163 0.01697 158 3PX -0.00011 -0.00027 0.00122 -0.00216 0.00153 159 3PY 0.00013 0.00010 0.00091 -0.00356 0.00550 160 3PZ 0.00010 -0.00133 0.00031 -0.00057 0.00190 161 4XX -0.00010 0.00000 -0.00031 0.00073 -0.00097 162 4YY 0.00002 0.00001 0.00000 -0.00023 0.00021 163 4ZZ 0.00010 -0.00003 0.00011 -0.00036 0.00065 164 4XY 0.00001 0.00002 -0.00001 0.00000 0.00000 165 4XZ -0.00002 0.00000 0.00012 -0.00023 0.00023 166 4YZ 0.00002 -0.00003 0.00000 -0.00009 0.00020 167 19 H 1S -0.00045 -0.00006 -0.00085 0.00272 -0.00323 168 2S -0.00068 0.00009 -0.00217 0.00712 -0.00980 169 20 H 1S 0.00033 0.00017 0.00065 -0.00192 0.00270 170 2S 0.00069 -0.00077 0.00001 0.00066 0.00041 171 21 C 1S -0.00001 0.00000 -0.00054 0.00146 -0.00150 172 2S -0.00003 -0.00006 0.00085 -0.00316 0.00258 173 2PX 0.00002 0.00011 0.00145 -0.00494 0.00379 174 2PY 0.00013 0.00004 -0.00079 0.00162 -0.00213 175 2PZ -0.00009 -0.00009 0.00008 -0.00043 -0.00052 176 3S 0.00053 -0.00006 0.00408 -0.01165 0.01698 177 3PX 0.00008 0.00024 0.00122 -0.00217 0.00154 178 3PY 0.00030 0.00008 -0.00091 0.00357 -0.00551 179 3PZ -0.00008 0.00010 0.00032 -0.00058 0.00193 180 4XX 0.00001 -0.00005 -0.00031 0.00073 -0.00097 181 4YY -0.00001 0.00003 0.00000 -0.00023 0.00021 182 4ZZ -0.00001 0.00001 0.00011 -0.00036 0.00065 183 4XY 0.00001 0.00001 0.00001 0.00000 0.00000 184 4XZ 0.00001 0.00001 0.00012 -0.00023 0.00024 185 4YZ 0.00001 -0.00001 0.00000 0.00009 -0.00020 186 22 H 1S -0.00006 0.00006 0.00065 -0.00191 0.00270 187 2S -0.00020 0.00020 0.00000 0.00067 0.00041 188 23 H 1S 0.00004 -0.00015 -0.00085 0.00271 -0.00322 189 2S 0.00016 0.00001 -0.00217 0.00712 -0.00980 121 122 123 124 125 121 2PY 0.29478 122 2PZ 0.00000 0.46071 123 3S -0.00003 0.01024 0.23162 124 3PX 0.00003 0.00344 0.03445 0.05548 125 3PY 0.07132 0.00003 -0.00001 0.00002 0.02776 126 3PZ 0.00002 0.16103 -0.00044 -0.00132 0.00001 127 4XX 0.00000 -0.01505 0.00000 -0.00077 0.00000 128 4YY -0.00001 -0.00792 -0.01252 -0.00632 0.00000 129 4ZZ 0.00000 0.02224 0.00474 0.00611 0.00000 130 4XY -0.02764 0.00000 0.00001 0.00000 -0.00411 131 4XZ 0.00001 0.01527 -0.00242 -0.00338 0.00000 132 4YZ -0.01019 0.00001 0.00000 0.00000 -0.00226 133 15 H 1S 0.00000 -0.17352 0.11411 0.06669 0.00000 134 2S -0.00001 -0.16445 0.03153 0.03659 0.00000 135 16 H 1S 0.00002 0.27570 0.10522 0.03671 0.00002 136 2S 0.00003 0.22750 0.03140 0.02454 0.00002 137 17 O 1S 0.02801 0.00807 0.02965 -0.00241 0.00259 138 2S -0.06704 -0.01881 -0.07504 0.00618 -0.00242 139 2PX -0.17467 -0.03593 0.04357 -0.01032 -0.07794 140 2PY -0.22070 -0.06964 0.09853 -0.06252 -0.01599 141 2PZ -0.06339 -0.01038 0.00488 -0.04482 -0.01983 142 3S -0.03407 -0.01699 -0.13435 0.01248 0.00765 143 3PX -0.07985 -0.00577 0.01209 -0.00012 -0.04104 144 3PY -0.13360 -0.03806 0.05909 -0.03574 -0.00588 145 3PZ -0.02263 -0.02126 -0.00687 -0.02735 -0.00587 146 4XX 0.00067 -0.00076 0.00253 0.00327 -0.00023 147 4YY -0.01036 -0.00494 0.00996 -0.00460 -0.00088 148 4ZZ 0.00276 0.00639 -0.00061 0.00084 0.00006 149 4XY -0.00632 -0.00327 0.00667 0.00074 -0.00320 150 4XZ 0.00043 0.00698 -0.00039 0.00116 0.00090 151 4YZ 0.00046 0.00679 0.00166 -0.00140 -0.00068 152 18 C 1S 0.00098 -0.00051 0.00213 0.00085 0.00014 153 2S -0.00131 0.00143 -0.00368 -0.00243 -0.00061 154 2PX -0.00600 0.00241 -0.00725 -0.00254 -0.00592 155 2PY -0.00249 0.00040 -0.00447 0.00087 -0.00186 156 2PZ 0.00263 -0.00198 -0.00089 -0.00502 0.00317 157 3S -0.00749 0.00017 -0.01287 -0.00458 0.00563 158 3PX -0.00583 0.00062 -0.00264 -0.00041 -0.00172 159 3PY -0.00294 0.00067 -0.00542 -0.00045 -0.00377 160 3PZ 0.00001 -0.00484 -0.00070 -0.00325 0.00148 161 4XX 0.00137 -0.00043 0.00106 -0.00011 0.00128 162 4YY -0.00013 0.00010 -0.00025 -0.00020 -0.00032 163 4ZZ -0.00087 0.00016 -0.00076 0.00032 -0.00110 164 4XY -0.00032 0.00004 0.00002 -0.00003 -0.00036 165 4XZ -0.00014 0.00011 -0.00033 -0.00014 -0.00001 166 4YZ 0.00001 -0.00009 -0.00014 0.00003 0.00000 167 19 H 1S 0.00622 -0.00156 0.00387 0.00003 0.00695 168 2S 0.00906 -0.00118 0.00946 0.00267 0.01007 169 20 H 1S -0.00507 0.00138 -0.00318 0.00186 -0.00537 170 2S -0.00586 -0.00251 -0.00051 0.00211 -0.00796 171 21 C 1S -0.00098 -0.00051 0.00214 0.00085 -0.00014 172 2S 0.00132 0.00143 -0.00369 -0.00243 0.00061 173 2PX 0.00601 0.00241 -0.00726 -0.00253 0.00593 174 2PY -0.00249 -0.00040 0.00447 -0.00088 -0.00186 175 2PZ -0.00262 -0.00198 -0.00090 -0.00503 -0.00317 176 3S 0.00751 0.00014 -0.01291 -0.00461 -0.00562 177 3PX 0.00584 0.00060 -0.00266 -0.00042 0.00172 178 3PY -0.00294 -0.00068 0.00542 0.00043 -0.00378 179 3PZ -0.00001 -0.00484 -0.00072 -0.00326 -0.00148 180 4XX -0.00137 -0.00043 0.00106 -0.00011 -0.00128 181 4YY 0.00013 0.00010 -0.00024 -0.00020 0.00032 182 4ZZ 0.00087 0.00016 -0.00076 0.00032 0.00110 183 4XY -0.00032 -0.00004 -0.00002 0.00003 -0.00037 184 4XZ 0.00015 0.00011 -0.00033 -0.00014 0.00001 185 4YZ 0.00001 0.00009 0.00014 -0.00003 0.00000 186 22 H 1S 0.00507 0.00138 -0.00317 0.00187 0.00537 187 2S 0.00584 -0.00251 -0.00050 0.00213 0.00795 188 23 H 1S -0.00622 -0.00156 0.00386 0.00002 -0.00695 189 2S -0.00907 -0.00119 0.00946 0.00266 -0.01008 126 127 128 129 130 126 3PZ 0.06559 127 4XX -0.00237 0.00243 128 4YY -0.00359 -0.00114 0.00355 129 4ZZ 0.00601 -0.00063 -0.00161 0.00259 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00351 131 4XZ 0.00255 -0.00114 0.00048 0.00084 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 133 15 H 1S -0.04679 0.01189 -0.01320 -0.00198 0.00001 134 2S -0.02963 0.01582 -0.01024 -0.00600 0.00001 135 16 H 1S 0.08872 -0.01010 -0.01175 0.01846 0.00000 136 2S 0.06330 -0.01137 -0.00629 0.01678 0.00000 137 17 O 1S -0.00277 0.00099 -0.00619 0.00363 -0.00596 138 2S 0.00519 -0.00186 0.01488 -0.00781 0.01405 139 2PX -0.04616 -0.02081 0.02163 -0.00450 0.00415 140 2PY -0.02576 0.00947 -0.00437 -0.00733 0.02791 141 2PZ 0.04520 0.01054 0.00455 -0.01650 0.01232 142 3S 0.01191 -0.00486 0.02278 -0.01117 0.01300 143 3PX -0.02741 -0.01458 0.01356 -0.00074 -0.00048 144 3PY -0.01362 0.00612 -0.00338 -0.00409 0.01783 145 3PZ 0.02751 0.00906 0.00147 -0.01070 0.00718 146 4XX 0.00009 0.00018 -0.00055 0.00023 -0.00004 147 4YY -0.00198 0.00064 -0.00033 -0.00056 0.00123 148 4ZZ 0.00090 -0.00056 -0.00034 0.00092 -0.00065 149 4XY -0.00251 -0.00093 0.00082 -0.00020 0.00007 150 4XZ 0.00266 -0.00004 -0.00034 0.00049 0.00026 151 4YZ 0.00418 -0.00001 0.00022 -0.00038 0.00008 152 18 C 1S -0.00081 -0.00030 0.00022 -0.00011 -0.00013 153 2S 0.00134 0.00069 -0.00059 0.00020 -0.00007 154 2PX 0.00148 0.00092 -0.00082 0.00015 -0.00021 155 2PY 0.00003 -0.00011 0.00006 0.00007 -0.00007 156 2PZ 0.00104 0.00026 -0.00003 -0.00029 0.00022 157 3S 0.00579 0.00219 -0.00107 -0.00025 0.00194 158 3PX -0.00013 -0.00009 0.00010 -0.00009 0.00061 159 3PY 0.00114 0.00032 -0.00016 0.00011 -0.00048 160 3PZ 0.00191 0.00110 -0.00034 -0.00077 -0.00010 161 4XX -0.00064 -0.00020 0.00015 -0.00003 0.00004 162 4YY 0.00019 0.00009 -0.00006 0.00001 -0.00004 163 4ZZ 0.00051 0.00017 -0.00011 -0.00001 -0.00009 164 4XY -0.00001 0.00000 -0.00001 0.00001 -0.00002 165 4XZ 0.00010 0.00003 -0.00003 0.00002 0.00003 166 4YZ 0.00010 0.00004 -0.00001 -0.00002 -0.00001 167 19 H 1S -0.00187 -0.00081 0.00063 -0.00004 0.00036 168 2S -0.00586 -0.00244 0.00159 0.00008 0.00069 169 20 H 1S 0.00104 0.00052 -0.00043 0.00012 -0.00038 170 2S 0.00150 0.00096 -0.00048 -0.00048 -0.00090 171 21 C 1S -0.00081 -0.00030 0.00022 -0.00011 0.00013 172 2S 0.00134 0.00069 -0.00059 0.00020 0.00007 173 2PX 0.00149 0.00092 -0.00082 0.00015 0.00021 174 2PY -0.00002 0.00011 -0.00006 -0.00007 -0.00007 175 2PZ 0.00104 0.00026 -0.00003 -0.00029 -0.00022 176 3S 0.00582 0.00220 -0.00108 -0.00025 -0.00194 177 3PX -0.00012 -0.00008 0.00009 -0.00010 -0.00061 178 3PY -0.00113 -0.00031 0.00015 -0.00011 -0.00048 179 3PZ 0.00193 0.00111 -0.00035 -0.00077 0.00010 180 4XX -0.00064 -0.00020 0.00015 -0.00003 -0.00004 181 4YY 0.00019 0.00009 -0.00006 0.00001 0.00004 182 4ZZ 0.00051 0.00017 -0.00011 -0.00001 0.00009 183 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00002 184 4XZ 0.00010 0.00003 -0.00003 0.00002 -0.00003 185 4YZ -0.00010 -0.00004 0.00000 0.00002 -0.00001 186 22 H 1S 0.00104 0.00052 -0.00043 0.00012 0.00038 187 2S 0.00150 0.00096 -0.00048 -0.00048 0.00090 188 23 H 1S -0.00187 -0.00081 0.00063 -0.00004 -0.00036 189 2S -0.00586 -0.00244 0.00159 0.00008 -0.00069 131 132 133 134 135 131 4XZ 0.00234 132 4YZ 0.00000 0.00183 133 15 H 1S -0.01732 0.00000 0.22403 134 2S -0.01983 0.00000 0.19016 0.21155 135 16 H 1S 0.00997 0.00000 -0.04284 -0.08780 0.22384 136 2S 0.01244 0.00000 -0.07926 -0.11045 0.16996 137 17 O 1S -0.00064 -0.00161 0.00801 0.00100 0.01123 138 2S 0.00192 0.00409 -0.02060 -0.00591 -0.02517 139 2PX 0.00781 0.01289 -0.06403 -0.12381 0.00186 140 2PY 0.00847 0.00888 -0.01288 -0.03427 -0.01431 141 2PZ -0.01794 -0.02081 0.05214 0.13124 -0.06397 142 3S -0.00159 0.00066 -0.03253 0.00351 -0.05212 143 3PX 0.00693 0.00860 -0.05655 -0.09826 0.01062 144 3PY 0.00506 0.00511 -0.00787 -0.02123 -0.00659 145 3PZ -0.01303 -0.01492 0.04854 0.10793 -0.05254 146 4XX -0.00057 -0.00022 0.00535 0.00406 0.00087 147 4YY 0.00071 0.00036 -0.00056 -0.00324 0.00015 148 4ZZ 0.00050 0.00039 -0.00300 -0.00389 0.00490 149 4XY 0.00009 0.00046 0.00115 -0.00318 0.00129 150 4XZ 0.00035 -0.00001 -0.00170 -0.00187 0.00491 151 4YZ -0.00059 -0.00096 -0.00049 0.00198 0.00201 152 18 C 1S 0.00006 0.00009 -0.00114 -0.00344 0.00011 153 2S -0.00001 -0.00026 0.00218 0.00717 0.00010 154 2PX -0.00004 0.00002 0.00313 0.01062 -0.00003 155 2PY -0.00004 0.00008 -0.00017 0.00033 0.00019 156 2PZ -0.00048 0.00009 0.00208 0.00671 -0.00255 157 3S -0.00197 0.00025 0.01393 0.03198 -0.00592 158 3PX -0.00010 0.00042 0.00032 0.00210 -0.00050 159 3PY -0.00035 0.00011 0.00268 0.00671 -0.00054 160 3PZ -0.00125 0.00107 0.00683 0.01304 -0.00587 161 4XX 0.00006 -0.00010 -0.00083 -0.00196 0.00010 162 4YY -0.00001 0.00003 0.00030 0.00080 -0.00005 163 4ZZ -0.00008 0.00009 0.00070 0.00139 -0.00019 164 4XY 0.00001 0.00000 0.00000 0.00004 0.00003 165 4XZ -0.00001 -0.00001 0.00014 0.00051 0.00000 166 4YZ -0.00004 0.00003 0.00026 0.00047 -0.00018 167 19 H 1S 0.00022 -0.00038 -0.00322 -0.00781 0.00041 168 2S 0.00119 -0.00057 -0.01109 -0.02544 0.00366 169 20 H 1S -0.00003 0.00022 0.00165 0.00328 0.00037 170 2S -0.00060 0.00118 0.00413 0.00567 -0.00305 171 21 C 1S 0.00006 -0.00009 -0.00115 -0.00345 0.00011 172 2S -0.00001 0.00026 0.00218 0.00717 0.00010 173 2PX -0.00004 -0.00002 0.00313 0.01063 -0.00004 174 2PY 0.00004 0.00008 0.00017 -0.00033 -0.00020 175 2PZ -0.00048 -0.00009 0.00208 0.00672 -0.00255 176 3S -0.00198 -0.00025 0.01399 0.03212 -0.00597 177 3PX -0.00011 -0.00042 0.00036 0.00217 -0.00053 178 3PY 0.00035 0.00011 -0.00267 -0.00668 0.00053 179 3PZ -0.00125 -0.00107 0.00686 0.01311 -0.00588 180 4XX 0.00006 0.00010 -0.00083 -0.00196 0.00010 181 4YY -0.00001 -0.00003 0.00030 0.00080 -0.00005 182 4ZZ -0.00008 -0.00009 0.00070 0.00139 -0.00019 183 4XY -0.00001 0.00000 -0.00001 -0.00004 -0.00003 184 4XZ -0.00001 0.00000 0.00015 0.00051 0.00000 185 4YZ 0.00004 0.00003 -0.00026 -0.00047 0.00018 186 22 H 1S -0.00003 -0.00021 0.00165 0.00326 0.00038 187 2S -0.00059 -0.00118 0.00413 0.00564 -0.00304 188 23 H 1S 0.00022 0.00038 -0.00322 -0.00780 0.00041 189 2S 0.00119 0.00057 -0.01108 -0.02543 0.00366 136 137 138 139 140 136 2S 0.15549 137 17 O 1S 0.00725 2.07561 138 2S -0.01491 -0.17780 0.50274 139 2PX 0.02331 -0.00637 0.01604 0.61891 140 2PY -0.03437 0.03934 -0.07420 -0.05184 0.66743 141 2PZ -0.11727 -0.01473 0.02195 -0.12923 -0.00025 142 3S -0.03213 -0.24637 0.59444 0.01679 -0.21223 143 3PX 0.03140 -0.00456 0.01075 0.37210 -0.06148 144 3PY -0.02010 0.02576 -0.04950 -0.05983 0.42591 145 3PZ -0.08476 -0.01066 0.01633 -0.13510 -0.00843 146 4XX -0.00049 -0.01619 -0.00080 -0.00626 -0.00494 147 4YY -0.00212 -0.01262 -0.00841 -0.00035 0.04101 148 4ZZ 0.00625 -0.01277 -0.00781 0.00492 -0.00627 149 4XY 0.00065 -0.00166 0.00377 0.02715 -0.00461 150 4XZ 0.00411 -0.00340 0.00727 -0.00843 0.00122 151 4YZ -0.00132 -0.00109 0.00217 -0.00342 -0.00832 152 18 C 1S -0.00052 0.00015 -0.00021 0.00393 -0.00083 153 2S 0.00167 0.00042 -0.00070 -0.00730 -0.00074 154 2PX 0.00244 0.00037 -0.00066 -0.00858 0.00008 155 2PY 0.00261 0.00041 -0.00025 0.00459 -0.00242 156 2PZ -0.00162 -0.00059 0.00108 -0.00520 0.00214 157 3S -0.00469 -0.00489 0.01225 -0.03587 0.01184 158 3PX 0.00075 -0.00123 0.00373 -0.00290 0.00706 159 3PY 0.00160 0.00170 -0.00436 0.00520 -0.00813 160 3PZ -0.00808 -0.00039 0.00091 -0.00684 0.00427 161 4XX 0.00038 -0.00012 0.00034 0.00105 0.00003 162 4YY -0.00008 0.00003 -0.00012 -0.00047 -0.00019 163 4ZZ -0.00058 0.00011 -0.00034 -0.00047 -0.00049 164 4XY 0.00004 0.00017 -0.00034 0.00025 -0.00005 165 4XZ 0.00012 -0.00006 0.00013 -0.00064 0.00020 166 4YZ -0.00031 -0.00003 -0.00002 -0.00013 -0.00009 167 19 H 1S 0.00113 -0.00084 0.00221 0.00346 0.00090 168 2S 0.00551 -0.00168 0.00459 0.01452 0.00447 169 20 H 1S 0.00003 0.00093 -0.00183 -0.00018 -0.00170 170 2S -0.00685 0.00142 -0.00310 0.00322 -0.00048 171 21 C 1S -0.00052 0.00044 -0.00137 0.00296 0.00165 172 2S 0.00168 -0.00157 0.00300 -0.01007 0.00188 173 2PX 0.00244 -0.00371 0.00680 -0.01533 -0.00018 174 2PY -0.00261 0.00109 -0.00234 0.00093 0.00206 175 2PZ -0.00161 0.00111 -0.00123 0.00047 -0.00205 176 3S -0.00475 -0.00155 -0.00300 -0.01350 -0.03549 177 3PX 0.00071 -0.00042 -0.00191 0.00443 -0.01304 178 3PY -0.00162 0.00367 -0.00817 0.01164 0.00113 179 3PZ -0.00810 -0.00072 0.00099 -0.01577 -0.00289 180 4XX 0.00038 0.00051 -0.00101 0.00387 0.00036 181 4YY -0.00008 -0.00008 0.00029 -0.00161 0.00047 182 4ZZ -0.00058 -0.00048 0.00113 -0.00363 0.00057 183 4XY -0.00004 0.00014 -0.00024 0.00019 -0.00002 184 4XZ 0.00012 -0.00004 -0.00001 -0.00020 -0.00045 185 4YZ 0.00031 0.00009 -0.00023 0.00050 0.00027 186 22 H 1S 0.00003 -0.00258 0.00478 -0.01274 0.00189 187 2S -0.00685 -0.00236 0.00441 -0.02354 0.00793 188 23 H 1S 0.00114 0.00282 -0.00546 0.01672 -0.00082 189 2S 0.00551 0.00487 -0.01002 0.04162 -0.00279 141 142 143 144 145 141 2PZ 0.74393 142 3S 0.11209 0.76076 143 3PX -0.14986 0.01075 0.23556 144 3PY -0.00055 -0.13517 -0.05351 0.27448 145 3PZ 0.49390 0.07651 -0.12926 -0.00436 0.33568 146 4XX 0.00255 -0.00068 -0.00335 -0.00251 0.00185 147 4YY 0.00096 -0.01783 -0.00225 0.02579 -0.00021 148 4ZZ -0.01860 -0.01080 0.00471 -0.00415 -0.01187 149 4XY -0.00501 0.00353 0.01606 -0.00408 -0.00536 150 4XZ -0.00376 0.00700 -0.00438 0.00132 -0.00179 151 4YZ 0.02954 0.00676 -0.00422 -0.00517 0.01899 152 18 C 1S -0.00361 -0.00062 0.00366 -0.00033 -0.00368 153 2S 0.00760 -0.00499 -0.00589 -0.00159 0.00831 154 2PX 0.00806 -0.00697 -0.00779 -0.00074 0.00905 155 2PY -0.00167 -0.00507 0.00547 -0.00191 -0.00125 156 2PZ 0.00526 0.00338 -0.00517 0.00125 0.00448 157 3S 0.03069 0.01358 -0.02870 0.00689 0.03044 158 3PX -0.00089 0.00142 -0.00208 0.00479 0.00027 159 3PY 0.00403 -0.00754 0.00356 -0.00663 0.00308 160 3PZ 0.00181 0.00146 -0.00614 0.00281 0.00228 161 4XX -0.00118 0.00070 0.00108 0.00013 -0.00099 162 4YY 0.00025 -0.00016 -0.00051 -0.00027 0.00025 163 4ZZ 0.00073 -0.00058 -0.00048 -0.00030 0.00052 164 4XY 0.00016 -0.00126 0.00023 -0.00013 0.00030 165 4XZ 0.00038 0.00016 -0.00058 0.00013 0.00046 166 4YZ 0.00034 0.00041 -0.00025 -0.00005 0.00017 167 19 H 1S -0.00467 0.00626 0.00396 0.00110 -0.00448 168 2S -0.02098 0.01140 0.01389 0.00490 -0.01877 169 20 H 1S 0.00091 -0.00731 0.00047 -0.00153 0.00140 170 2S -0.00475 -0.00847 0.00271 -0.00017 -0.00447 171 21 C 1S 0.00003 -0.00054 0.00206 0.00172 -0.00060 172 2S -0.00152 0.01056 -0.00958 0.00105 -0.00081 173 2PX 0.00342 0.02855 -0.01531 0.00127 0.00061 174 2PY 0.00210 -0.00687 -0.00032 0.00053 0.00217 175 2PZ 0.00841 -0.01184 0.00167 -0.00238 0.00828 176 3S 0.03287 0.01110 -0.01581 -0.02545 0.02369 177 3PX 0.00621 0.01174 -0.00007 -0.00761 0.00195 178 3PY -0.00408 -0.01353 0.00813 0.00040 -0.00475 179 3PZ 0.03345 -0.00006 -0.01217 -0.00169 0.02475 180 4XX -0.00241 -0.00312 0.00320 0.00004 -0.00227 181 4YY 0.00108 0.00022 -0.00123 0.00027 0.00116 182 4ZZ 0.00235 0.00269 -0.00273 0.00060 0.00196 183 4XY 0.00008 -0.00112 0.00027 -0.00008 0.00018 184 4XZ 0.00014 0.00009 -0.00016 -0.00037 0.00011 185 4YZ -0.00117 -0.00005 0.00030 0.00016 -0.00101 186 22 H 1S 0.00314 0.01923 -0.01150 0.00251 0.00138 187 2S 0.02457 0.01850 -0.01922 0.00761 0.01706 188 23 H 1S -0.00972 -0.02004 0.01460 -0.00186 -0.00719 189 2S -0.02838 -0.02790 0.03392 -0.00266 -0.02418 146 147 148 149 150 146 4XX 0.00074 147 4YY -0.00028 0.00293 148 4ZZ 0.00002 -0.00029 0.00115 149 4XY -0.00010 -0.00013 0.00025 0.00154 150 4XZ 0.00011 -0.00005 0.00011 -0.00035 0.00055 151 4YZ 0.00027 -0.00043 -0.00061 0.00006 -0.00011 152 18 C 1S 0.00027 0.00008 -0.00004 0.00015 -0.00001 153 2S -0.00037 0.00010 0.00041 -0.00024 -0.00003 154 2PX -0.00026 0.00004 0.00041 -0.00029 0.00002 155 2PY 0.00051 0.00005 0.00037 0.00001 -0.00013 156 2PZ -0.00048 -0.00014 0.00005 -0.00011 -0.00009 157 3S -0.00159 0.00021 0.00074 -0.00151 0.00053 158 3PX 0.00004 0.00025 -0.00005 -0.00009 0.00008 159 3PY 0.00025 -0.00046 0.00043 0.00002 -0.00030 160 3PZ -0.00035 0.00005 0.00006 -0.00013 -0.00008 161 4XX 0.00000 0.00003 0.00003 0.00007 0.00001 162 4YY -0.00003 -0.00003 0.00000 -0.00004 -0.00001 163 4ZZ 0.00005 -0.00003 -0.00004 -0.00004 -0.00001 164 4XY 0.00004 0.00002 0.00003 0.00002 -0.00001 165 4XZ -0.00004 -0.00001 0.00002 -0.00002 0.00001 166 4YZ -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 167 19 H 1S -0.00013 0.00009 0.00004 0.00016 0.00004 168 2S 0.00012 0.00034 -0.00022 0.00071 0.00016 169 20 H 1S 0.00042 0.00010 0.00013 -0.00007 -0.00006 170 2S 0.00081 0.00013 -0.00029 0.00013 -0.00020 171 21 C 1S 0.00012 -0.00010 -0.00034 0.00009 0.00013 172 2S -0.00090 -0.00042 -0.00011 -0.00065 0.00010 173 2PX -0.00191 -0.00058 -0.00008 -0.00087 0.00037 174 2PY 0.00015 0.00020 -0.00015 0.00031 -0.00003 175 2PZ 0.00081 0.00036 0.00070 0.00007 -0.00006 176 3S -0.00072 -0.00274 -0.00033 -0.00088 -0.00093 177 3PX -0.00083 -0.00091 -0.00005 0.00015 -0.00011 178 3PY 0.00053 0.00032 -0.00009 0.00069 -0.00013 179 3PZ 0.00058 -0.00001 -0.00031 -0.00048 0.00010 180 4XX 0.00032 0.00003 -0.00004 0.00017 -0.00010 181 4YY -0.00008 0.00004 0.00002 -0.00006 0.00002 182 4ZZ -0.00019 0.00003 -0.00001 -0.00016 0.00010 183 4XY 0.00006 0.00001 0.00001 0.00001 -0.00001 184 4XZ -0.00002 -0.00002 0.00003 -0.00001 -0.00002 185 4YZ -0.00002 -0.00002 -0.00001 0.00002 -0.00002 186 22 H 1S -0.00134 -0.00040 -0.00038 -0.00065 0.00033 187 2S -0.00120 0.00027 -0.00064 -0.00086 0.00069 188 23 H 1S 0.00151 0.00015 0.00007 0.00072 -0.00045 189 2S 0.00236 0.00023 -0.00001 0.00189 -0.00068 151 152 153 154 155 151 4YZ 0.00156 152 18 C 1S 0.00000 2.05093 153 2S 0.00006 -0.05356 0.30675 154 2PX -0.00011 0.00216 -0.00247 0.39947 155 2PY 0.00004 -0.00197 0.00049 -0.00274 0.38111 156 2PZ 0.00009 0.00106 -0.00015 -0.00825 -0.00397 157 3S 0.00005 -0.18822 0.28344 0.02738 -0.00448 158 3PX -0.00024 -0.00084 -0.00408 0.18487 -0.00135 159 3PY 0.00009 0.00045 0.00296 -0.00883 0.17478 160 3PZ -0.00010 0.00065 -0.00480 0.00274 -0.00166 161 4XX 0.00005 -0.01716 -0.00165 -0.01426 0.00839 162 4YY -0.00003 -0.01550 -0.00526 0.00118 -0.01525 163 4ZZ -0.00001 -0.01720 -0.00155 0.00943 0.01005 164 4XY 0.00001 0.00095 -0.00184 0.01374 -0.00047 165 4XZ -0.00001 0.00087 -0.00221 0.01145 -0.00051 166 4YZ -0.00001 0.00108 -0.00201 -0.00120 -0.00050 167 19 H 1S 0.00016 -0.05287 0.10266 -0.24473 0.08050 168 2S -0.00001 -0.00681 0.02188 -0.21800 0.06589 169 20 H 1S -0.00006 -0.05232 0.10153 0.05708 0.09027 170 2S -0.00020 -0.00563 0.02059 0.05737 0.07729 171 21 C 1S 0.00005 0.01005 -0.01959 -0.00334 0.06220 172 2S -0.00045 -0.01959 0.03093 0.00749 -0.12851 173 2PX -0.00045 -0.00332 0.00745 0.00232 -0.00255 174 2PY 0.00006 -0.06220 0.12852 0.00265 -0.31517 175 2PZ 0.00042 -0.00190 0.00407 0.00518 0.00060 176 3S 0.00078 0.00743 0.01044 0.00702 -0.12403 177 3PX 0.00028 -0.00123 0.00546 -0.00953 0.00032 178 3PY 0.00010 -0.01339 0.04077 -0.01496 -0.14740 179 3PZ 0.00133 -0.00140 0.00465 -0.00253 0.00439 180 4XX 0.00000 0.00213 -0.00499 0.00013 0.00739 181 4YY -0.00001 -0.00691 0.01194 -0.00050 -0.00832 182 4ZZ 0.00003 0.00191 -0.00471 -0.00083 0.00779 183 4XY 0.00002 0.00028 -0.00034 0.01106 0.00013 184 4XZ 0.00000 -0.00003 0.00021 -0.00041 0.00087 185 4YZ -0.00003 0.00017 -0.00016 -0.00058 -0.00011 186 22 H 1S -0.00017 0.00750 -0.01927 -0.00768 0.02964 187 2S 0.00077 0.00828 -0.01896 -0.02005 0.05423 188 23 H 1S 0.00006 0.00849 -0.02092 0.02233 0.02680 189 2S -0.00009 0.01082 -0.02314 0.03249 0.05104 156 157 158 159 160 156 2PZ 0.40014 157 3S 0.02953 0.31659 158 3PX 0.00024 0.01341 0.08893 159 3PY -0.00087 -0.00454 -0.00398 0.08740 160 3PZ 0.17903 0.01441 0.00470 -0.00054 0.08364 161 4XX 0.01101 0.00061 -0.00655 0.00340 0.00440 162 4YY 0.00031 -0.00513 0.00060 -0.00600 0.00027 163 4ZZ -0.01442 -0.00144 0.00412 0.00421 -0.00604 164 4XY -0.00099 -0.00145 0.00648 -0.00089 -0.00022 165 4XZ 0.00895 -0.00054 0.00511 -0.00077 0.00404 166 4YZ 0.01457 -0.00172 -0.00046 -0.00033 0.00671 167 19 H 1S 0.06935 0.08698 -0.11389 0.04155 0.02486 168 2S 0.06397 0.00978 -0.09998 0.03171 0.02275 169 20 H 1S -0.24613 0.07880 0.02315 0.04104 -0.11028 170 2S -0.22664 -0.00347 0.02452 0.03428 -0.09889 171 21 C 1S -0.00200 0.00743 -0.00123 0.01338 -0.00142 172 2S 0.00428 0.01043 0.00547 -0.04075 0.00472 173 2PX 0.00517 0.00695 -0.00957 0.01501 -0.00259 174 2PY -0.00009 0.12407 -0.00028 -0.14739 -0.00416 175 2PZ 0.00448 0.00165 0.00001 0.01005 -0.00655 176 3S 0.00179 -0.02346 0.00319 -0.02727 0.00287 177 3PX -0.00003 0.00318 -0.00935 0.00759 -0.00271 178 3PY -0.00982 0.02729 -0.00757 -0.06679 -0.00686 179 3PZ -0.00657 0.00285 -0.00268 0.00696 -0.00628 180 4XX -0.00084 -0.00733 0.00053 0.00364 -0.00072 181 4YY -0.00003 0.01334 -0.00060 -0.00464 -0.00027 182 4ZZ -0.00007 -0.00346 -0.00042 0.00364 0.00060 183 4XY -0.00061 -0.00013 0.00558 -0.00025 0.00008 184 4XZ -0.00033 -0.00018 -0.00055 0.00122 -0.00054 185 4YZ 0.01102 -0.00031 -0.00002 0.00019 0.00516 186 22 H 1S 0.02135 -0.02032 -0.00206 0.01692 0.01666 187 2S 0.03573 -0.01043 -0.00787 0.02236 0.02282 188 23 H 1S -0.00816 -0.03328 0.01772 0.01207 -0.00087 189 2S -0.01885 -0.03853 0.02213 0.01846 -0.00802 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00038 0.00123 163 4ZZ -0.00067 -0.00029 0.00156 164 4XY -0.00053 0.00020 0.00031 0.00089 165 4XZ -0.00012 0.00003 0.00001 0.00040 0.00065 166 4YZ 0.00036 0.00016 -0.00052 0.00001 0.00032 167 19 H 1S 0.01313 -0.00578 -0.00706 -0.00990 -0.00624 168 2S 0.01315 -0.00444 -0.00742 -0.00889 -0.00501 169 20 H 1S -0.00782 -0.00512 0.01315 0.00170 -0.00471 170 2S -0.00873 -0.00339 0.01365 0.00232 -0.00365 171 21 C 1S 0.00213 -0.00691 0.00191 -0.00027 -0.00003 172 2S -0.00499 0.01194 -0.00471 0.00034 0.00021 173 2PX 0.00015 -0.00050 -0.00084 -0.01106 -0.00039 174 2PY -0.00739 0.00832 -0.00779 0.00012 -0.00087 175 2PZ -0.00083 -0.00008 -0.00003 0.00061 -0.00033 176 3S -0.00733 0.01334 -0.00345 0.00012 -0.00019 177 3PX 0.00053 -0.00060 -0.00042 -0.00558 -0.00054 178 3PY -0.00364 0.00464 -0.00364 -0.00026 -0.00122 179 3PZ -0.00072 -0.00029 0.00063 -0.00008 -0.00054 180 4XX 0.00003 -0.00009 0.00031 0.00041 -0.00002 181 4YY -0.00009 -0.00007 -0.00023 -0.00008 -0.00008 182 4ZZ 0.00031 -0.00023 0.00014 -0.00029 0.00004 183 4XY -0.00041 0.00008 0.00029 0.00073 0.00033 184 4XZ -0.00002 -0.00008 0.00004 -0.00033 -0.00005 185 4YZ 0.00030 0.00007 -0.00041 -0.00011 0.00025 186 22 H 1S 0.00167 0.00192 -0.00098 -0.00207 0.00076 187 2S 0.00396 -0.00143 -0.00103 -0.00259 0.00071 188 23 H 1S -0.00159 0.00270 0.00161 0.00756 0.00076 189 2S -0.00111 -0.00044 0.00325 0.00705 0.00065 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00220 0.21519 168 2S 0.00251 0.17214 0.15965 169 20 H 1S -0.01045 -0.02461 -0.05111 0.21677 170 2S -0.00944 -0.05553 -0.06293 0.17931 0.17242 171 21 C 1S -0.00015 0.00849 0.01083 0.00749 0.00827 172 2S 0.00013 -0.02092 -0.02313 -0.01927 -0.01896 173 2PX 0.00058 0.02234 0.03250 -0.00768 -0.02009 174 2PY -0.00016 -0.02680 -0.05107 -0.02961 -0.05417 175 2PZ -0.01102 -0.00810 -0.01873 0.02141 0.03582 176 3S 0.00028 -0.03331 -0.03858 -0.02026 -0.01036 177 3PX 0.00002 0.01770 0.02210 -0.00204 -0.00786 178 3PY 0.00017 -0.01206 -0.01847 -0.01690 -0.02233 179 3PZ -0.00516 -0.00088 -0.00801 0.01672 0.02290 180 4XX -0.00030 -0.00159 -0.00110 0.00168 0.00396 181 4YY -0.00007 0.00270 -0.00043 0.00190 -0.00145 182 4ZZ 0.00041 0.00160 0.00324 -0.00097 -0.00102 183 4XY -0.00011 -0.00756 -0.00705 0.00208 0.00260 184 4XZ -0.00025 0.00078 0.00067 0.00076 0.00070 185 4YZ 0.00079 0.00233 0.00265 -0.00760 -0.00746 186 22 H 1S 0.00760 0.01639 0.02850 -0.02802 -0.03301 187 2S 0.00746 0.03284 0.04378 -0.03300 -0.03951 188 23 H 1S -0.00234 -0.03097 -0.03286 0.01644 0.03293 189 2S -0.00265 -0.03287 -0.03047 0.02858 0.04389 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.05356 0.30675 173 2PX 0.00216 -0.00247 0.39945 174 2PY 0.00197 -0.00050 0.00273 0.38112 175 2PZ 0.00106 -0.00015 -0.00826 0.00400 0.40015 176 3S -0.18822 0.28344 0.02741 0.00450 0.02950 177 3PX -0.00085 -0.00408 0.18488 0.00136 0.00022 178 3PY -0.00045 -0.00297 0.00883 0.17478 0.00086 179 3PZ 0.00065 -0.00479 0.00273 0.00166 0.17902 180 4XX -0.01716 -0.00165 -0.01422 -0.00837 0.01105 181 4YY -0.01550 -0.00525 0.00118 0.01525 0.00025 182 4ZZ -0.01720 -0.00155 0.00939 -0.01007 -0.01439 183 4XY -0.00096 0.00184 -0.01372 -0.00048 0.00101 184 4XZ 0.00088 -0.00221 0.01151 0.00053 0.00891 185 4YZ -0.00108 0.00202 0.00122 -0.00056 -0.01459 186 22 H 1S -0.05232 0.10153 0.05687 -0.09063 -0.24605 187 2S -0.00563 0.02059 0.05717 -0.07763 -0.22657 188 23 H 1S -0.05287 0.10266 -0.24464 -0.08047 0.06972 189 2S -0.00681 0.02188 -0.21792 -0.06585 0.06428 176 177 178 179 180 176 3S 0.31664 177 3PX 0.01345 0.08895 178 3PY 0.00454 0.00399 0.08741 179 3PZ 0.01442 0.00469 0.00053 0.08364 180 4XX 0.00060 -0.00654 -0.00339 0.00442 0.00161 181 4YY -0.00513 0.00060 0.00599 0.00024 -0.00038 182 4ZZ -0.00144 0.00411 -0.00421 -0.00603 -0.00066 183 4XY 0.00145 -0.00647 -0.00089 0.00023 0.00052 184 4XZ -0.00055 0.00514 0.00078 0.00402 -0.00012 185 4YZ 0.00172 0.00046 -0.00035 -0.00672 -0.00036 186 22 H 1S 0.07882 0.02306 -0.04119 -0.11023 -0.00783 187 2S -0.00344 0.02444 -0.03441 -0.09885 -0.00873 188 23 H 1S 0.08698 -0.11386 -0.04155 0.02503 0.01312 189 2S 0.00975 -0.09996 -0.03169 0.02289 0.01313 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00029 0.00156 183 4XY -0.00020 -0.00031 0.00089 184 4XZ 0.00003 0.00001 -0.00040 0.00065 185 4YZ -0.00016 0.00052 0.00001 -0.00032 0.00095 186 22 H 1S -0.00510 0.01313 -0.00169 -0.00469 0.01048 187 2S -0.00336 0.01363 -0.00232 -0.00362 0.00947 188 23 H 1S -0.00578 -0.00705 0.00990 -0.00628 -0.00221 189 2S -0.00444 -0.00741 0.00888 -0.00505 -0.00253 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.17930 0.17239 188 23 H 1S -0.02461 -0.05552 0.21519 189 2S -0.05110 -0.06290 0.17213 0.15964 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32756 3 2PX 0.00000 0.00000 0.35513 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 6 3S -0.02917 0.19679 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07775 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00956 0.03311 18 2PX -0.00010 0.00159 0.01557 0.00036 0.00941 19 2PY -0.00069 0.00978 -0.00035 -0.00037 0.02649 20 2PZ -0.00217 0.03228 0.01192 0.02705 0.03737 21 3S -0.00073 0.01370 0.00013 0.00625 0.03440 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00428 23 3PY -0.00067 0.00767 -0.00074 -0.00082 0.01063 24 3PZ -0.00155 0.01813 0.00652 0.01218 0.00355 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00091 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00116 -0.00027 -0.00016 38 3PY 0.00007 -0.00139 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00139 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 51 3S -0.00031 0.01099 -0.00001 0.03107 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01021 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00201 0.03151 0.01628 0.02426 0.05808 62 2S -0.00121 0.01248 0.01122 0.01531 0.03816 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00018 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00296 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 109 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 110 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 111 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 125 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00004 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 154 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 157 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 158 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 159 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 160 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00291 161 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00014 0.00018 0.00002 0.00021 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 175 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 176 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 177 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 178 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 179 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 6 7 8 9 10 6 3S 0.23662 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05805 9 3PZ 0.00000 0.00000 0.00000 0.05817 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00176 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00361 0.01569 -0.00036 18 2PX 0.00073 0.02581 -0.00025 0.00448 0.00004 19 2PY 0.01079 -0.00098 0.00131 0.00873 -0.00019 20 2PZ 0.01333 0.00537 0.01496 0.00075 -0.00062 21 3S -0.01154 -0.00245 0.00205 0.01608 -0.00084 22 3PX 0.00068 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00080 0.00412 -0.00027 24 3PZ 0.00209 0.00506 0.01100 0.00064 -0.00017 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00029 0.00000 27 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00559 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00135 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00090 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00001 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01098 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00001 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03105 0.00000 0.01797 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 -0.00001 0.01031 0.00000 -0.00083 52 3PX 0.00001 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01030 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 61 5 H 1S 0.04222 0.00787 0.00988 0.02402 -0.00036 62 2S 0.03625 0.00863 0.00745 0.01856 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00018 -0.01332 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00167 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00025 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00078 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01340 0.00029 -0.00224 -0.00516 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00004 -0.00008 0.00000 -0.00004 0.00000 105 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 106 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 107 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 108 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 109 3PX 0.00108 0.00001 -0.00010 0.00098 0.00001 110 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 111 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 112 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 113 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 114 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 120 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 121 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 122 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 124 3PX 0.00001 0.00174 0.00003 0.00031 0.00000 125 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 126 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00011 0.00000 0.00004 0.00000 135 16 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 136 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00001 0.00000 139 2PX 0.00001 0.00006 0.00000 0.00003 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 141 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 142 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 143 3PX 0.00010 0.00071 0.00007 0.00039 0.00000 144 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 145 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 146 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 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 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 153 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 154 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 155 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 156 2PZ -0.00145 -0.00148 -0.00016 -0.00112 0.00001 157 3S 0.00196 -0.00722 -0.00019 0.00181 0.00005 158 3PX 0.00124 -0.00007 -0.00003 -0.00127 0.00003 159 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 160 3PZ -0.00136 -0.00113 -0.00025 -0.00149 0.00014 161 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 162 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 163 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 166 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 167 19 H 1S -0.00013 -0.00082 -0.00001 0.00002 0.00000 168 2S -0.00096 -0.00342 -0.00002 0.00001 0.00000 169 20 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 170 2S 0.00085 0.00129 0.00040 0.00019 0.00000 171 21 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 172 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 173 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 174 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 175 2PZ -0.00082 -0.00037 -0.00079 -0.00014 0.00000 176 3S -0.00472 -0.00083 -0.00210 -0.00150 0.00002 177 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 178 3PY -0.00123 0.00171 -0.00003 -0.00233 0.00000 179 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 180 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 181 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 182 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 184 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 186 22 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 187 2S 0.00032 0.00000 0.00031 0.00023 0.00000 188 23 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 189 2S 0.00062 0.00139 -0.00036 -0.00003 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00171 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00071 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00205 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00002 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 61 5 H 1S -0.00080 0.00180 0.00071 0.00149 0.00269 62 2S -0.00129 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00007 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 157 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 158 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 160 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 177 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 178 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 179 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.01338 0.32601 18 2PX 0.00000 0.00000 0.34893 19 2PY 0.00000 0.00000 0.00000 0.41138 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39189 21 3S -0.03625 0.23447 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11487 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07559 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00518 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00026 0.00050 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00019 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 71 3PX 0.00009 -0.00126 0.00616 0.00128 0.00483 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00071 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00167 0.09663 0.00026 102 2S -0.00122 0.01265 0.00087 0.06398 -0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 109 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 110 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 111 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00002 0.00000 0.00000 124 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 153 2S -0.00020 0.00515 0.00948 0.00423 0.01170 154 2PX -0.00064 0.01322 0.00742 0.00783 0.02211 155 2PY -0.00019 0.00381 0.00743 -0.00061 0.00605 156 2PZ -0.00062 0.01221 0.01970 0.00707 0.00976 157 3S 0.00028 0.00640 0.00838 0.01041 0.01788 158 3PX -0.00067 0.01062 -0.00108 0.00494 0.01369 159 3PY -0.00022 0.00175 0.00523 0.00042 0.00357 160 3PZ -0.00061 0.01010 0.01284 0.00456 -0.00081 161 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 162 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 163 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 164 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 165 4XZ -0.00007 0.00120 0.00038 0.00066 0.00044 166 4YZ -0.00003 0.00043 0.00067 0.00003 0.00025 167 19 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 168 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 169 20 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 170 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 173 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 174 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 175 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 176 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 177 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 178 3PY 0.00009 -0.00230 -0.00057 -0.00466 -0.00095 179 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00008 0.00000 0.00015 0.00016 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00006 0.00021 0.00010 0.00001 21 22 23 24 25 21 3S 0.29345 22 3PX 0.00000 0.13464 23 3PY 0.00000 0.00000 0.05431 24 3PZ 0.00000 0.00000 0.00000 0.08687 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00167 -0.00016 -0.00015 -0.00022 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00330 -0.00007 52 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00137 -0.00204 0.00197 -0.00017 54 3PZ -0.00105 -0.00077 0.00089 -0.00057 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00008 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 68 2PY -0.00008 0.00093 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00280 0.00467 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00922 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00366 0.01036 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00505 -0.00782 -0.00004 -0.00547 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00042 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00184 -0.00037 0.00013 0.00000 90 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 105 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 106 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 107 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 108 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 109 3PX -0.00355 -0.00698 -0.00044 -0.00072 0.00005 110 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 111 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 112 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 113 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 114 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00004 0.00019 0.00001 0.00001 0.00000 124 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 125 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 127 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 143 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 144 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 145 3PZ 0.00000 0.00001 -0.00002 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 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 153 2S 0.00398 0.00414 0.00297 0.00603 0.00042 154 2PX 0.01011 -0.00083 0.00090 0.01047 -0.00061 155 2PY 0.00281 0.00415 -0.00148 0.00317 0.00035 156 2PZ 0.01394 0.00689 0.00185 -0.00057 0.00093 157 3S -0.00480 -0.00514 0.00623 0.01217 0.00131 158 3PX 0.00531 -0.00501 0.00063 0.00828 -0.00060 159 3PY 0.00027 0.00443 -0.00070 0.00154 0.00037 160 3PZ 0.00943 0.00660 0.00084 -0.00344 0.00097 161 4XX 0.00087 -0.00132 0.00038 0.00124 0.00005 162 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 163 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 164 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 165 4XZ 0.00056 0.00000 0.00006 0.00000 -0.00003 166 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 167 19 H 1S -0.00075 -0.00496 0.00026 -0.00047 0.00013 168 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 169 20 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 170 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 171 21 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 172 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 173 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 174 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 175 2PZ -0.00023 -0.00016 0.00066 0.00002 0.00000 176 3S -0.00132 0.00307 -0.00621 -0.00390 -0.00008 177 3PX 0.00110 0.00056 0.00210 -0.00136 0.00000 178 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 179 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 180 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 181 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 182 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 184 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 186 22 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 187 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 188 23 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 189 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00043 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00749 -0.00121 0.00017 0.00001 0.00002 102 2S 0.00679 -0.00286 0.00003 0.00000 0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 153 2S -0.00028 0.00022 0.00037 0.00108 0.00043 154 2PX -0.00026 0.00060 0.00020 0.00032 0.00066 155 2PY -0.00006 0.00031 0.00004 0.00059 0.00003 156 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 157 3S -0.00156 0.00064 0.00018 0.00073 0.00027 158 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 159 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 160 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 161 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 162 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 163 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 166 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 168 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 169 20 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 170 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 177 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 178 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 179 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34897 34 2PY 0.00000 0.00000 0.00000 0.41140 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39182 36 3S -0.03626 0.23451 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11481 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07563 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 40 4XX -0.00092 -0.00900 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00158 0.00981 0.03224 48 2PX -0.00008 0.00108 0.01558 -0.00035 0.01188 49 2PY -0.00064 0.00960 0.00035 -0.00035 0.02714 50 2PZ -0.00230 0.03308 0.00937 0.02657 0.03726 51 3S 0.00058 0.00548 0.00072 0.01082 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00535 53 3PY -0.00040 0.00363 -0.00025 0.00130 0.01500 54 3PZ -0.00061 0.01567 0.00447 0.00876 0.00073 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00201 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 73 3PZ 0.00000 -0.00029 -0.00014 -0.00014 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00002 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00123 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 88 3PX 0.00009 -0.00126 0.00615 0.00128 0.00485 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 0.00000 -0.00194 99 11 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 100 2S -0.00122 0.01265 0.00088 0.06396 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00002 0.00000 0.00000 124 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 O 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 -0.00001 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 -0.00007 -0.00041 0.00000 0.00000 143 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 144 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 146 4XX 0.00000 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 154 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 155 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 156 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 157 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 158 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 159 3PY 0.00009 -0.00230 -0.00058 -0.00464 -0.00096 160 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00006 0.00021 0.00010 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00008 0.00000 0.00015 0.00016 171 21 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 172 2S -0.00020 0.00515 0.00950 0.00421 0.01170 173 2PX -0.00064 0.01325 0.00748 0.00780 0.02216 174 2PY -0.00019 0.00378 0.00740 -0.00061 0.00601 175 2PZ -0.00062 0.01221 0.01974 0.00703 0.00976 176 3S 0.00028 0.00640 0.00843 0.01036 0.01788 177 3PX -0.00067 0.01064 -0.00106 0.00492 0.01372 178 3PY -0.00022 0.00174 0.00520 0.00044 0.00354 179 3PZ -0.00061 0.01010 0.01287 0.00452 -0.00081 180 4XX -0.00001 0.00020 -0.00058 0.00027 0.00082 181 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 182 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 183 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 184 4XZ -0.00007 0.00120 0.00039 0.00065 0.00044 185 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 186 22 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 187 2S 0.00018 -0.00270 0.00023 -0.00010 -0.00842 188 23 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 189 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 36 37 38 39 40 36 3S 0.29363 37 3PX 0.00000 0.13452 38 3PY 0.00000 0.00000 0.05439 39 3PZ 0.00000 0.00000 0.00000 0.08690 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 48 2PX 0.00012 0.02857 -0.00075 0.00650 0.00006 49 2PY 0.00628 -0.00001 -0.00084 0.01222 -0.00020 50 2PZ 0.03438 0.00426 0.01067 0.00353 -0.00091 51 3S -0.01159 0.00067 0.00480 0.00210 -0.00040 52 3PX -0.00246 0.04679 -0.00117 0.00505 -0.00018 53 3PY 0.00206 -0.00111 0.00078 0.01103 -0.00046 54 3PZ 0.01607 0.00456 0.00414 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00241 0.00000 63 6 H 1S -0.00369 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00669 0.00053 0.00443 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00083 0.00002 86 2PZ 0.00159 0.00587 0.00076 0.00060 0.00005 87 3S 0.00281 0.00466 0.00185 0.00258 0.00019 88 3PX -0.00116 0.00919 0.00120 0.00995 0.00050 89 3PY -0.00008 0.00427 -0.00005 0.00216 0.00013 90 3PZ 0.00367 0.01035 0.00122 -0.00077 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00507 -0.00781 -0.00004 -0.00548 -0.00003 99 11 H 1S 0.04212 0.00017 0.04339 0.00024 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 105 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 106 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 109 3PX -0.00007 0.00007 -0.00024 0.00000 0.00000 110 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 111 3PZ 0.00000 0.00001 -0.00003 0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00004 0.00019 0.00001 0.00001 0.00000 124 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 125 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 127 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00009 0.00008 0.00007 -0.00003 0.00000 137 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 139 2PX -0.00042 -0.00134 -0.00007 -0.00013 0.00000 140 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 141 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 142 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 143 3PX -0.00357 -0.00698 -0.00044 -0.00073 0.00005 144 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 145 3PZ -0.00073 -0.00104 -0.00009 0.00126 0.00001 146 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 147 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 148 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 153 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 154 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 155 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 156 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 157 3S -0.00131 0.00307 -0.00620 -0.00391 -0.00008 158 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 159 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 160 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 161 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 162 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 163 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 164 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 165 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 166 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 167 19 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 168 2S -0.00016 0.00182 -0.00020 0.00029 0.00000 169 20 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 170 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 171 21 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 172 2S 0.00399 0.00416 0.00296 0.00604 0.00042 173 2PX 0.01013 -0.00082 0.00089 0.01049 -0.00061 174 2PY 0.00279 0.00413 -0.00147 0.00315 0.00035 175 2PZ 0.01394 0.00691 0.00184 -0.00057 0.00094 176 3S -0.00482 -0.00512 0.00619 0.01216 0.00131 177 3PX 0.00531 -0.00501 0.00061 0.00829 -0.00060 178 3PY 0.00026 0.00441 -0.00069 0.00153 0.00037 179 3PZ 0.00942 0.00662 0.00082 -0.00343 0.00097 180 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 181 4YY -0.00034 0.00012 -0.00034 -0.00034 -0.00003 182 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 183 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 184 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 185 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 186 22 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 187 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 188 23 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 189 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00049 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00034 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 0.00000 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 158 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 159 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 160 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00002 172 2S -0.00028 0.00022 0.00036 0.00108 0.00043 173 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 174 2PY -0.00005 0.00030 0.00004 0.00059 0.00003 175 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 176 3S -0.00156 0.00064 0.00018 0.00073 0.00027 177 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 178 3PY -0.00036 0.00021 0.00010 0.00017 0.00005 179 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 180 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 181 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 182 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 185 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 187 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00002 188 23 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 189 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35517 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 51 3S -0.02917 0.19681 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07777 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06993 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00200 63 6 H 1S -0.00201 0.03151 0.01632 0.02414 0.05814 64 2S -0.00121 0.01248 0.01125 0.01524 0.03820 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00024 0.00000 0.00003 125 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00004 0.00000 0.00000 137 17 O 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 -0.00002 -0.00015 0.00000 -0.00006 143 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 144 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 145 3PZ 0.00000 -0.00004 -0.00005 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 157 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 158 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 159 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 160 3PZ 0.00001 -0.00024 0.00000 -0.00044 -0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 173 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 176 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 177 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 178 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 179 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00014 0.00018 0.00002 0.00021 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 51 52 53 54 55 51 3S 0.23669 52 3PX 0.00000 0.14683 53 3PY 0.00000 0.00000 0.05808 54 3PZ 0.00000 0.00000 0.00000 0.05821 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00017 -0.01334 0.00033 0.00010 63 6 H 1S 0.04222 0.00789 0.00984 0.02405 -0.00035 64 2S 0.03626 0.00866 0.00740 0.01858 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00084 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00184 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00411 0.00000 72 3PY -0.00029 0.00180 0.00007 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00300 0.00001 74 4XX 0.00000 -0.00002 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 87 3S 0.00047 -0.00226 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00124 0.00000 -0.00235 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00001 0.00006 0.00001 0.00004 0.00000 106 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 107 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 108 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 109 3PX 0.00010 0.00072 0.00007 0.00040 0.00000 110 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 111 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 112 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 120 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 121 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 122 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 124 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 125 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 126 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00011 0.00000 0.00004 0.00000 135 16 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 136 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 139 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 140 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 141 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 142 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 143 3PX 0.00108 0.00000 -0.00010 0.00099 0.00001 144 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 145 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 146 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 148 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 153 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 154 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 155 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 156 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 157 3S -0.00472 -0.00083 -0.00209 -0.00151 0.00002 158 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 159 3PY -0.00122 0.00170 -0.00003 -0.00232 0.00000 160 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 161 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 162 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 163 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 164 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 165 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 167 19 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 168 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 169 20 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 170 2S 0.00032 0.00000 0.00031 0.00023 0.00000 171 21 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 172 2S -0.00048 -0.00094 -0.00004 -0.00079 0.00000 173 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 174 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 175 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 176 3S 0.00196 -0.00722 -0.00020 0.00183 0.00005 177 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 178 3PY 0.00007 0.00010 0.00107 0.00000 0.00000 179 3PZ -0.00137 -0.00113 -0.00026 -0.00148 0.00014 180 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 181 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 182 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 183 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 185 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 186 22 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 187 2S 0.00086 0.00129 0.00040 0.00019 0.00000 188 23 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 189 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00008 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00027 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 158 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 159 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 160 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00001 0.00000 173 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 176 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 177 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 178 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 179 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11526 0.16429 63 6 H 1S -0.00001 -0.00090 0.21723 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03168 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 107 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 108 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 109 3PX -0.00001 0.00013 0.00000 0.00000 -0.00205 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 111 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 124 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 125 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 126 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 137 17 O 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 0.00003 0.00000 142 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 143 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 145 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 157 3S 0.00008 0.00142 0.00000 0.00001 0.00002 158 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 159 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 160 3PZ 0.00012 0.00197 0.00000 -0.00009 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00008 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 176 3S 0.00000 0.00001 0.00008 0.00142 0.00000 177 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 178 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 179 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 66 67 68 69 70 66 2S 0.33257 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37251 70 3S 0.22151 0.00000 0.00000 0.00000 0.29966 71 3PX 0.00000 0.10356 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00394 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03846 0.05133 0.05109 81 2S 0.01879 0.00288 0.02289 0.03191 0.03021 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04390 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04391 0.00000 0.10306 0.00000 0.03420 86 2PZ 0.00000 0.00000 0.00000 0.01345 -0.00001 87 3S 0.00850 0.00000 0.03418 0.00001 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01060 0.00000 0.01765 0.00000 -0.00414 90 3PZ 0.00000 0.00000 0.00000 0.02001 -0.00001 91 4XX -0.00058 0.00000 -0.00162 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01601 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00291 103 13 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 104 2S 0.00123 0.00794 0.00180 0.00540 -0.02020 105 2PX 0.01163 0.01475 0.00636 0.01937 0.00348 106 2PY 0.00233 0.00493 -0.00073 0.00370 0.00289 107 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 108 3S -0.00405 0.00780 -0.00266 0.00959 -0.06294 109 3PX 0.02126 0.00871 0.00721 0.01956 0.00094 110 3PY 0.00710 0.00657 -0.00458 0.00651 0.00839 111 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01610 112 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 113 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 114 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 115 4XY 0.00081 0.00074 0.00022 0.00104 0.00017 116 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 117 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 119 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 120 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 121 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 122 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 123 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00113 124 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 125 3PY -0.00050 -0.00200 -0.00009 -0.00105 0.00058 126 3PZ -0.00101 -0.00140 -0.00016 0.00004 -0.00128 127 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 128 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 129 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 130 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 131 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 132 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 134 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 136 2S 0.00018 0.00049 0.00002 0.00017 0.00178 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 138 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 139 2PX -0.00004 0.00007 -0.00015 -0.00005 -0.00074 140 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 141 2PZ 0.00000 -0.00008 -0.00013 0.00003 0.00027 142 3S -0.00010 -0.00115 0.00120 -0.00084 0.01263 143 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 144 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 145 3PZ 0.00028 -0.00155 -0.00160 -0.00018 0.00197 146 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 147 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 148 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 149 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 153 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 154 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 156 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 157 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 158 3PX -0.00086 -0.00005 -0.00002 -0.00005 -0.00331 159 3PY 0.00001 0.00006 -0.00012 0.00000 0.00009 160 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 161 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 162 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 168 2S 0.00002 0.00011 0.00000 0.00001 0.00046 169 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 170 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 173 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 174 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 176 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 177 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00024 178 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 179 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 187 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00004 71 72 73 74 75 71 3PX 0.12473 72 3PY 0.00000 0.05431 73 3PZ 0.00000 0.00000 0.08174 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01135 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01058 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00418 0.00001 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 104 2S -0.00427 0.00287 -0.00588 0.00111 -0.00019 105 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 106 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 107 2PZ 0.00776 0.00155 -0.00121 0.00394 -0.00025 108 3S -0.01154 0.00244 -0.01076 0.00123 -0.00005 109 3PX -0.00193 -0.00010 0.00195 -0.00176 -0.00162 110 3PY -0.00310 0.01104 0.00115 0.00111 -0.00053 111 3PZ 0.00886 0.00298 -0.00698 0.00637 -0.00071 112 4XX -0.00127 0.00052 0.00104 -0.00004 -0.00001 113 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 114 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 115 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 116 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 117 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 118 14 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 119 2S -0.00343 -0.00114 0.00097 0.00004 -0.00001 120 2PX -0.00246 -0.00024 -0.00079 0.00014 -0.00003 121 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 122 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 123 3S -0.00718 -0.00271 0.00296 0.00005 -0.00010 124 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 125 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 126 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 127 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 128 4YY -0.00060 0.00004 -0.00019 0.00000 0.00000 129 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 130 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 131 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 132 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 133 15 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 134 2S 0.00602 0.00084 -0.00068 -0.00023 0.00000 135 16 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 136 2S 0.00190 -0.00023 0.00035 0.00004 0.00001 137 17 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 138 2S 0.00009 0.00147 0.00035 0.00000 0.00000 139 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 140 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 141 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 142 3S -0.00128 0.00962 -0.00038 -0.00004 0.00013 143 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 144 3PY 0.00199 -0.01058 0.00302 -0.00001 0.00038 145 3PZ -0.00482 -0.00484 -0.00248 0.00005 0.00007 146 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 147 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 148 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 149 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 151 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 152 18 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 153 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 154 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 155 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 156 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 157 3S -0.00325 -0.00007 -0.00021 0.00002 0.00000 158 3PX 0.00014 -0.00011 -0.00021 0.00011 0.00001 159 3PY 0.00014 -0.00044 0.00000 0.00000 0.00000 160 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 161 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 162 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 163 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 168 2S 0.00124 0.00010 0.00012 0.00000 0.00000 169 20 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 170 2S -0.00173 -0.00057 0.00049 -0.00004 0.00000 171 21 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 173 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 174 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 175 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 176 3S -0.00499 0.00095 -0.00022 -0.00001 0.00000 177 3PX -0.00061 -0.00019 -0.00001 0.00002 -0.00001 178 3PY 0.00038 -0.00007 -0.00001 0.00000 0.00000 179 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 180 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 181 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 187 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00029 0.00001 0.00002 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10464 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 104 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 105 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 106 2PY 0.00032 0.00028 0.00124 0.00016 -0.00001 107 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 108 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 109 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 110 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 111 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 112 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 113 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 114 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 115 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 116 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 117 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00002 0.00001 0.00002 0.00000 120 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 121 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 122 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 123 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 124 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 125 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 126 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 127 4XX 0.00001 0.00001 0.00002 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 137 17 O 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 0.00001 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 143 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 144 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 145 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 158 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 159 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 160 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00002 0.00000 0.00002 0.00000 0.00064 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 177 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 178 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.14250 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33256 84 2PX -0.00034 0.00000 0.00000 0.35370 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22155 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10355 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06762 90 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01878 0.00288 0.02290 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 104 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 105 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 106 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 107 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 108 3S -0.01051 -0.00001 -0.00011 -0.00115 0.00120 109 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 110 3PY -0.00045 0.00012 -0.00335 -0.00154 -0.00361 111 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 112 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 113 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 114 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 115 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 116 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 120 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 121 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 122 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 123 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 124 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 125 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 126 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 127 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 128 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 129 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 130 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 131 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 132 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 133 15 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 134 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 135 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 136 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 137 17 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 138 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 139 2PX 0.00009 -0.00023 0.01164 0.01477 0.00636 140 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 141 2PZ -0.00001 -0.00013 0.00563 0.02016 0.00359 142 3S -0.00003 0.00037 -0.00406 0.00779 -0.00266 143 3PX 0.00085 -0.00205 0.02127 0.00873 0.00721 144 3PY 0.00113 -0.00079 0.00710 0.00657 -0.00457 145 3PZ -0.00016 -0.00126 0.01049 0.02145 0.00437 146 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 147 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 148 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 149 4XY 0.00000 -0.00007 0.00081 0.00075 0.00022 150 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 151 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00012 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 155 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 157 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 158 3PX 0.00044 0.00000 0.00000 -0.00016 -0.00001 159 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 160 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 161 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 168 2S -0.00027 0.00000 0.00000 0.00001 0.00000 169 20 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 170 2S 0.00647 0.00000 0.00002 0.00008 -0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 174 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 176 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 177 3PX -0.00021 0.00005 -0.00086 -0.00006 -0.00002 178 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 179 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 187 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00002 0.00011 0.00000 86 87 88 89 90 86 2PZ 0.37249 87 3S 0.00000 0.29978 88 3PX 0.00000 0.00000 0.12471 89 3PY 0.00000 0.00000 0.00000 0.05430 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08174 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05108 0.00330 0.01137 0.02349 98 2S 0.03191 0.03019 -0.00079 0.00772 0.02377 99 11 H 1S 0.00000 -0.00046 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00292 -0.00301 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 104 2S -0.00003 0.00200 0.00009 0.00147 0.00034 105 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 106 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 107 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 108 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 109 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 110 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00303 111 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 112 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 113 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 114 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 115 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 117 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 119 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 120 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 121 2PY -0.00024 0.00049 -0.00179 -0.00087 -0.00083 122 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 123 3S -0.00004 0.00114 -0.00717 -0.00271 0.00295 124 3PX -0.00346 -0.00871 0.00156 0.00029 -0.00414 125 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 126 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 127 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 128 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 129 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 130 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 131 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 132 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 133 15 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 134 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 135 16 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 136 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 137 17 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 138 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 139 2PX 0.01937 0.00349 0.00052 0.00069 0.00347 140 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 141 2PZ 0.00308 0.00684 0.00776 0.00155 -0.00120 142 3S 0.00958 -0.06297 -0.01156 0.00244 -0.01076 143 3PX 0.01956 0.00096 -0.00193 -0.00011 0.00197 144 3PY 0.00651 0.00839 -0.00310 0.01105 0.00114 145 3PZ -0.00174 0.01609 0.00886 0.00298 -0.00697 146 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 147 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 148 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 149 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 150 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 151 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 152 18 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 153 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 154 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 155 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 156 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 157 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 158 3PX 0.00000 -0.00023 -0.00060 -0.00019 -0.00001 159 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 160 3PZ -0.00005 0.00008 0.00015 -0.00002 -0.00026 161 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 162 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00004 0.00030 0.00001 0.00002 169 20 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 170 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 171 21 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 172 2S 0.00000 -0.00039 -0.00054 -0.00002 -0.00004 173 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 174 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 175 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 176 3S -0.00003 -0.00287 -0.00326 -0.00007 -0.00021 177 3PX -0.00005 -0.00332 0.00013 -0.00011 -0.00021 178 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 179 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00062 180 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 181 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00008 187 2S 0.00016 -0.00209 -0.00172 -0.00058 0.00049 188 23 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 189 2S 0.00001 0.00046 0.00124 0.00011 0.00012 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 108 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 109 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 110 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 111 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 120 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 121 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 122 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 123 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 124 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 125 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 126 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 127 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 131 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00023 0.00000 0.00009 0.00002 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 137 17 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 138 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 139 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 140 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 141 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 142 3S 0.00124 -0.00005 0.00061 0.00101 0.00119 143 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 144 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 145 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 146 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 147 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 148 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 149 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 150 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 151 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 158 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 0.00001 0.00000 0.00001 177 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 0.00000 0.00002 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21513 98 2S 0.00064 0.10466 0.14254 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 109 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 110 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 111 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00000 0.00019 0.00000 0.00000 120 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 123 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 124 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 125 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 126 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 134 2S -0.00001 0.00002 0.00068 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 137 17 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 138 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 139 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 140 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 141 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 142 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00037 143 3PX 0.00057 0.00014 0.00253 -0.00001 0.00001 144 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 145 3PZ 0.00000 -0.00334 -0.01532 0.00000 0.00003 146 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 147 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 148 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 149 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00000 0.00006 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 156 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 157 3S 0.00000 0.00002 0.00065 0.00008 0.00133 158 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 159 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 160 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 169 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 170 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 172 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00246 173 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00266 174 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 175 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 176 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 177 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00636 178 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00514 179 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 180 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 181 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 182 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 184 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 186 22 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 187 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 189 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16313 103 13 O 1S 0.00000 0.00000 2.07561 104 2S 0.00000 0.00004 -0.04155 0.50274 105 2PX 0.00000 0.00000 0.00000 0.00000 0.61896 106 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00036 -0.04120 0.45387 0.00000 109 3PX -0.00001 0.00001 0.00000 0.00000 0.18663 110 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 112 4XX 0.00000 -0.00001 -0.00054 -0.00044 0.00000 113 4YY 0.00000 0.00000 -0.00042 -0.00460 0.00000 114 4ZZ 0.00000 0.00000 -0.00043 -0.00427 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00009 119 2S 0.00000 0.00000 -0.00002 0.00026 0.00486 120 2PX 0.00000 0.00000 -0.00021 0.00431 0.00280 121 2PY 0.00000 0.00000 -0.00043 0.00845 0.01806 122 2PZ 0.00000 0.00000 -0.00003 0.00060 0.00095 123 3S 0.00000 -0.00001 0.00108 -0.01635 0.00313 124 3PX 0.00000 -0.00002 0.00011 -0.00140 -0.00042 125 3PY 0.00000 -0.00003 -0.00016 0.00080 0.00862 126 3PZ 0.00000 0.00000 0.00004 -0.00043 0.00130 127 4XX 0.00000 0.00000 0.00001 -0.00014 -0.00045 128 4YY 0.00000 0.00000 -0.00008 0.00203 0.00292 129 4ZZ 0.00000 0.00000 0.00000 -0.00023 -0.00012 130 4XY 0.00000 0.00000 -0.00009 0.00192 0.00030 131 4XZ 0.00000 0.00000 0.00000 0.00007 0.00014 132 4YZ 0.00000 0.00000 -0.00001 0.00021 0.00066 133 15 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00022 134 2S 0.00000 0.00000 0.00001 -0.00042 -0.00592 135 16 H 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 136 2S 0.00000 0.00000 0.00008 -0.00109 0.00071 137 17 O 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 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 0.00034 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00018 144 3PY 0.00000 0.00000 0.00003 -0.00069 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 153 2S -0.00012 -0.00247 0.00000 0.00000 0.00000 154 2PX -0.00015 -0.00265 0.00000 0.00000 0.00000 155 2PY -0.00028 -0.00440 0.00000 0.00000 0.00000 156 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 157 3S -0.00433 -0.01674 0.00000 0.00000 0.00000 158 3PX -0.00192 -0.00634 0.00000 0.00000 -0.00001 159 3PY -0.00115 -0.00516 0.00000 0.00000 0.00000 160 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 162 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 164 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 166 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 168 2S -0.00016 -0.00027 0.00000 0.00000 0.00000 169 20 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 170 2S -0.00039 -0.00053 0.00000 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00006 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 176 3S 0.00008 0.00133 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 178 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.66754 107 2PZ 0.00000 0.74385 108 3S 0.00000 0.00000 0.76058 109 3PX 0.00000 0.00000 0.00000 0.23558 110 3PY 0.21363 0.00000 0.00000 0.00000 0.27450 111 3PZ 0.00000 0.24765 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00047 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.01247 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00754 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00022 -0.00001 0.00079 -0.00067 -0.00307 119 2S 0.01279 0.00045 -0.01391 0.00715 0.03008 120 2PX 0.01956 0.00092 0.00530 -0.00185 0.02629 121 2PY 0.02362 0.00241 0.00751 0.01886 0.01946 122 2PZ 0.00265 -0.00034 0.00095 0.00035 0.00331 123 3S 0.01024 0.00013 -0.06102 0.00327 0.02318 124 3PX 0.00691 0.00126 -0.00427 -0.00003 0.01058 125 3PY 0.00068 0.00081 -0.00379 0.01215 -0.00008 126 3PZ 0.00105 0.00482 -0.00150 0.00207 0.00148 127 4XX 0.00103 0.00029 -0.00103 -0.00174 0.00219 128 4YY -0.00052 0.00023 0.00608 0.00420 -0.00090 129 4ZZ -0.00029 0.00016 -0.00190 -0.00015 -0.00117 130 4XY 0.00429 0.00063 0.00162 0.00001 0.00175 131 4XZ 0.00043 0.00060 -0.00005 -0.00003 0.00027 132 4YZ 0.00050 0.00100 0.00003 0.00046 0.00018 133 15 H 1S -0.00003 -0.00004 -0.00132 -0.00549 -0.00051 134 2S -0.00110 -0.00125 0.00072 -0.02471 -0.00359 135 16 H 1S -0.00004 -0.00019 -0.00220 0.00067 -0.00044 136 2S -0.00113 -0.00457 -0.00661 0.00502 -0.00346 137 17 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00003 138 2S -0.00001 0.00000 0.00034 0.00000 -0.00069 139 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 140 2PY -0.00010 0.00000 -0.00120 0.00000 -0.00639 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00120 0.00000 0.00560 0.00000 -0.00581 143 3PX 0.00000 0.00000 0.00000 0.00196 0.00000 144 3PY -0.00639 0.00000 -0.00580 0.00000 -0.02512 145 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00010 147 4YY 0.00002 0.00000 -0.00029 0.00000 0.00006 148 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00003 0.00014 -0.00002 158 3PX 0.00000 0.00000 0.00013 0.00000 -0.00002 159 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00005 0.00014 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00001 0.00007 0.00001 177 3PX 0.00000 0.00000 0.00000 0.00002 0.00002 178 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.33557 112 4XX 0.00000 0.00074 113 4YY 0.00000 -0.00009 0.00293 114 4ZZ 0.00000 0.00001 -0.00010 0.00115 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00154 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00002 -0.00001 -0.00016 0.00000 -0.00013 119 2S -0.00002 0.00015 0.00282 -0.00022 0.00151 120 2PX 0.00031 -0.00040 0.00333 -0.00025 0.00008 121 2PY 0.00197 -0.00013 0.00188 -0.00030 0.00119 122 2PZ -0.00370 0.00004 0.00040 0.00005 0.00023 123 3S -0.00068 0.00066 0.00293 -0.00014 0.00051 124 3PX 0.00206 -0.00054 0.00137 -0.00020 0.00003 125 3PY 0.00064 0.00009 0.00025 -0.00002 0.00008 126 3PZ 0.01138 -0.00001 0.00022 -0.00005 0.00007 127 4XX 0.00082 0.00001 0.00016 -0.00004 -0.00006 128 4YY 0.00017 -0.00014 -0.00006 -0.00004 0.00019 129 4ZZ -0.00027 0.00002 -0.00006 0.00004 -0.00002 130 4XY 0.00038 0.00000 0.00028 -0.00007 0.00001 131 4XZ 0.00127 -0.00001 0.00007 -0.00001 0.00000 132 4YZ 0.00210 -0.00002 0.00003 -0.00001 0.00005 133 15 H 1S -0.00094 0.00008 0.00000 -0.00001 0.00002 134 2S -0.00542 0.00050 -0.00032 -0.00031 -0.00016 135 16 H 1S -0.00420 0.00001 0.00000 0.00005 0.00001 136 2S -0.01727 -0.00005 -0.00021 0.00068 0.00002 137 17 O 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 0.00002 0.00000 0.00000 141 2PZ -0.00009 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00029 0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 144 3PY 0.00000 -0.00010 0.00006 -0.00002 0.00000 145 3PZ -0.00046 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00003 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 -0.00004 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00003 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00006 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00055 117 4YZ 0.00000 0.00156 118 14 C 1S 0.00000 -0.00001 2.04988 119 2S 0.00003 0.00013 -0.01438 0.34507 120 2PX -0.00002 0.00010 0.00000 0.00000 0.38993 121 2PY -0.00003 -0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00046 0.00064 0.00000 0.00000 0.00000 123 3S -0.00001 0.00005 -0.02752 0.21127 0.00000 124 3PX 0.00001 0.00004 0.00000 0.00000 0.07401 125 3PY -0.00003 0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00021 0.00047 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00134 -0.00129 0.00000 128 4YY -0.00003 0.00002 -0.00104 -0.00714 0.00000 129 4ZZ -0.00001 0.00001 -0.00144 0.00069 0.00000 130 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00006 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00011 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00000 -0.00180 0.03145 0.06351 134 2S 0.00003 -0.00002 -0.00075 0.01103 0.03864 135 16 H 1S 0.00006 0.00003 -0.00195 0.03454 0.00449 136 2S 0.00016 -0.00006 -0.00120 0.01835 0.00136 137 17 O 1S 0.00000 0.00000 0.00000 -0.00002 -0.00021 138 2S 0.00000 0.00000 -0.00001 0.00026 0.00430 139 2PX 0.00000 0.00000 -0.00009 0.00485 0.00279 140 2PY 0.00000 0.00000 -0.00022 0.01277 0.01954 141 2PZ 0.00000 0.00000 -0.00001 0.00044 0.00092 142 3S 0.00000 0.00000 0.00079 -0.01390 0.00529 143 3PX 0.00000 0.00000 -0.00067 0.00713 -0.00185 144 3PY 0.00000 0.00000 -0.00307 0.03007 0.02628 145 3PZ 0.00000 -0.00004 -0.00002 -0.00002 0.00031 146 4XX 0.00000 0.00000 -0.00001 0.00015 -0.00040 147 4YY 0.00000 0.00000 -0.00016 0.00282 0.00333 148 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00025 149 4XY 0.00000 0.00000 -0.00013 0.00151 0.00008 150 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00002 151 4YZ 0.00000 0.00000 -0.00001 0.00013 0.00010 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.29478 122 2PZ 0.00000 0.46071 123 3S 0.00000 0.00000 0.23162 124 3PX 0.00000 0.00000 0.00000 0.05548 125 3PY 0.04064 0.00000 0.00000 0.00000 0.02776 126 3PZ 0.00000 0.09175 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00789 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00298 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.03564 0.04236 0.02815 0.00000 134 2S 0.00000 0.02489 0.02201 0.01758 0.00000 135 16 H 1S 0.00000 0.09812 0.03952 0.00463 0.00000 136 2S 0.00000 0.05860 0.02207 0.00351 0.00000 137 17 O 1S -0.00042 -0.00003 0.00108 0.00011 -0.00016 138 2S 0.00844 0.00060 -0.01634 -0.00140 0.00080 139 2PX 0.01804 0.00094 0.00313 -0.00042 0.00862 140 2PY 0.02364 0.00265 0.01024 0.00692 0.00069 141 2PZ 0.00241 -0.00034 0.00013 0.00126 0.00081 142 3S 0.00750 0.00095 -0.06101 -0.00428 -0.00380 143 3PX 0.01885 0.00035 0.00328 -0.00003 0.01216 144 3PY 0.01951 0.00330 0.02319 0.01059 -0.00008 145 3PZ 0.00196 -0.00369 -0.00068 0.00206 0.00064 146 4XX -0.00014 0.00004 0.00066 -0.00054 0.00009 147 4YY 0.00189 0.00040 0.00293 0.00137 0.00025 148 4ZZ -0.00030 0.00005 -0.00014 -0.00020 -0.00002 149 4XY 0.00119 0.00022 0.00051 0.00003 0.00008 150 4XZ -0.00003 0.00046 -0.00001 0.00001 -0.00003 151 4YZ -0.00003 0.00064 0.00005 0.00004 0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00001 0.00002 0.00000 158 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 0.00002 0.00000 177 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.06559 127 4XX 0.00000 0.00243 128 4YY 0.00000 -0.00038 0.00355 129 4ZZ 0.00000 -0.00021 -0.00054 0.00259 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00351 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.01371 0.00400 -0.00149 -0.00044 0.00000 134 2S 0.00988 0.00634 -0.00354 -0.00223 0.00000 135 16 H 1S 0.04427 -0.00138 -0.00137 0.00799 0.00000 136 2S 0.03579 -0.00404 -0.00220 0.00715 0.00000 137 17 O 1S 0.00004 0.00001 -0.00008 0.00000 -0.00009 138 2S -0.00043 -0.00014 0.00203 -0.00023 0.00192 139 2PX 0.00130 -0.00045 0.00292 -0.00012 0.00030 140 2PY 0.00105 0.00103 -0.00052 -0.00029 0.00429 141 2PZ 0.00482 0.00029 0.00023 0.00016 0.00062 142 3S -0.00150 -0.00103 0.00608 -0.00190 0.00162 143 3PX 0.00206 -0.00174 0.00420 -0.00015 0.00001 144 3PY 0.00148 0.00219 -0.00089 -0.00117 0.00175 145 3PZ 0.01139 0.00082 0.00017 -0.00027 0.00038 146 4XX -0.00001 0.00001 -0.00014 0.00002 0.00000 147 4YY 0.00022 0.00016 -0.00006 -0.00006 0.00028 148 4ZZ -0.00005 -0.00004 -0.00004 0.00004 -0.00007 149 4XY 0.00007 -0.00006 0.00019 -0.00002 0.00001 150 4XZ 0.00021 0.00000 -0.00003 -0.00001 0.00001 151 4YZ 0.00047 0.00000 0.00002 0.00001 0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00234 132 4YZ 0.00000 0.00183 133 15 H 1S 0.00466 0.00000 0.22403 134 2S 0.00131 0.00000 0.12518 0.21155 135 16 H 1S 0.00138 0.00000 -0.00071 -0.01252 0.22384 136 2S 0.00041 0.00000 -0.01130 -0.04313 0.11188 137 17 O 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 138 2S 0.00007 0.00021 -0.00004 -0.00042 -0.00006 139 2PX 0.00014 0.00065 -0.00022 -0.00591 0.00000 140 2PY 0.00043 0.00050 -0.00003 -0.00110 -0.00004 141 2PZ 0.00060 0.00100 -0.00004 -0.00125 -0.00019 142 3S -0.00005 0.00003 -0.00132 0.00071 -0.00220 143 3PX -0.00003 0.00046 -0.00548 -0.02468 0.00067 144 3PY 0.00027 0.00018 -0.00051 -0.00360 -0.00045 145 3PZ 0.00127 0.00210 -0.00094 -0.00542 -0.00420 146 4XX -0.00001 -0.00002 0.00008 0.00050 0.00001 147 4YY 0.00007 0.00003 0.00000 -0.00032 0.00000 148 4ZZ -0.00001 -0.00001 -0.00001 -0.00031 0.00005 149 4XY 0.00000 0.00005 0.00002 -0.00016 0.00001 150 4XZ -0.00001 0.00000 0.00001 0.00003 0.00006 151 4YZ 0.00006 0.00011 0.00000 -0.00002 0.00003 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.15549 137 17 O 1S 0.00008 2.07561 138 2S -0.00109 -0.04155 0.50274 139 2PX 0.00071 0.00000 0.00000 0.61891 140 2PY -0.00113 0.00000 0.00000 0.00000 0.66743 141 2PZ -0.00457 0.00000 0.00000 0.00000 0.00000 142 3S -0.00660 -0.04121 0.45394 0.00000 0.00000 143 3PX 0.00501 0.00000 0.00000 0.18662 0.00000 144 3PY -0.00347 0.00000 0.00000 0.00000 0.21360 145 3PZ -0.01727 0.00000 0.00000 0.00000 0.00000 146 4XX -0.00005 -0.00054 -0.00044 0.00000 0.00000 147 4YY -0.00021 -0.00042 -0.00460 0.00000 0.00000 148 4ZZ 0.00068 -0.00043 -0.00427 0.00000 0.00000 149 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00006 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2PZ 0.74393 142 3S 0.00000 0.76076 143 3PX 0.00000 0.00000 0.23556 144 3PY 0.00000 0.00000 0.00000 0.27448 145 3PZ 0.24770 0.00000 0.00000 0.00000 0.33568 146 4XX 0.00000 -0.00047 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.01246 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00755 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00001 0.00007 0.00001 -0.00001 158 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 159 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00014 -0.00002 -0.00003 177 3PX 0.00000 0.00013 0.00000 -0.00002 -0.00001 178 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00006 0.00000 0.00005 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00005 0.00014 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 146 147 148 149 150 146 4XX 0.00074 147 4YY -0.00009 0.00293 148 4ZZ 0.00001 -0.00010 0.00115 149 4XY 0.00000 0.00000 0.00000 0.00154 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00055 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00156 152 18 C 1S 0.00000 2.05093 153 2S 0.00000 -0.01173 0.30675 154 2PX 0.00000 0.00000 0.00000 0.39947 155 2PY 0.00000 0.00000 0.00000 0.00000 0.38111 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03468 0.23023 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.10533 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.09958 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00136 -0.00117 0.00000 0.00000 162 4YY 0.00000 -0.00123 -0.00374 0.00000 0.00000 163 4ZZ 0.00000 -0.00136 -0.00110 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00167 0.02754 0.08146 0.00963 168 2S 0.00000 -0.00062 0.01033 0.05297 0.00575 169 20 H 1S 0.00000 -0.00165 0.02726 0.00379 0.01174 170 2S 0.00000 -0.00051 0.00973 0.00278 0.00733 171 21 C 1S 0.00000 0.00000 -0.00013 0.00000 -0.00105 172 2S 0.00000 -0.00013 0.00357 0.00000 0.02295 173 2PX 0.00000 0.00000 0.00000 0.00014 0.00000 174 2PY 0.00000 -0.00105 0.02296 0.00000 0.07743 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00033 0.00284 0.00000 0.02725 177 3PX 0.00000 0.00000 0.00000 -0.00173 0.00000 178 3PY 0.00000 -0.00140 0.02012 0.00000 0.03429 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 -0.00023 0.00000 -0.00059 181 4YY 0.00000 -0.00011 0.00253 0.00000 0.00253 182 4ZZ 0.00000 0.00000 -0.00022 0.00000 -0.00062 183 4XY 0.00000 0.00000 0.00000 0.00109 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00011 -0.00001 -0.00033 187 2S 0.00000 0.00010 -0.00182 -0.00019 -0.00489 188 23 H 1S 0.00000 0.00000 -0.00013 -0.00014 -0.00033 189 2S 0.00000 0.00014 -0.00231 -0.00158 -0.00474 156 157 158 159 160 156 2PZ 0.40014 157 3S 0.00000 0.31659 158 3PX 0.00000 0.00000 0.08893 159 3PY 0.00000 0.00000 0.00000 0.08740 160 3PZ 0.10201 0.00000 0.00000 0.00000 0.08364 161 4XX 0.00000 0.00039 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00591 0.03249 0.05359 0.00702 0.00300 168 2S 0.00398 0.00685 0.05342 0.00609 0.00311 169 20 H 1S 0.08209 0.02945 0.00217 0.00754 0.05196 170 2S 0.05514 -0.00243 0.00261 0.00715 0.05290 171 21 C 1S 0.00000 0.00033 0.00000 -0.00140 0.00000 172 2S 0.00000 0.00284 0.00000 0.02011 0.00000 173 2PX 0.00000 0.00000 -0.00174 0.00000 0.00000 174 2PY 0.00000 0.02726 0.00000 0.03429 0.00000 175 2PZ 0.00027 0.00000 0.00000 0.00000 -0.00119 176 3S 0.00000 -0.01130 0.00000 0.01587 0.00000 177 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 178 3PY 0.00000 0.01589 0.00000 0.01485 0.00000 179 3PZ -0.00119 0.00000 0.00000 0.00000 -0.00302 180 4XX 0.00000 -0.00138 0.00000 -0.00137 0.00000 181 4YY 0.00000 0.00379 0.00000 0.00190 0.00000 182 4ZZ 0.00000 -0.00065 0.00000 -0.00137 0.00000 183 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00109 0.00000 0.00000 0.00000 0.00071 186 22 H 1S -0.00012 -0.00129 -0.00003 -0.00262 -0.00133 187 2S -0.00166 -0.00250 -0.00029 -0.00792 -0.00416 188 23 H 1S -0.00001 -0.00222 -0.00148 -0.00193 -0.00002 189 2S -0.00024 -0.00949 -0.00415 -0.00662 -0.00039 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00013 0.00123 163 4ZZ -0.00022 -0.00010 0.00156 164 4XY 0.00000 0.00000 0.00000 0.00089 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00518 -0.00087 -0.00094 0.00173 0.00077 168 2S 0.00547 -0.00158 -0.00262 0.00038 0.00015 169 20 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00046 170 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00253 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 188 23 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 189 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00010 0.21519 168 2S 0.00003 0.11332 0.15965 169 20 H 1S 0.00198 -0.00052 -0.00805 0.21677 170 2S 0.00043 -0.00875 -0.02614 0.11804 0.17242 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00010 172 2S 0.00000 -0.00013 -0.00231 -0.00011 -0.00181 173 2PX 0.00000 -0.00014 -0.00158 -0.00001 -0.00019 174 2PY 0.00000 -0.00033 -0.00474 -0.00033 -0.00488 175 2PZ 0.00109 -0.00001 -0.00023 -0.00012 -0.00167 176 3S 0.00000 -0.00222 -0.00950 -0.00129 -0.00248 177 3PX 0.00000 -0.00148 -0.00415 -0.00003 -0.00029 178 3PY 0.00000 -0.00193 -0.00662 -0.00261 -0.00790 179 3PZ 0.00071 -0.00002 -0.00038 -0.00134 -0.00419 180 4XX 0.00000 -0.00001 -0.00008 0.00000 0.00024 181 4YY 0.00000 0.00003 -0.00005 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00021 0.00000 -0.00007 183 4XY 0.00000 0.00006 0.00029 0.00000 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00000 0.00003 0.00006 0.00030 186 22 H 1S 0.00006 0.00000 0.00037 -0.00004 -0.00166 187 2S 0.00030 0.00043 0.00391 -0.00166 -0.00812 188 23 H 1S 0.00001 -0.00005 -0.00190 0.00000 0.00043 189 2S 0.00003 -0.00190 -0.00682 0.00037 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39945 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 176 3S -0.03468 0.23023 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00165 0.02726 0.00376 0.01183 0.08203 187 2S -0.00051 0.00973 0.00276 0.00739 0.05510 188 23 H 1S -0.00167 0.02754 0.08140 0.00962 0.00598 189 2S -0.00062 0.01033 0.05293 0.00575 0.00403 176 177 178 179 180 176 3S 0.31664 177 3PX 0.00000 0.08895 178 3PY 0.00000 0.00000 0.08741 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02946 0.00215 0.00759 0.05192 -0.00099 187 2S -0.00241 0.00259 0.00720 0.05286 -0.00306 188 23 H 1S 0.03249 0.05356 0.00702 0.00304 0.00517 189 2S 0.00683 0.05339 0.00608 0.00315 0.00546 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00080 0.00519 0.00006 0.00045 0.00199 187 2S -0.00121 0.00568 0.00002 0.00008 0.00044 188 23 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 189 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17239 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02612 0.11331 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49774 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21531 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60221 19 2PY 0.72572 20 2PZ 0.69724 21 3S 0.58674 22 3PX 0.33983 23 3PY 0.24537 24 3PZ 0.24613 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00694 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60231 34 2PY 0.72575 35 2PZ 0.69711 36 3S 0.58682 37 3PX 0.33958 38 3PY 0.24548 39 3PZ 0.24621 40 4XX -0.01605 41 4YY 0.01165 42 4ZZ -0.00555 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60699 49 2PY 0.74878 50 2PZ 0.72127 51 3S 0.49777 52 3PX 0.40282 53 3PY 0.20001 54 3PZ 0.21534 55 4XX -0.01974 56 4YY 0.00165 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01199 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64393 70 3S 0.48902 71 3PX 0.27375 72 3PY 0.17605 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60644 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48910 88 3PX 0.27368 89 3PY 0.17609 90 3PZ 0.24782 91 4XX -0.00673 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34210 101 12 H 1S 0.53316 102 2S 0.34213 103 13 O 1S 1.99235 104 2S 0.89848 105 2PX 0.90467 106 2PY 0.96631 107 2PZ 1.04398 108 3S 1.01123 109 3PX 0.48632 110 3PY 0.56109 111 3PZ 0.60059 112 4XX 0.00299 113 4YY -0.00142 114 4ZZ -0.00755 115 4XY 0.00877 116 4XZ 0.00462 117 4YZ 0.00584 118 14 C 1S 1.99194 119 2S 0.71161 120 2PX 0.67634 121 2PY 0.53364 122 2PZ 0.77480 123 3S 0.44897 124 3PX 0.18881 125 3PY 0.10122 126 3PZ 0.28843 127 4XX 0.00762 128 4YY 0.00402 129 4ZZ 0.01051 130 4XY 0.02513 131 4XZ 0.01632 132 4YZ 0.01271 133 15 H 1S 0.54065 134 2S 0.33333 135 16 H 1S 0.54105 136 2S 0.30638 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90459 140 2PY 0.96616 141 2PZ 1.04407 142 3S 1.01137 143 3PX 0.48634 144 3PY 0.56110 145 3PZ 0.60072 146 4XX 0.00298 147 4YY -0.00141 148 4ZZ -0.00757 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00583 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70888 155 2PY 0.68424 156 2PZ 0.71023 157 3S 0.58577 158 3PX 0.31165 159 3PY 0.27239 160 3PZ 0.30476 161 4XX 0.00443 162 4YY -0.00230 163 4ZZ 0.00463 164 4XY 0.00714 165 4XZ 0.00535 166 4YZ 0.00751 167 19 H 1S 0.52925 168 2S 0.32173 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70885 174 2PY 0.68425 175 2PZ 0.71025 176 3S 0.58576 177 3PX 0.31159 178 3PY 0.27246 179 3PZ 0.30473 180 4XX 0.00441 181 4YY -0.00230 182 4ZZ 0.00461 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863619 0.567622 -0.040452 0.513834 0.366952 -0.050067 2 C 0.567622 4.996659 -0.023077 -0.040456 -0.049077 0.005862 3 C -0.040452 -0.023077 4.996829 0.567504 0.005863 -0.049076 4 C 0.513834 -0.040456 0.567504 4.863880 -0.050075 0.366957 5 H 0.366952 -0.049077 0.005863 -0.050075 0.612044 -0.007056 6 H -0.050067 0.005862 -0.049076 0.366957 -0.007056 0.612029 7 C -0.014251 0.108644 -0.005101 -0.027159 0.000048 0.000247 8 H -0.000245 -0.025370 0.001567 0.001156 -0.000105 0.000012 9 C -0.027117 -0.005095 0.108718 -0.014300 0.000247 0.000046 10 H 0.001154 0.001566 -0.025401 -0.000238 0.000012 -0.000105 11 H 0.007060 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361725 0.000197 0.007058 -0.007912 -0.000146 13 O 0.001626 -0.020421 -0.000066 0.002502 0.000453 -0.000013 14 C 0.002090 0.001061 0.001063 0.002096 0.000109 0.000109 15 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 16 H -0.000027 0.000223 0.000224 -0.000027 0.000087 0.000088 17 O 0.002486 -0.000061 -0.020467 0.001623 -0.000013 0.000456 18 C -0.024798 0.371274 -0.035082 -0.030127 0.005622 -0.000116 19 H -0.005798 -0.034290 0.002211 0.001824 -0.000064 -0.000002 20 H 0.003486 -0.037717 0.001624 0.000900 -0.000185 0.000016 21 C -0.030109 -0.035101 0.371203 -0.024794 -0.000116 0.005621 22 H 0.000898 0.001633 -0.037703 0.003493 0.000016 -0.000185 23 H 0.001831 0.002200 -0.034288 -0.005813 -0.000002 -0.000064 7 8 9 10 11 12 1 C -0.014251 -0.000245 -0.027117 0.001154 0.007060 -0.038390 2 C 0.108644 -0.025370 -0.005095 0.001566 0.000197 0.361725 3 C -0.005101 0.001567 0.108718 -0.025401 0.361730 0.000197 4 C -0.027159 0.001156 -0.014300 -0.000238 -0.038392 0.007058 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925757 0.363421 0.511391 -0.045548 0.000946 -0.008917 8 H 0.363421 0.566910 -0.045552 -0.000242 -0.000045 0.000009 9 C 0.511391 -0.045552 4.925848 0.363404 -0.008935 0.000943 10 H -0.045548 -0.000242 0.363404 0.566984 0.000005 -0.000045 11 H 0.000946 -0.000045 -0.008935 0.000005 0.610147 -0.000003 12 H -0.008917 0.000009 0.000943 -0.000045 -0.000003 0.610170 13 O 0.232677 -0.034864 -0.040901 0.002096 -0.000014 0.000693 14 C -0.062521 0.005512 -0.062507 0.005511 -0.000074 -0.000073 15 H 0.005050 0.000721 0.005056 0.000721 0.000000 0.000000 16 H 0.005090 -0.000316 0.005081 -0.000316 0.000003 0.000003 17 O -0.040890 0.002094 0.232636 -0.034868 0.000696 -0.000014 18 C -0.016298 -0.002072 -0.008672 0.000175 0.005215 -0.053197 19 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000544 20 H -0.005294 0.007916 0.000464 -0.000512 -0.000165 -0.001208 21 C -0.008682 0.000179 -0.016364 -0.002060 -0.053186 0.005215 22 H 0.000464 -0.000509 -0.005284 0.007909 -0.001215 -0.000165 23 H 0.000388 0.000014 0.002108 -0.000275 -0.000541 -0.000109 13 14 15 16 17 18 1 C 0.001626 0.002090 0.000173 -0.000027 0.002486 -0.024798 2 C -0.020421 0.001061 -0.000104 0.000223 -0.000061 0.371274 3 C -0.000066 0.001063 -0.000104 0.000224 -0.020467 -0.035082 4 C 0.002502 0.002096 0.000173 -0.000027 0.001623 -0.030127 5 H 0.000453 0.000109 0.000002 0.000087 -0.000013 0.005622 6 H -0.000013 0.000109 0.000002 0.000088 0.000456 -0.000116 7 C 0.232677 -0.062521 0.005050 0.005090 -0.040890 -0.016298 8 H -0.034864 0.005512 0.000721 -0.000316 0.002094 -0.002072 9 C -0.040901 -0.062507 0.005056 0.005081 0.232636 -0.008672 10 H 0.002096 0.005511 0.000721 -0.000316 -0.034868 0.000175 11 H -0.000014 -0.000074 0.000000 0.000003 0.000696 0.005215 12 H 0.000693 -0.000073 0.000000 0.000003 -0.000014 -0.053197 13 O 8.198715 0.265713 -0.050479 -0.034087 -0.046011 0.000365 14 C 0.265713 4.653390 0.344926 0.370048 0.265628 0.000003 15 H -0.050479 0.344926 0.685942 -0.067654 -0.050451 0.000003 16 H -0.034087 0.370048 -0.067654 0.603100 -0.034087 -0.000003 17 O -0.046011 0.265628 -0.050451 -0.034087 8.198999 0.000171 18 C 0.000365 0.000003 0.000003 -0.000003 0.000171 5.075055 19 H -0.000024 0.000000 0.000000 0.000000 -0.000001 0.368644 20 H 0.000142 -0.000011 0.000001 -0.000001 -0.000004 0.356900 21 C 0.000172 0.000003 0.000003 -0.000003 0.000369 0.329146 22 H -0.000004 -0.000011 0.000001 -0.000001 0.000142 -0.028748 23 H -0.000001 0.000000 0.000000 0.000000 -0.000024 -0.035150 19 20 21 22 23 1 C -0.005798 0.003486 -0.030109 0.000898 0.001831 2 C -0.034290 -0.037717 -0.035101 0.001633 0.002200 3 C 0.002211 0.001624 0.371203 -0.037703 -0.034288 4 C 0.001824 0.000900 -0.024794 0.003493 -0.005813 5 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 6 H -0.000002 0.000016 0.005621 -0.000185 -0.000064 7 C 0.002105 -0.005294 -0.008682 0.000464 0.000388 8 H -0.000275 0.007916 0.000179 -0.000509 0.000014 9 C 0.000389 0.000464 -0.016364 -0.005284 0.002108 10 H 0.000014 -0.000512 -0.002060 0.007909 -0.000275 11 H -0.000109 -0.000165 -0.053186 -0.001215 -0.000541 12 H -0.000544 -0.001208 0.005215 -0.000165 -0.000109 13 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 14 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 15 H 0.000000 0.000001 0.000003 0.000001 0.000000 16 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 17 O -0.000001 -0.000004 0.000369 0.000142 -0.000024 18 C 0.368644 0.356900 0.329146 -0.028748 -0.035150 19 H 0.601482 -0.043459 -0.035154 0.004708 -0.010678 20 H -0.043459 0.625276 -0.028738 -0.011486 0.004714 21 C -0.035154 -0.028738 5.075116 0.356919 0.368637 22 H 0.004708 -0.011486 0.356919 0.625222 -0.043443 23 H -0.010678 0.004714 0.368637 -0.043443 0.601463 Mulliken charges: 1 1 C -0.101579 2 C -0.147899 3 C -0.147915 4 C -0.101622 5 H 0.123296 6 H 0.123297 7 C 0.078434 8 H 0.160085 9 C 0.078398 10 H 0.160057 11 H 0.124737 12 H 0.124709 13 O -0.478270 14 C 0.207932 15 H 0.126020 16 H 0.152574 17 O -0.478410 18 C -0.278312 19 H 0.149022 20 H 0.127341 21 C -0.278278 22 H 0.127348 23 H 0.149033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021718 2 C -0.023190 3 C -0.023178 4 C 0.021675 7 C 0.238519 9 C 0.238455 13 O -0.478270 14 C 0.486526 17 O -0.478410 18 C -0.001949 21 C -0.001897 Electronic spatial extent (au): = 1485.1574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0007 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1438 XY= 0.0027 XZ= 2.8247 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3015 ZZ= 1.8579 XY= 0.0027 XZ= 2.8247 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= 0.0028 ZZZ= -0.9044 XYY= -4.0793 XXY= 0.0069 XXZ= 0.4499 XZZ= 11.0206 YZZ= 0.0042 YYZ= -2.8065 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8830 YYYY= -453.5199 ZZZZ= -374.8282 XXXY= 0.0273 XXXZ= 18.8572 YYYX= -0.0047 YYYZ= -0.0007 ZZZX= 10.3942 ZZZY= 0.0044 XXYY= -281.2181 XXZZ= -255.2270 YYZZ= -134.5017 XXYZ= -0.0073 YYXZ= 1.1872 ZZXY= 0.0007 N-N= 6.491465606588D+02 E-N=-2.463400826887D+03 KE= 4.958693281996D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168171 29.026293 2 O -19.168130 29.026325 3 O -10.286022 15.888299 4 O -10.237379 15.880865 5 O -10.236771 15.892190 6 O -10.185785 15.881681 7 O -10.185615 15.887770 8 O -10.184997 15.891264 9 O -10.184982 15.885147 10 O -10.169178 15.876566 11 O -10.168688 15.886136 12 O -1.102115 2.290477 13 O -1.006411 2.783784 14 O -0.830584 1.393777 15 O -0.761104 1.732929 16 O -0.735992 1.473511 17 O -0.729960 1.511907 18 O -0.641464 1.871433 19 O -0.607855 1.696918 20 O -0.606737 1.504988 21 O -0.585294 1.405901 22 O -0.528813 1.344184 23 O -0.500667 1.235620 24 O -0.494694 0.988556 25 O -0.470844 1.372454 26 O -0.453096 1.129893 27 O -0.451442 1.557973 28 O -0.439879 1.455767 29 O -0.408474 1.373776 30 O -0.397518 1.222879 31 O -0.388485 1.335327 32 O -0.379536 1.737894 33 O -0.362680 1.577024 34 O -0.351210 2.030843 35 O -0.345828 1.372163 36 O -0.328512 2.080192 37 O -0.322523 1.474423 38 O -0.317247 1.376125 39 O -0.274653 1.485639 40 O -0.196483 1.364459 41 O -0.190511 1.731310 42 V -0.004619 1.485940 43 V 0.015433 1.609508 44 V 0.081000 0.915244 45 V 0.109308 1.687705 46 V 0.112676 1.183793 47 V 0.119647 0.934075 48 V 0.130578 1.027780 49 V 0.133834 1.168600 50 V 0.145659 1.769706 51 V 0.154508 1.476231 52 V 0.169647 1.340503 53 V 0.171654 1.165843 54 V 0.175191 1.480894 55 V 0.180021 1.674029 56 V 0.197234 1.279965 57 V 0.202998 1.210207 58 V 0.212504 2.247365 59 V 0.242897 1.377395 60 V 0.243185 1.426332 61 V 0.247895 1.298377 62 V 0.305769 1.659865 63 V 0.317430 1.461568 64 V 0.328678 1.784323 65 V 0.375846 2.420538 66 V 0.435523 1.974834 67 V 0.470779 1.836032 68 V 0.482678 1.849544 69 V 0.487319 1.723873 70 V 0.505732 1.943426 71 V 0.530407 2.089579 72 V 0.534091 2.108407 73 V 0.546822 2.682774 74 V 0.570177 2.010640 75 V 0.573648 2.105119 76 V 0.582498 1.893573 77 V 0.582922 2.332521 78 V 0.605967 2.037480 79 V 0.626449 1.941502 80 V 0.646686 2.544772 81 V 0.651715 2.585727 82 V 0.680280 2.396453 83 V 0.691777 2.207509 84 V 0.725477 2.419999 85 V 0.738152 2.502944 86 V 0.747116 2.102221 87 V 0.763058 2.595391 88 V 0.804862 2.689963 89 V 0.813033 2.493388 90 V 0.824736 2.636147 91 V 0.835676 2.550301 92 V 0.847809 2.543868 93 V 0.849116 2.717393 94 V 0.859104 2.467609 95 V 0.866605 2.758929 96 V 0.882288 2.477106 97 V 0.888051 2.763384 98 V 0.891083 2.716574 99 V 0.897248 2.421019 100 V 0.904018 2.640443 101 V 0.919501 2.645863 102 V 0.950547 2.581724 103 V 0.962275 2.723139 104 V 0.973368 2.502743 105 V 0.985612 2.701667 106 V 1.011363 2.626962 107 V 1.053426 2.444136 108 V 1.076100 2.863476 109 V 1.120448 2.670170 110 V 1.129657 2.448881 111 V 1.140322 2.491358 112 V 1.148094 2.912430 113 V 1.199614 2.731071 114 V 1.202996 2.410622 115 V 1.251518 2.443010 116 V 1.289960 2.614101 117 V 1.314341 3.088636 118 V 1.329309 2.513731 119 V 1.399928 2.550939 120 V 1.415034 2.593804 121 V 1.441401 2.613789 122 V 1.462977 2.614747 123 V 1.486732 2.665633 124 V 1.533144 2.751281 125 V 1.563833 2.815581 126 V 1.584168 2.784691 127 V 1.629004 2.826469 128 V 1.644014 2.794667 129 V 1.679882 2.875149 130 V 1.732419 2.883843 131 V 1.746853 2.873370 132 V 1.759807 3.108704 133 V 1.792146 3.008176 134 V 1.857989 3.081136 135 V 1.870902 3.167611 136 V 1.893802 3.375232 137 V 1.898642 3.266102 138 V 1.944170 3.272856 139 V 1.961288 3.454036 140 V 1.963135 3.439831 141 V 1.988872 3.731309 142 V 2.013147 3.677596 143 V 2.015456 3.676306 144 V 2.023249 3.500486 145 V 2.059236 3.569082 146 V 2.077810 3.498401 147 V 2.098818 3.469768 148 V 2.113565 3.535420 149 V 2.181260 3.674357 150 V 2.183755 3.631639 151 V 2.237833 3.551393 152 V 2.261894 3.625887 153 V 2.278196 3.580840 154 V 2.279614 3.533964 155 V 2.316281 3.724459 156 V 2.318618 3.591513 157 V 2.372395 3.754112 158 V 2.414585 3.847194 159 V 2.448601 3.809404 160 V 2.459892 3.794915 161 V 2.464074 3.874431 162 V 2.482335 3.840200 163 V 2.510887 4.035298 164 V 2.550438 3.953386 165 V 2.590778 4.382896 166 V 2.633664 4.414827 167 V 2.648738 4.252943 168 V 2.674126 4.230527 169 V 2.691911 4.389550 170 V 2.701508 4.314851 171 V 2.754749 4.306799 172 V 2.767617 4.287667 173 V 2.803447 4.638512 174 V 2.888680 4.501903 175 V 2.896736 4.660041 176 V 2.943393 4.756902 177 V 3.132754 4.935335 178 V 3.137586 4.878663 179 V 4.011910 10.923938 180 V 4.124311 10.774045 181 V 4.127732 10.127457 182 V 4.223126 10.317941 183 V 4.288350 10.231800 184 V 4.360762 10.435613 185 V 4.379904 10.329674 186 V 4.448627 10.394581 187 V 4.509005 10.502728 188 V 4.603257 10.567483 189 V 4.870954 11.529665 Total kinetic energy from orbitals= 4.958693281996D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|VL915|20-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,0.7853683965,-0.7059000112,1.5291862208|C,1.1082169764,-1.366536960 7,0.3581447711|C,1.1073836747,1.3662297358,0.3579978512|C,0.7849207457 ,0.7055358642,1.5291472678|H,0.3187472322,-1.2456460315,2.349356412|H, 0.3178818966,1.2450427902,2.3492347384|C,-0.7167404094,-0.6918431018,- 0.8711518235|H,-0.388813406,-1.3467629504,-1.6667395544|C,-0.716366337 2,0.6915474859,-0.8714087589|H,-0.3882520701,1.3456692112,-1.667597061 2|H,0.9697481999,2.4451446935,0.3054602495|H,0.9710142135,-2.445507868 9,0.3056067455|O,-1.7806385296,-1.1437001326,-0.0940666764|C,-2.578709 2265,0.000383532,0.1736560025|H,-3.467709703,0.0001078605,-0.481829847 3|H,-2.8768347284,0.0009262817,1.2258049247|O,-1.7803851184,1.14440811 12,-0.0949168082|C,2.1155925084,-0.7787448201,-0.6081661478|H,3.113012 3013,-1.1399138347,-0.3219674648|H,1.9438880021,-1.1714245211,-1.61942 11715|C,2.1156434892,0.7789283645,-0.6077235733|H,1.9449311424,1.17213 89112,-1.6189330148|H,3.1127797496,1.1398923912,-0.3202992816||Version =EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.527e-009|RMSF=1.718 e-005|Dipole=0.0623643,-0.0005018,-0.4248313|Quadrupole=0.4501992,-1.7 110723,1.2608731,0.0005341,-2.1266304,0.0018688|PG=C01 [X(C9H12O2)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 35 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 22:06:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7853683965,-0.7059000112,1.5291862208 C,0,1.1082169764,-1.3665369607,0.3581447711 C,0,1.1073836747,1.3662297358,0.3579978512 C,0,0.7849207457,0.7055358642,1.5291472678 H,0,0.3187472322,-1.2456460315,2.349356412 H,0,0.3178818966,1.2450427902,2.3492347384 C,0,-0.7167404094,-0.6918431018,-0.8711518235 H,0,-0.388813406,-1.3467629504,-1.6667395544 C,0,-0.7163663372,0.6915474859,-0.8714087589 H,0,-0.3882520701,1.3456692112,-1.6675970612 H,0,0.9697481999,2.4451446935,0.3054602495 H,0,0.9710142135,-2.4455078689,0.3056067455 O,0,-1.7806385296,-1.1437001326,-0.0940666764 C,0,-2.5787092265,0.000383532,0.1736560025 H,0,-3.467709703,0.0001078605,-0.4818298473 H,0,-2.8768347284,0.0009262817,1.2258049247 O,0,-1.7803851184,1.1444081112,-0.0949168082 C,0,2.1155925084,-0.7787448201,-0.6081661478 H,0,3.1130123013,-1.1399138347,-0.3219674648 H,0,1.9438880021,-1.1714245211,-1.6194211715 C,0,2.1156434892,0.7789283645,-0.6077235733 H,0,1.9449311424,1.1721389112,-1.6189330148 H,0,3.1127797496,1.1398923912,-0.3202992816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3015 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3006 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5431 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7618 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.305 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0021 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 120.6762 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4853 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 94.1778 calculate D2E/DX2 analytically ! ! A9 A(12,2,18) 115.9478 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3318 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.999 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 120.6623 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4733 calculate D2E/DX2 analytically ! ! A14 A(9,3,21) 94.2017 calculate D2E/DX2 analytically ! ! A15 A(11,3,21) 115.9484 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5385 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7626 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1322 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5654 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0401 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 102.2736 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2581 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 116.4633 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 108.9493 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0604 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5977 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 102.2578 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2358 calculate D2E/DX2 analytically ! ! A29 A(7,9,17) 108.9542 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 116.4585 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 105.8447 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 109.8872 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 109.5676 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 107.2932 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 110.5824 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.8951 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.5533 calculate D2E/DX2 analytically ! ! A38 A(9,17,14) 105.8331 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 108.0607 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 110.1627 calculate D2E/DX2 analytically ! ! A41 A(2,18,21) 112.8252 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.321 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1846 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9647 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 112.8245 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 110.1658 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 108.0561 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9618 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1859 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.325 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0161 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1472 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 33.2744 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.687 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4441 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -161.0224 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7514 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7576 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1425 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.122 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -57.3511 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.011 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2534 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 63.7804 calculate D2E/DX2 analytically ! ! D17 D(18,2,7,8) 64.1829 calculate D2E/DX2 analytically ! ! D18 D(18,2,7,9) -64.5526 calculate D2E/DX2 analytically ! ! D19 D(18,2,7,13) -179.0257 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,19) 89.3157 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,20) -156.1145 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,21) -31.4983 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,19) -169.6402 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,20) -55.0704 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,21) 69.5457 calculate D2E/DX2 analytically ! ! D26 D(12,2,18,19) -66.9721 calculate D2E/DX2 analytically ! ! D27 D(12,2,18,20) 47.5977 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,21) 172.2138 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0308 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.667 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1632 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4653 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,1) -33.3015 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,6) 161.0006 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0688 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.203 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,17) 57.4104 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2013 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0705 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,17) -63.7221 calculate D2E/DX2 analytically ! ! D41 D(21,3,9,7) 64.6007 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,10) -64.1275 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,17) 179.08 calculate D2E/DX2 analytically ! ! D44 D(4,3,21,18) 31.5842 calculate D2E/DX2 analytically ! ! D45 D(4,3,21,22) 156.1984 calculate D2E/DX2 analytically ! ! D46 D(4,3,21,23) -89.228 calculate D2E/DX2 analytically ! ! D47 D(9,3,21,18) -69.5035 calculate D2E/DX2 analytically ! ! D48 D(9,3,21,22) 55.1106 calculate D2E/DX2 analytically ! ! D49 D(9,3,21,23) 169.6842 calculate D2E/DX2 analytically ! ! D50 D(11,3,21,18) -172.1705 calculate D2E/DX2 analytically ! ! D51 D(11,3,21,22) -47.5564 calculate D2E/DX2 analytically ! ! D52 D(11,3,21,23) 67.0172 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0307 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5699 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,17) -109.9203 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5812 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0193 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,17) 148.5292 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 109.8653 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -148.5341 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,17) -0.0243 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,14) 123.8009 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,14) -141.6292 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) 10.7361 calculate D2E/DX2 analytically ! ! D65 D(3,9,17,14) -123.7774 calculate D2E/DX2 analytically ! ! D66 D(7,9,17,14) -10.6951 calculate D2E/DX2 analytically ! ! D67 D(10,9,17,14) 141.6252 calculate D2E/DX2 analytically ! ! D68 D(7,13,14,15) 102.1824 calculate D2E/DX2 analytically ! ! D69 D(7,13,14,16) -136.1262 calculate D2E/DX2 analytically ! ! D70 D(7,13,14,17) -17.2658 calculate D2E/DX2 analytically ! ! D71 D(13,14,17,9) 17.2496 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,9) -102.1936 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,9) 136.1192 calculate D2E/DX2 analytically ! ! D74 D(2,18,21,3) -0.0536 calculate D2E/DX2 analytically ! ! D75 D(2,18,21,22) -124.2316 calculate D2E/DX2 analytically ! ! D76 D(2,18,21,23) 120.1121 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -120.2245 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.5975 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0588 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 124.1231 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0549 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.7112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785368 -0.705900 1.529186 2 6 0 1.108217 -1.366537 0.358145 3 6 0 1.107384 1.366230 0.357998 4 6 0 0.784921 0.705536 1.529147 5 1 0 0.318747 -1.245646 2.349356 6 1 0 0.317882 1.245043 2.349235 7 6 0 -0.716740 -0.691843 -0.871152 8 1 0 -0.388813 -1.346763 -1.666740 9 6 0 -0.716366 0.691547 -0.871409 10 1 0 -0.388252 1.345669 -1.667597 11 1 0 0.969748 2.445145 0.305460 12 1 0 0.971014 -2.445508 0.305607 13 8 0 -1.780639 -1.143700 -0.094067 14 6 0 -2.578709 0.000384 0.173656 15 1 0 -3.467710 0.000108 -0.481830 16 1 0 -2.876835 0.000926 1.225805 17 8 0 -1.780385 1.144408 -0.094917 18 6 0 2.115593 -0.778745 -0.608166 19 1 0 3.113012 -1.139914 -0.321967 20 1 0 1.943888 -1.171425 -1.619421 21 6 0 2.115643 0.778928 -0.607724 22 1 0 1.944931 1.172139 -1.618933 23 1 0 3.112780 1.139892 -0.320299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401895 2.732767 0.000000 4 C 1.411436 2.401927 1.382783 0.000000 5 H 1.087079 2.145414 3.377773 2.167296 0.000000 6 H 2.167303 3.377783 2.145466 1.087077 2.490689 7 C 2.831634 2.301489 3.012292 3.157387 3.427916 8 H 3.464585 2.518263 3.701148 3.975333 4.079203 9 C 3.157677 3.012743 2.300587 2.831383 3.898398 10 H 3.975644 3.701231 2.518012 3.464864 4.832254 11 H 3.385348 3.814560 1.088927 2.134903 4.268870 12 H 2.134911 1.088927 3.814536 3.385374 2.458055 13 O 3.067737 2.932514 3.852893 3.554798 3.223062 14 C 3.695039 3.936487 3.935327 3.694402 3.831647 15 H 4.757237 4.848957 4.847997 4.756735 4.889251 16 H 3.742108 4.301561 4.300132 3.741249 3.609440 17 O 3.555902 3.854106 2.931475 3.067733 4.011631 18 C 2.518547 1.514616 2.559467 2.922650 3.491932 19 H 3.005506 2.129111 3.281106 3.500332 3.867178 20 H 3.387124 2.155732 3.324096 3.844433 4.289264 21 C 2.922453 2.559459 1.514638 2.518417 4.008997 22 H 3.844772 3.324726 2.155786 3.387293 4.923157 23 H 3.499198 3.280358 2.129068 3.004671 4.541417 6 7 8 9 10 6 H 0.000000 7 C 3.897802 0.000000 8 H 4.831659 1.081395 0.000000 9 C 3.427619 1.383391 2.212363 0.000000 10 H 4.079668 2.212168 2.692432 1.081411 0.000000 11 H 2.458086 3.750914 4.484844 2.702426 2.635520 12 H 4.268859 2.703445 2.635625 3.751498 4.484881 13 O 4.009938 1.392808 2.109908 2.259440 3.257560 14 C 3.830478 2.244489 3.161883 2.244591 3.161979 15 H 4.888302 2.863250 3.563380 2.863521 3.563655 16 H 3.607788 3.089201 4.046397 3.089156 4.046375 17 O 3.222845 2.259579 3.257765 1.392896 2.109944 18 C 4.009202 2.845843 2.777638 3.201726 3.450328 19 H 4.542697 3.894788 3.756858 4.280219 4.499744 20 H 4.922747 2.805147 2.339760 3.332738 3.431757 21 C 3.491821 3.202337 3.451432 2.845601 2.777412 22 H 4.289401 3.334382 3.434169 2.805756 2.340134 23 H 3.866384 4.280645 4.500834 3.894495 3.756964 11 12 13 14 15 11 H 0.000000 12 H 4.890653 0.000000 13 O 4.539169 3.070185 0.000000 14 C 4.311123 4.312810 1.420394 0.000000 15 H 5.127286 5.128680 2.074817 1.104529 0.000000 16 H 4.649456 4.651639 2.062493 1.093571 1.806973 17 O 3.068461 4.540717 2.288108 1.420649 2.075136 18 C 3.541347 2.218815 3.946911 4.822318 5.638780 19 H 4.223730 2.585842 4.898956 5.825943 6.680652 20 H 4.211139 2.505096 4.024869 5.004213 5.652609 21 C 2.218841 3.541375 4.375084 4.822202 5.638816 22 H 2.504958 4.211857 4.644157 5.004968 5.653613 23 H 2.586086 4.223034 5.404768 5.825420 6.680422 16 17 18 19 20 16 H 0.000000 17 O 2.062537 0.000000 18 C 5.375469 4.374995 0.000000 19 H 6.290897 5.405092 1.098726 0.000000 20 H 5.719186 4.642995 1.098324 1.746777 0.000000 21 C 5.375124 3.946592 1.557673 2.181366 2.203839 22 H 5.719589 4.025093 2.203797 2.896916 2.343564 23 H 6.289926 4.898355 2.181380 2.279807 2.897622 21 22 23 21 C 0.000000 22 H 1.098318 0.000000 23 H 1.098721 1.746814 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 -0.814024 0.706530 1.466423 2 6 0 -1.103509 1.366512 0.286325 3 6 0 -1.102161 -1.366254 0.287592 4 6 0 -0.813312 -0.704906 1.467115 5 1 0 -0.371055 1.246783 2.299277 6 1 0 -0.369721 -1.243906 2.300448 7 6 0 0.755849 0.691567 -0.890147 8 1 0 0.450594 1.346020 -1.695086 9 6 0 0.755741 -0.691823 -0.889711 10 1 0 0.450561 -1.346412 -1.694589 11 1 0 -0.962884 -2.445167 0.239546 12 1 0 -0.965067 2.445484 0.237167 13 8 0 1.797096 1.144030 -0.083304 14 6 0 2.587431 0.000241 0.207625 15 1 0 3.494742 0.000366 -0.422273 16 1 0 2.855466 0.000288 1.267839 17 8 0 1.797295 -1.144079 -0.082996 18 6 0 -2.082842 0.778031 -0.707989 19 1 0 -3.088077 1.139143 -0.450501 20 1 0 -1.882476 1.170236 -1.714142 21 6 0 -2.082614 -0.779642 -0.706755 22 1 0 -1.883094 -1.173327 -1.712491 23 1 0 -3.087465 -1.140662 -0.447666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534011 0.9990618 0.9274422 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538283108361 1.335148165296 2.771138262124 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 -1.538283108361 1.335148165296 2.771138262124 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 -1.538283108361 1.335148165296 2.771138262124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538283108361 1.335148165296 2.771138262124 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.085330562863 2.582334122019 0.541075563866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.085330562863 2.582334122019 0.541075563866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.085330562863 2.582334122019 0.541075563866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.085330562863 2.582334122019 0.541075563866 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.082783338657 -2.581845583247 0.543470958375 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.082783338657 -2.581845583247 0.543470958375 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.082783338657 -2.581845583247 0.543470958375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.082783338657 -2.581845583247 0.543470958375 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.536936883086 -1.332078568060 2.772446136627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.536936883086 -1.332078568060 2.772446136627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.536936883086 -1.332078568060 2.772446136627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.536936883086 -1.332078568060 2.772446136627 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.701192704935 2.356077881340 4.345003930212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.701192704935 2.356077881340 4.345003930212 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.698671833314 -2.350640968788 4.347215935084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.698671833314 -2.350640968788 4.347215935084 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428347473815 1.306872665182 -1.682134850307 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428347473815 1.306872665182 -1.682134850307 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428347473815 1.306872665182 -1.682134850307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428347473815 1.306872665182 -1.682134850307 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851499529900 2.543610081330 -3.203248675739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851499529900 2.543610081330 -3.203248675739 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428143325355 -1.307356682828 -1.681309937241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428143325355 -1.307356682828 -1.681309937241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428143325355 -1.307356682828 -1.681309937241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428143325355 -1.307356682828 -1.681309937241 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851436342600 -2.544349616999 -3.202309409019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851436342600 -2.544349616999 -3.202309409019 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.819586493737 -4.620696685159 0.452675642892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.819586493737 -4.620696685159 0.452675642892 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.823713259213 4.621295568354 0.448180945606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.823713259213 4.621295568354 0.448180945606 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.396019945377 2.161902541492 -0.157420990825 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 O13 Shell 38 SP 3 bf 104 - 107 3.396019945377 2.161902541492 -0.157420990825 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 O13 Shell 39 SP 1 bf 108 - 111 3.396019945377 2.161902541492 -0.157420990825 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.396019945377 2.161902541492 -0.157420990825 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.889536416059 0.000456361581 0.392354116882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 4.889536416059 0.000456361581 0.392354116882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 4.889536416059 0.000456361581 0.392354116882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.889536416059 0.000456361581 0.392354116882 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 6.604104952140 0.000692012861 -0.797980004348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 6.604104952140 0.000692012861 -0.797980004348 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.396049465401 0.000544980257 2.395868119514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.396049465401 0.000544980257 2.395868119514 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396395206924 -2.161995671414 -0.156840051530 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 O17 Shell 50 SP 3 bf 138 - 141 3.396395206924 -2.161995671414 -0.156840051530 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 O17 Shell 51 SP 1 bf 142 - 145 3.396395206924 -2.161995671414 -0.156840051530 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396395206924 -2.161995671414 -0.156840051530 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.936000681323 1.470265660339 -1.337904883375 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 C18 Shell 54 SP 3 bf 153 - 156 -3.936000681323 1.470265660339 -1.337904883375 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 C18 Shell 55 SP 1 bf 157 - 160 -3.936000681323 1.470265660339 -1.337904883375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.936000681323 1.470265660339 -1.337904883375 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.835618917663 2.152668849299 -0.851322598446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.835618917663 2.152668849299 -0.851322598446 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.557363655205 2.211426028767 -3.239259610658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.557363655205 2.211426028767 -3.239259610658 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935570617193 -1.473309228902 -1.335573628271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.935570617193 -1.473309228902 -1.335573628271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.935570617193 -1.473309228902 -1.335573628271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935570617193 -1.473309228902 -1.335573628271 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558532608835 -2.217266314898 -3.236139877313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.558532608835 -2.217266314898 -3.236139877313 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834464178027 -2.155538245269 -0.845966491022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.834464178027 -2.155538245269 -0.845966491022 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1465606588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\B3 Lyp TS 3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586509 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 9.60D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20300 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31434 1.32931 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67988 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27961 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37990 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 6 3S -0.00078 0.00057 0.00055 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 9 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00002 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00001 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00102 -0.00017 -0.00054 0.00144 -0.00417 22 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 23 3PY -0.00041 0.00009 0.00037 -0.00028 0.00133 24 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00000 0.00002 -0.00008 0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00008 0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00002 -0.00014 0.00008 -0.00039 -0.00093 33 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00028 0.00100 -0.00055 0.00142 0.00418 37 3PX -0.00007 -0.00013 -0.00018 0.00077 0.00117 38 3PY -0.00014 0.00040 -0.00038 0.00027 0.00134 39 3PZ -0.00008 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00001 0.00003 -0.00001 -0.00016 -0.00014 47 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 48 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00066 -0.00071 0.00056 0.00021 0.00042 52 3PX 0.00005 -0.00008 0.00004 0.00015 0.00041 53 3PY 0.00019 -0.00021 -0.00012 0.00018 0.00110 54 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 55 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70420 -0.70020 66 2S 0.00028 0.00008 -0.00037 0.03471 -0.03551 67 2PX 0.00025 -0.00004 0.00006 0.00042 -0.00032 68 2PY 0.00015 0.00003 0.00013 0.00028 0.00007 69 2PZ 0.00022 -0.00001 0.00003 0.00052 -0.00061 70 3S -0.00209 0.00011 0.00100 -0.00732 0.01888 71 3PX -0.00104 0.00044 0.00084 0.00005 -0.00002 72 3PY -0.00068 -0.00005 -0.00051 -0.00054 -0.00447 73 3PZ -0.00097 0.00037 0.00071 -0.00060 0.00249 74 4XX 0.00010 -0.00002 0.00012 -0.00640 0.00609 75 4YY 0.00010 -0.00011 -0.00003 -0.00645 0.00588 76 4ZZ 0.00005 -0.00005 -0.00006 -0.00636 0.00605 77 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 78 4XZ 0.00007 -0.00001 0.00017 0.00020 -0.00020 79 4YZ 0.00007 0.00003 0.00001 -0.00008 0.00001 80 8 H 1S 0.00009 0.00007 0.00006 -0.00027 0.00008 81 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 82 9 C 1S -0.00001 0.00000 -0.00012 0.69986 0.70454 83 2S 0.00005 0.00029 -0.00037 0.03449 0.03573 84 2PX -0.00006 0.00025 0.00006 0.00042 0.00032 85 2PY -0.00002 -0.00015 -0.00013 -0.00028 0.00006 86 2PZ -0.00004 0.00022 0.00003 0.00052 0.00061 87 3S 0.00034 -0.00206 0.00100 -0.00722 -0.01893 88 3PX 0.00055 -0.00099 0.00084 0.00005 0.00002 89 3PY -0.00002 0.00068 0.00051 0.00057 -0.00447 90 3PZ 0.00048 -0.00092 0.00071 -0.00059 -0.00249 91 4XX -0.00003 0.00010 0.00012 -0.00636 -0.00613 92 4YY -0.00012 0.00009 -0.00003 -0.00641 -0.00592 93 4ZZ -0.00005 0.00004 -0.00006 -0.00633 -0.00609 94 4XY -0.00002 -0.00007 0.00004 -0.00009 0.00004 95 4XZ -0.00002 0.00007 0.00017 0.00020 0.00020 96 4YZ -0.00003 -0.00007 -0.00001 0.00008 0.00001 97 10 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00008 98 2S 0.00010 0.00001 0.00031 0.00162 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 103 13 O 1S 0.99120 0.05468 -0.00006 -0.00003 0.00013 104 2S 0.02571 0.00149 0.00005 0.00011 0.00031 105 2PX -0.00013 0.00001 -0.00010 0.00010 -0.00007 106 2PY -0.00088 -0.00002 0.00000 -0.00004 -0.00003 107 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 108 3S 0.01315 0.00046 0.00094 -0.00007 -0.00324 109 3PX -0.00031 0.00005 0.00058 -0.00043 0.00052 110 3PY -0.00038 -0.00011 0.00045 0.00072 0.00023 111 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 112 4XX -0.00821 -0.00045 -0.00014 -0.00015 0.00034 113 4YY -0.00827 -0.00049 -0.00049 -0.00001 0.00036 114 4ZZ -0.00819 -0.00040 0.00005 -0.00005 0.00033 115 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 116 4XZ -0.00003 -0.00001 -0.00017 -0.00031 0.00037 117 4YZ -0.00001 0.00000 0.00004 -0.00014 0.00014 118 14 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 119 2S 0.00024 0.00027 0.04865 -0.00053 0.00000 120 2PX -0.00018 -0.00020 -0.00093 -0.00014 0.00000 121 2PY 0.00033 -0.00029 0.00000 0.00000 0.00006 122 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 123 3S -0.00185 -0.00206 -0.01346 0.00269 0.00001 124 3PX 0.00054 0.00061 0.00021 -0.00125 0.00000 125 3PY -0.00088 0.00079 0.00000 0.00000 0.00003 126 3PZ 0.00007 0.00008 0.00041 -0.00115 0.00000 127 4XX 0.00010 0.00011 -0.00874 0.00017 0.00000 128 4YY 0.00025 0.00028 -0.00875 0.00004 0.00000 129 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 130 4XY -0.00014 0.00013 0.00000 0.00000 0.00004 131 4XZ 0.00004 0.00004 0.00006 0.00017 0.00000 132 4YZ -0.00004 0.00004 0.00000 0.00000 0.00006 133 15 H 1S 0.00009 0.00010 -0.00010 -0.00021 0.00000 134 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 135 16 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 136 2S 0.00009 0.00010 0.00248 0.00023 0.00000 137 17 O 1S -0.05466 0.99120 -0.00006 -0.00003 -0.00013 138 2S -0.00134 0.02572 0.00005 0.00011 -0.00031 139 2PX 0.00002 -0.00012 -0.00010 0.00010 0.00007 140 2PY -0.00007 0.00087 0.00000 0.00004 -0.00003 141 2PZ 0.00002 -0.00031 -0.00005 0.00003 0.00003 142 3S -0.00099 0.01312 0.00094 -0.00009 0.00324 143 3PX 0.00008 -0.00030 0.00058 -0.00043 -0.00052 144 3PY 0.00007 0.00039 -0.00045 -0.00072 0.00023 145 3PZ 0.00010 -0.00020 0.00039 0.00015 -0.00001 146 4XX 0.00046 -0.00821 -0.00014 -0.00015 -0.00034 147 4YY 0.00042 -0.00828 -0.00049 -0.00001 -0.00036 148 4ZZ 0.00050 -0.00819 0.00005 -0.00005 -0.00033 149 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 -0.00037 151 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 152 18 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 153 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 154 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 157 3S -0.00094 0.00019 0.00003 0.00021 0.00052 158 3PX -0.00045 0.00014 0.00022 0.00031 -0.00031 159 3PY 0.00007 -0.00015 -0.00017 0.00004 -0.00019 160 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00052 161 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 162 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 163 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 164 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 165 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 166 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 167 19 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 168 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 169 20 H 1S 0.00007 -0.00002 -0.00002 -0.00003 0.00004 170 2S -0.00002 0.00001 0.00007 -0.00036 0.00027 171 21 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 172 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 173 2PX -0.00002 0.00001 -0.00004 -0.00013 -0.00014 174 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 175 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 176 3S 0.00030 -0.00091 0.00003 0.00021 -0.00051 177 3PX 0.00019 -0.00043 0.00022 0.00030 0.00031 178 3PY 0.00016 -0.00005 0.00017 -0.00004 -0.00019 179 3PZ 0.00002 -0.00017 0.00006 -0.00028 -0.00052 180 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 181 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 182 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 183 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 184 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 185 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 186 22 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 187 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 189 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00175 -0.00231 0.01382 0.01253 0.71309 2 2S -0.00017 0.00012 0.00041 0.00031 0.03547 3 2PX 0.00008 -0.00004 0.00012 0.00007 0.00014 4 2PY 0.00005 0.00007 -0.00012 -0.00008 0.00010 5 2PZ 0.00013 -0.00012 -0.00002 0.00014 -0.00024 6 3S 0.00111 -0.00153 0.00956 0.00248 -0.00810 7 3PX -0.00018 0.00022 -0.00203 -0.00029 -0.00011 8 3PY 0.00018 -0.00036 -0.00023 0.00051 -0.00062 9 3PZ -0.00068 0.00120 -0.00515 -0.00106 0.00113 10 4XX -0.00012 0.00009 -0.00015 -0.00019 -0.00681 11 4YY -0.00006 0.00011 -0.00026 -0.00018 -0.00684 12 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00669 13 4XY 0.00003 -0.00005 0.00005 0.00002 0.00002 14 4XZ 0.00004 -0.00002 -0.00002 -0.00003 0.00011 15 4YZ -0.00004 -0.00002 0.00011 0.00015 0.00000 16 2 C 1S 0.10808 -0.13577 0.73188 0.64833 -0.01394 17 2S 0.00527 -0.00684 0.03809 0.03243 -0.00089 18 2PX 0.00010 0.00003 0.00015 0.00003 0.00002 19 2PY 0.00007 0.00006 -0.00053 -0.00009 0.00007 20 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 21 3S 0.00065 -0.00023 -0.02370 -0.01136 0.00255 22 3PX -0.00122 0.00124 0.00033 0.00001 0.00029 23 3PY -0.00041 0.00037 0.00693 0.00074 -0.00056 24 3PZ -0.00134 0.00136 -0.00021 0.00033 0.00132 25 4XX -0.00120 0.00137 -0.00629 -0.00599 0.00008 26 4YY -0.00102 0.00128 -0.00610 -0.00576 0.00013 27 4ZZ -0.00117 0.00131 -0.00617 -0.00579 -0.00005 28 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 29 4XZ -0.00006 0.00009 0.00002 0.00013 -0.00003 30 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 31 3 C 1S 0.10269 0.14168 -0.64225 0.73689 -0.01349 32 2S 0.00500 0.00713 -0.03359 0.03705 -0.00087 33 2PX 0.00010 -0.00002 -0.00014 0.00005 0.00002 34 2PY -0.00007 0.00006 -0.00051 0.00016 -0.00007 35 2PZ 0.00007 -0.00009 0.00020 -0.00012 -0.00022 36 3S 0.00059 0.00024 0.02204 -0.01431 0.00242 37 3PX -0.00115 -0.00130 -0.00034 0.00006 0.00029 38 3PY 0.00038 0.00039 0.00678 -0.00163 0.00052 39 3PZ -0.00128 -0.00142 0.00024 0.00030 0.00128 40 4XX -0.00115 -0.00144 0.00546 -0.00674 0.00007 41 4YY -0.00097 -0.00134 0.00531 -0.00649 0.00013 42 4ZZ -0.00112 -0.00137 0.00537 -0.00653 -0.00004 43 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 44 4XZ -0.00006 -0.00010 0.00000 0.00013 -0.00003 45 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 46 4 C 1S 0.00166 0.00240 -0.01208 0.01419 0.69031 47 2S -0.00016 -0.00013 -0.00036 0.00036 0.03432 48 2PX 0.00008 0.00004 -0.00011 0.00009 0.00014 49 2PY -0.00005 0.00007 -0.00011 0.00010 -0.00011 50 2PZ 0.00012 0.00012 0.00004 0.00013 -0.00023 51 3S 0.00105 0.00158 -0.00916 0.00368 -0.00755 52 3PX -0.00017 -0.00023 0.00197 -0.00055 -0.00012 53 3PY -0.00017 -0.00037 -0.00028 -0.00047 0.00073 54 3PZ -0.00063 -0.00123 0.00497 -0.00171 0.00103 55 4XX -0.00012 -0.00010 0.00013 -0.00021 -0.00660 56 4YY -0.00005 -0.00011 0.00023 -0.00021 -0.00665 57 4ZZ -0.00008 -0.00007 0.00017 -0.00024 -0.00648 58 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 59 4XZ 0.00004 0.00002 0.00002 -0.00003 0.00010 60 4YZ 0.00004 -0.00001 0.00009 -0.00017 -0.00001 61 5 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 62 2S 0.00027 -0.00028 0.00098 0.00017 0.00138 63 6 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 64 2S 0.00026 0.00029 -0.00095 0.00030 0.00135 65 7 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 66 2S -0.00010 0.00019 -0.00136 -0.00047 -0.00028 67 2PX 0.00012 -0.00009 0.00016 0.00008 0.00007 68 2PY -0.00004 0.00005 -0.00008 0.00005 0.00017 69 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00021 70 3S 0.00045 -0.00067 0.00989 0.00182 0.00083 71 3PX -0.00072 0.00174 -0.00020 -0.00035 0.00035 72 3PY 0.00017 -0.00022 -0.00196 0.00073 -0.00046 73 3PZ -0.00046 0.00127 0.00401 0.00056 0.00101 74 4XX -0.00010 0.00011 -0.00002 0.00000 -0.00015 75 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 76 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 77 4XY -0.00004 -0.00003 0.00004 -0.00006 0.00004 78 4XZ -0.00006 0.00006 0.00000 -0.00006 0.00006 79 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 80 8 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00008 81 2S -0.00059 0.00083 0.00056 -0.00026 0.00051 82 9 C 1S 0.00001 -0.00002 0.00019 -0.00012 0.00001 83 2S -0.00010 -0.00020 0.00129 -0.00064 -0.00026 84 2PX 0.00011 0.00009 -0.00015 0.00009 0.00007 85 2PY 0.00003 0.00006 -0.00009 -0.00004 -0.00017 86 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 87 3S 0.00044 0.00069 -0.00958 0.00308 0.00069 88 3PX -0.00064 -0.00177 0.00016 -0.00037 0.00031 89 3PY -0.00015 -0.00023 -0.00204 -0.00048 0.00040 90 3PZ -0.00039 -0.00129 -0.00391 0.00107 0.00093 91 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 92 4YY -0.00007 -0.00013 0.00024 -0.00016 -0.00014 93 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00015 94 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 95 4XZ -0.00006 -0.00007 0.00000 -0.00006 0.00005 96 4YZ 0.00005 0.00005 -0.00002 -0.00008 -0.00006 97 10 H 1S -0.00005 -0.00025 0.00013 -0.00013 0.00007 98 2S -0.00055 -0.00086 -0.00059 -0.00018 0.00047 99 11 H 1S -0.00011 -0.00008 0.00016 -0.00010 -0.00003 100 2S 0.00041 0.00026 -0.00015 0.00167 0.00004 101 12 H 1S -0.00011 0.00008 -0.00018 -0.00008 -0.00003 102 2S 0.00042 -0.00024 0.00037 0.00164 0.00004 103 13 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 104 2S -0.00013 0.00022 0.00057 0.00023 0.00025 105 2PX 0.00001 -0.00001 -0.00006 -0.00002 0.00003 106 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 107 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 108 3S 0.00067 -0.00136 -0.00372 -0.00125 -0.00146 109 3PX -0.00022 0.00035 0.00151 0.00037 0.00018 110 3PY -0.00011 0.00014 0.00053 0.00015 0.00053 111 3PZ -0.00013 0.00028 0.00049 0.00029 0.00011 112 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 113 4YY -0.00008 0.00014 0.00032 0.00011 0.00000 114 4ZZ -0.00007 0.00012 0.00036 0.00018 0.00014 115 4XY 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 116 4XZ 0.00003 -0.00003 -0.00005 -0.00002 -0.00003 117 4YZ 0.00003 -0.00003 -0.00002 0.00001 0.00000 118 14 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 119 2S -0.00007 0.00000 0.00000 0.00007 0.00000 120 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 121 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 122 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 123 3S 0.00025 0.00001 -0.00001 -0.00014 0.00050 124 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 125 3PY 0.00000 -0.00010 -0.00034 0.00002 0.00000 126 3PZ -0.00023 -0.00001 -0.00003 -0.00046 0.00033 127 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 128 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 129 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 130 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 132 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 134 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 135 16 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 136 2S 0.00010 0.00000 0.00002 0.00027 -0.00018 137 17 O 1S -0.00003 -0.00005 -0.00010 0.00006 0.00004 138 2S -0.00012 -0.00022 -0.00053 0.00030 0.00024 139 2PX 0.00001 0.00002 0.00006 -0.00002 0.00003 140 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 141 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 142 3S 0.00060 0.00139 0.00353 -0.00172 -0.00142 143 3PX -0.00020 -0.00036 -0.00145 0.00056 0.00017 144 3PY 0.00010 0.00014 0.00051 -0.00021 -0.00052 145 3PZ -0.00012 -0.00028 -0.00045 0.00035 0.00010 146 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00010 147 4YY -0.00007 -0.00015 -0.00031 0.00015 0.00000 148 4ZZ -0.00006 -0.00012 -0.00033 0.00022 0.00014 149 4XY -0.00004 -0.00004 -0.00008 0.00002 0.00003 150 4XZ 0.00003 0.00003 0.00004 -0.00003 -0.00003 151 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 152 18 C 1S 0.71033 -0.67192 -0.14490 -0.09600 0.00025 153 2S 0.03564 -0.03437 -0.00801 -0.00499 -0.00018 154 2PX 0.00009 -0.00014 0.00013 -0.00007 0.00002 155 2PY 0.00002 0.00006 -0.00008 0.00000 0.00004 156 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 157 3S -0.01023 0.01776 0.01315 0.00373 0.00052 158 3PX -0.00051 0.00110 0.00258 0.00090 0.00003 159 3PY -0.00098 -0.00256 -0.00154 0.00068 0.00004 160 3PZ -0.00033 0.00046 0.00319 0.00079 0.00042 161 4XX -0.00645 0.00583 0.00116 0.00073 -0.00004 162 4YY -0.00675 0.00575 0.00108 0.00079 -0.00006 163 4ZZ -0.00645 0.00585 0.00107 0.00068 -0.00004 164 4XY -0.00006 -0.00001 -0.00015 -0.00011 0.00001 165 4XZ -0.00008 0.00009 -0.00005 -0.00007 0.00006 166 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 167 19 H 1S -0.00011 -0.00015 -0.00042 -0.00008 -0.00005 168 2S 0.00186 -0.00181 -0.00031 -0.00015 -0.00016 169 20 H 1S -0.00008 -0.00026 -0.00026 -0.00005 0.00001 170 2S 0.00198 -0.00206 -0.00018 -0.00030 0.00024 171 21 C 1S 0.67752 0.70462 0.13247 -0.11484 0.00025 172 2S 0.03396 0.03601 0.00736 -0.00603 -0.00017 173 2PX 0.00008 0.00015 -0.00013 -0.00005 0.00002 174 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 175 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 176 3S -0.00936 -0.01822 -0.01258 0.00542 0.00051 177 3PX -0.00045 -0.00112 -0.00245 0.00123 0.00003 178 3PY 0.00110 -0.00252 -0.00162 -0.00047 -0.00004 179 3PZ -0.00030 -0.00047 -0.00305 0.00119 0.00041 180 4XX -0.00616 -0.00613 -0.00107 0.00088 -0.00004 181 4YY -0.00647 -0.00606 -0.00098 0.00093 -0.00005 182 4ZZ -0.00616 -0.00615 -0.00098 0.00083 -0.00004 183 4XY 0.00006 -0.00001 -0.00014 0.00013 -0.00001 184 4XZ -0.00008 -0.00010 0.00004 -0.00007 0.00006 185 4YZ 0.00004 0.00000 -0.00013 0.00012 -0.00001 186 22 H 1S -0.00010 0.00026 0.00025 -0.00008 0.00001 187 2S 0.00188 0.00215 0.00014 -0.00032 0.00023 188 23 H 1S -0.00012 0.00014 0.00040 -0.00013 -0.00005 189 2S 0.00177 0.00189 0.00029 -0.00019 -0.00015 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.69060 -0.00162 0.00106 -0.09184 0.02766 2 2S -0.03506 0.00206 -0.00129 0.17564 -0.05303 3 2PX -0.00008 0.00094 -0.00080 -0.01144 0.00581 4 2PY 0.00029 -0.00019 -0.00087 -0.02831 0.01094 5 2PZ 0.00030 -0.00123 0.00064 -0.05055 0.00537 6 3S 0.01681 0.00145 0.00885 0.10904 -0.03560 7 3PX -0.00026 0.00114 -0.00281 0.00083 0.00033 8 3PY -0.00340 -0.00003 0.00000 -0.00133 0.00318 9 3PZ -0.00279 0.00032 -0.00615 -0.00076 0.00016 10 4XX 0.00634 0.00009 -0.00023 -0.00844 0.00268 11 4YY 0.00596 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ 0.00620 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 14 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 15 4YZ 0.00013 -0.00005 0.00009 -0.00012 -0.00017 16 2 C 1S 0.01316 -0.00220 0.00283 -0.09083 0.01510 17 2S 0.00063 0.00217 -0.00018 0.16945 -0.02983 18 2PX -0.00005 0.00174 -0.00173 -0.01461 0.01408 19 2PY -0.00005 -0.00066 -0.00046 -0.04658 0.00964 20 2PZ 0.00009 -0.00015 0.00041 0.01670 -0.01499 21 3S -0.00369 0.00811 -0.02414 0.13001 -0.01719 22 3PX -0.00001 0.00079 -0.00466 -0.00258 0.00144 23 3PY 0.00114 -0.00311 0.01141 -0.01294 -0.00028 24 3PZ -0.00111 -0.00202 -0.00118 -0.00367 -0.00732 25 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 26 4YY -0.00001 -0.00037 0.00083 0.00085 -0.00037 27 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 28 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 29 4XZ 0.00005 0.00003 -0.00010 0.00570 -0.00205 30 4YZ -0.00007 0.00001 0.00014 -0.00227 0.00148 31 3 C 1S -0.01359 -0.00220 -0.00285 -0.09083 0.01505 32 2S -0.00065 0.00218 0.00020 0.16945 -0.02974 33 2PX 0.00005 0.00174 0.00175 -0.01467 0.01410 34 2PY -0.00005 0.00066 -0.00046 0.04658 -0.00964 35 2PZ -0.00010 -0.00015 -0.00041 0.01666 -0.01499 36 3S 0.00376 0.00808 0.02418 0.13004 -0.01713 37 3PX 0.00002 0.00078 0.00466 -0.00260 0.00142 38 3PY 0.00116 0.00310 0.01141 0.01294 0.00027 39 3PZ 0.00115 -0.00203 0.00116 -0.00368 -0.00733 40 4XX 0.00013 0.00013 0.00001 -0.00594 0.00188 41 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 42 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 43 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 44 4XZ -0.00006 0.00003 0.00009 0.00570 -0.00205 45 4YZ -0.00007 -0.00001 0.00014 0.00228 -0.00148 46 4 C 1S 0.71338 -0.00162 -0.00106 -0.09183 0.02764 47 2S 0.03619 0.00205 0.00130 0.17564 -0.05299 48 2PX 0.00008 0.00094 0.00080 -0.01147 0.00582 49 2PY 0.00029 0.00019 -0.00087 0.02825 -0.01095 50 2PZ -0.00031 -0.00123 -0.00064 -0.05058 0.00536 51 3S -0.01706 0.00149 -0.00885 0.10902 -0.03558 52 3PX 0.00026 0.00115 0.00281 0.00083 0.00033 53 3PY -0.00337 0.00004 0.00001 0.00133 -0.00319 54 3PZ 0.00283 0.00031 0.00615 -0.00075 0.00016 55 4XX -0.00656 0.00009 0.00023 -0.00844 0.00268 56 4YY -0.00618 -0.00009 -0.00037 0.00290 -0.00093 57 4ZZ -0.00642 -0.00015 -0.00023 0.00103 0.00080 58 4XY -0.00004 0.00003 0.00002 -0.00047 0.00030 59 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 60 4YZ 0.00013 0.00005 0.00009 0.00012 0.00017 61 5 H 1S 0.00022 0.00030 -0.00023 0.03509 -0.01343 62 2S -0.00079 0.00016 0.00072 0.00135 -0.00329 63 6 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 64 2S 0.00083 0.00016 -0.00072 0.00135 -0.00330 65 7 C 1S 0.00004 -0.05692 0.04426 -0.02681 -0.12478 66 2S 0.00045 0.10589 -0.08751 0.05410 0.25052 67 2PX -0.00003 0.06061 -0.06088 -0.01601 0.01407 68 2PY 0.00003 -0.00986 -0.04422 -0.01434 -0.07146 69 2PZ 0.00021 0.04385 -0.04507 0.00182 -0.00953 70 3S -0.00394 0.03633 0.01201 0.03268 0.17747 71 3PX -0.00117 -0.00349 0.02172 -0.00392 -0.00559 72 3PY 0.00189 0.00076 -0.01849 -0.00248 -0.00956 73 3PZ -0.00244 -0.00646 0.03019 -0.00114 -0.00915 74 4XX 0.00009 0.00423 -0.00653 -0.00158 -0.01042 75 4YY 0.00008 -0.00144 0.00863 0.00141 0.00621 76 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 77 4XY -0.00005 0.00188 -0.00594 -0.00004 -0.00009 78 4XZ -0.00010 0.01134 -0.01153 -0.00049 0.00503 79 4YZ 0.00004 0.00107 -0.00373 -0.00095 -0.00227 80 8 H 1S -0.00013 0.01241 -0.01388 0.01617 0.06954 81 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 82 9 C 1S -0.00004 -0.05687 -0.04434 -0.02681 -0.12475 83 2S -0.00045 0.10580 0.08767 0.05410 0.25043 84 2PX 0.00004 0.06055 0.06097 -0.01602 0.01406 85 2PY 0.00002 0.00992 -0.04419 0.01435 0.07150 86 2PZ -0.00022 0.04377 0.04511 0.00181 -0.00962 87 3S 0.00397 0.03633 -0.01196 0.03271 0.17748 88 3PX 0.00119 -0.00347 -0.02172 -0.00391 -0.00557 89 3PY 0.00191 -0.00075 -0.01849 0.00249 0.00959 90 3PZ 0.00247 -0.00643 -0.03018 -0.00112 -0.00912 91 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 92 4YY -0.00009 -0.00143 -0.00863 0.00141 0.00622 93 4ZZ -0.00014 -0.00126 0.00162 -0.00085 -0.00708 94 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 95 4XZ 0.00010 0.01132 0.01155 -0.00050 0.00502 96 4YZ 0.00003 -0.00107 -0.00372 0.00095 0.00227 97 10 H 1S 0.00014 0.01240 0.01390 0.01617 0.06953 98 2S 0.00108 -0.00543 -0.01044 0.00405 0.01114 99 11 H 1S 0.00000 0.00049 0.00093 0.03695 -0.00500 100 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 -0.00092 0.03694 -0.00503 102 2S -0.00002 0.00151 -0.00347 0.00571 -0.00021 103 13 O 1S -0.00001 -0.13079 0.15217 0.00874 0.01666 104 2S -0.00010 0.28313 -0.33372 -0.02044 -0.03952 105 2PX -0.00005 -0.01174 0.01914 -0.02294 -0.13347 106 2PY -0.00003 -0.08703 0.06060 0.00894 0.03454 107 2PZ 0.00005 -0.02446 0.03103 -0.00871 -0.08501 108 3S 0.00132 0.28656 -0.35972 -0.02059 -0.04322 109 3PX -0.00044 -0.00341 0.01862 -0.01059 -0.06057 110 3PY -0.00021 -0.05254 0.03650 0.00388 0.01468 111 3PZ -0.00039 -0.01121 0.02086 -0.00436 -0.03989 112 4XX 0.00008 -0.00064 -0.00054 0.00086 0.00155 113 4YY 0.00001 0.00724 0.00071 -0.00121 -0.00572 114 4ZZ 0.00001 -0.00547 0.00450 0.00057 0.00332 115 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 116 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 117 4YZ 0.00004 0.00203 -0.00255 0.00086 0.00752 118 14 C 1S 0.00000 -0.08378 -0.00003 0.01970 0.11339 119 2S 0.00000 0.16131 0.00006 -0.04075 -0.23762 120 2PX 0.00000 -0.07989 -0.00001 0.00552 -0.00194 121 2PY -0.00001 0.00009 -0.12924 0.00000 -0.00006 122 2PZ 0.00000 -0.03332 0.00001 0.00182 -0.01807 123 3S 0.00001 0.02817 0.00000 -0.02453 -0.16899 124 3PX -0.00001 0.01394 0.00001 -0.00166 -0.01304 125 3PY 0.00014 0.00000 -0.00704 0.00000 -0.00001 126 3PZ 0.00001 0.00248 0.00001 0.00090 -0.00530 127 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 128 4YY 0.00000 0.00729 0.00001 -0.00134 -0.00340 129 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 130 4XY -0.00001 -0.00002 0.02357 0.00000 0.00001 131 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 132 4YZ 0.00003 -0.00001 0.00928 0.00000 0.00000 133 15 H 1S 0.00000 0.02520 0.00001 -0.00996 -0.06750 134 2S 0.00001 -0.00134 0.00000 -0.00091 -0.01200 135 16 H 1S 0.00000 0.02480 0.00002 -0.01054 -0.07837 136 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 137 17 O 1S 0.00001 -0.13061 -0.15232 0.00875 0.01668 138 2S 0.00011 0.28272 0.33406 -0.02047 -0.03954 139 2PX 0.00005 -0.01176 -0.01920 -0.02293 -0.13333 140 2PY -0.00003 0.08692 0.06069 -0.00895 -0.03455 141 2PZ -0.00005 -0.02444 -0.03107 -0.00870 -0.08490 142 3S -0.00138 0.28616 0.36011 -0.02065 -0.04330 143 3PX 0.00045 -0.00341 -0.01865 -0.01058 -0.06050 144 3PY -0.00023 0.05249 0.03657 -0.00389 -0.01470 145 3PZ 0.00039 -0.01120 -0.02088 -0.00435 -0.03984 146 4XX -0.00007 -0.00064 0.00054 0.00087 0.00156 147 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 148 4ZZ 0.00000 -0.00547 -0.00451 0.00058 0.00332 149 4XY 0.00003 0.00206 -0.00030 -0.00232 -0.01287 150 4XZ -0.00001 0.00669 0.00751 0.00055 0.00489 151 4YZ 0.00004 -0.00203 -0.00255 -0.00086 -0.00751 152 18 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 153 2S 0.00018 0.00221 -0.00291 0.15995 -0.03377 154 2PX 0.00002 0.00109 -0.00093 0.02348 0.00350 155 2PY 0.00003 -0.00046 -0.00039 -0.01946 0.00477 156 2PZ 0.00008 0.00003 0.00028 0.02745 -0.00890 157 3S -0.00037 -0.00406 0.01572 0.11480 -0.03571 158 3PX 0.00003 -0.00391 0.00929 0.00065 -0.00035 159 3PY 0.00019 0.00020 -0.00659 -0.00432 -0.00036 160 3PZ -0.00036 -0.00046 0.00062 0.00303 -0.00252 161 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 162 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 163 4ZZ 0.00003 0.00026 -0.00025 -0.00009 0.00003 164 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 165 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 166 4YZ 0.00005 0.00007 -0.00013 0.00008 0.00002 167 19 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 168 2S 0.00009 -0.00142 0.00301 0.00393 -0.00229 169 20 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 170 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 171 21 C 1S 0.00019 -0.00040 -0.00005 -0.08489 0.01845 172 2S -0.00019 0.00221 0.00292 0.15995 -0.03375 173 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 174 2PY 0.00003 0.00046 -0.00039 0.01950 -0.00480 175 2PZ -0.00008 0.00003 -0.00028 0.02741 -0.00888 176 3S 0.00039 -0.00405 -0.01573 0.11480 -0.03569 177 3PX -0.00003 -0.00389 -0.00930 0.00065 -0.00035 178 3PY 0.00019 -0.00019 -0.00660 0.00433 0.00036 179 3PZ 0.00037 -0.00046 -0.00060 0.00302 -0.00253 180 4XX -0.00004 0.00020 0.00022 -0.00109 0.00101 181 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 182 4ZZ -0.00003 0.00026 0.00026 -0.00010 0.00003 183 4XY -0.00001 0.00015 -0.00021 -0.00007 0.00015 184 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 185 4YZ 0.00005 -0.00008 -0.00013 -0.00008 -0.00002 186 22 H 1S 0.00000 0.00076 0.00135 0.03969 -0.00617 187 2S 0.00024 0.00038 0.00024 0.00578 0.00201 188 23 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 189 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 1 1 C 1S 0.10623 -0.06312 0.00400 -0.04829 -0.06565 2 2S -0.20693 0.12607 -0.00652 0.09813 0.13441 3 2PX -0.01161 -0.01283 0.00191 -0.00088 0.01184 4 2PY 0.05075 0.07619 0.00060 0.06200 0.08478 5 2PZ 0.00453 -0.05691 -0.00505 -0.01328 -0.01746 6 3S -0.14960 0.07288 -0.00991 0.07453 0.09844 7 3PX -0.00588 0.00392 0.00028 0.00547 0.00890 8 3PY 0.00539 0.02420 0.00029 0.01614 0.03218 9 3PZ -0.00676 0.00812 0.00101 0.01104 0.01448 10 4XX 0.00960 -0.00422 0.00026 -0.00309 -0.00408 11 4YY -0.00498 -0.00623 0.00001 -0.00451 -0.00599 12 4ZZ 0.00307 0.00540 0.00065 0.00166 0.00266 13 4XY -0.00111 -0.00055 -0.00029 0.00065 0.00209 14 4XZ -0.00307 0.00450 -0.00056 0.00306 0.00270 15 4YZ -0.00148 -0.00490 0.00012 -0.00013 -0.00034 16 2 C 1S 0.01108 -0.12384 -0.00143 -0.02141 -0.01666 17 2S -0.02082 0.24001 0.00196 0.04445 0.03371 18 2PX -0.05210 -0.01853 0.00995 0.01740 0.08370 19 2PY 0.01243 -0.00644 -0.00240 -0.00621 -0.00163 20 2PZ -0.09375 0.01782 -0.00585 0.08365 0.12429 21 3S -0.02234 0.20502 0.00933 0.04142 0.03932 22 3PX -0.00830 -0.00453 0.00047 0.00298 0.02182 23 3PY 0.00892 -0.00114 -0.00470 0.00032 -0.00142 24 3PZ -0.01619 -0.00331 -0.00342 0.02813 0.02694 25 4XX 0.00488 -0.00730 -0.00114 -0.00467 -0.00497 26 4YY -0.00067 -0.00066 0.00007 0.00061 0.00076 27 4ZZ -0.00141 -0.00083 -0.00008 0.00134 0.00141 28 4XY 0.00413 0.00285 -0.00111 -0.00090 -0.00274 29 4XZ 0.00257 0.00642 -0.00095 0.00057 -0.00398 30 4YZ 0.00795 -0.00210 0.00051 -0.00333 -0.00518 31 3 C 1S 0.01113 0.12383 -0.00142 0.02133 0.01672 32 2S -0.02093 -0.24000 0.00193 -0.04429 -0.03382 33 2PX -0.05209 0.01859 0.00998 -0.01738 -0.08375 34 2PY -0.01257 -0.00644 0.00241 -0.00638 -0.00177 35 2PZ -0.09371 -0.01780 -0.00586 -0.08365 -0.12423 36 3S -0.02242 -0.20502 0.00936 -0.04128 -0.03942 37 3PX -0.00829 0.00454 0.00047 -0.00298 -0.02183 38 3PY -0.00894 -0.00113 0.00472 0.00026 -0.00145 39 3PZ -0.01617 0.00332 -0.00343 -0.02815 -0.02692 40 4XX 0.00489 0.00729 -0.00114 0.00467 0.00498 41 4YY -0.00069 0.00066 0.00007 -0.00062 -0.00077 42 4ZZ -0.00140 0.00084 -0.00008 -0.00135 -0.00141 43 4XY -0.00412 0.00285 0.00111 -0.00090 -0.00273 44 4XZ 0.00258 -0.00642 -0.00095 -0.00057 0.00399 45 4YZ -0.00795 -0.00210 -0.00051 -0.00333 -0.00518 46 4 C 1S 0.10625 0.06307 0.00400 0.04835 0.06564 47 2S -0.20697 -0.12598 -0.00653 -0.09824 -0.13438 48 2PX -0.01156 0.01277 0.00192 0.00078 -0.01194 49 2PY -0.05073 0.07627 -0.00059 0.06189 0.08482 50 2PZ 0.00461 0.05684 -0.00505 0.01315 0.01741 51 3S -0.14964 -0.07281 -0.00995 -0.07461 -0.09842 52 3PX -0.00587 -0.00394 0.00029 -0.00550 -0.00894 53 3PY -0.00540 0.02419 -0.00029 0.01609 0.03217 54 3PZ -0.00675 -0.00814 0.00103 -0.01108 -0.01451 55 4XX 0.00960 0.00421 0.00026 0.00309 0.00408 56 4YY -0.00497 0.00622 0.00001 0.00451 0.00600 57 4ZZ 0.00307 -0.00539 0.00065 -0.00166 -0.00266 58 4XY 0.00113 -0.00056 0.00029 0.00065 0.00208 59 4XZ -0.00307 -0.00449 -0.00056 -0.00306 -0.00270 60 4YZ 0.00149 -0.00492 -0.00012 -0.00014 -0.00036 61 5 H 1S -0.06028 0.03700 -0.00390 0.04612 0.06534 62 2S -0.01165 0.00209 -0.00250 0.01538 0.02003 63 6 H 1S -0.06029 -0.03697 -0.00391 -0.04617 -0.06532 64 2S -0.01166 -0.00208 -0.00250 -0.01540 -0.02003 65 7 C 1S 0.00174 -0.01293 -0.06738 0.08899 -0.04429 66 2S -0.00364 0.02435 0.13614 -0.18391 0.08983 67 2PX -0.00413 -0.01290 -0.08228 -0.01906 0.01217 68 2PY 0.00113 0.01631 -0.14885 -0.12297 0.06072 69 2PZ -0.00958 0.00038 -0.09430 0.01961 0.00106 70 3S -0.00388 0.03257 0.12076 -0.17273 0.10046 71 3PX -0.00273 -0.00415 -0.02112 0.01073 0.00594 72 3PY -0.00055 -0.00232 -0.02744 -0.02810 0.01108 73 3PZ -0.00227 0.00541 -0.02661 0.01791 0.00355 74 4XX 0.00085 -0.00051 -0.01165 0.00360 -0.00221 75 4YY -0.00005 -0.00106 0.00676 0.00673 -0.00334 76 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 0.00093 77 4XY -0.00031 -0.00114 -0.00835 -0.00292 0.00201 78 4XZ 0.00024 -0.00031 -0.00654 -0.00770 0.00376 79 4YZ -0.00009 -0.00037 -0.00739 0.00401 -0.00077 80 8 H 1S 0.00349 0.01588 0.05601 -0.11180 0.04873 81 2S 0.00438 0.00905 0.01644 -0.04744 0.01812 82 9 C 1S 0.00174 0.01290 -0.06750 -0.08896 0.04425 83 2S -0.00364 -0.02428 0.13638 0.18384 -0.08974 84 2PX -0.00413 0.01294 -0.08222 0.01911 -0.01219 85 2PY -0.00114 0.01633 0.14865 -0.12307 0.06080 86 2PZ -0.00958 -0.00040 -0.09436 -0.01952 -0.00116 87 3S -0.00390 -0.03254 0.12099 0.17269 -0.10039 88 3PX -0.00272 0.00415 -0.02112 -0.01072 -0.00594 89 3PY 0.00054 -0.00231 0.02741 -0.02813 0.01109 90 3PZ -0.00227 -0.00542 -0.02662 -0.01788 -0.00358 91 4XX 0.00086 0.00050 -0.01166 -0.00358 0.00220 92 4YY -0.00005 0.00106 0.00675 -0.00673 0.00334 93 4ZZ -0.00072 0.00001 -0.00618 0.00038 -0.00093 94 4XY 0.00031 -0.00114 0.00834 -0.00292 0.00201 95 4XZ 0.00024 0.00031 -0.00653 0.00770 -0.00377 96 4YZ 0.00009 -0.00037 0.00738 0.00401 -0.00077 97 10 H 1S 0.00349 -0.01586 0.05614 0.11176 -0.04868 98 2S 0.00438 -0.00904 0.01649 0.04742 -0.01810 99 11 H 1S -0.00370 -0.07761 0.00069 -0.01211 -0.01486 100 2S -0.00328 -0.01834 -0.00131 -0.00150 -0.00674 101 12 H 1S -0.00366 0.07762 0.00070 0.01221 0.01479 102 2S -0.00327 0.01835 -0.00130 0.00154 0.00671 103 13 O 1S -0.00040 0.00740 0.06975 -0.02378 0.01372 104 2S 0.00086 -0.01624 -0.16282 0.05619 -0.03035 105 2PX 0.01219 -0.01780 0.10134 0.18340 -0.10576 106 2PY -0.00340 0.00707 -0.08535 -0.05088 0.02911 107 2PZ 0.00148 -0.00517 0.04063 0.12356 -0.06102 108 3S 0.00176 -0.02374 -0.21434 0.06903 -0.04978 109 3PX 0.00513 -0.00622 0.04077 0.08587 -0.04657 110 3PY -0.00171 0.00426 -0.04648 -0.02029 0.01392 111 3PZ -0.00044 -0.00188 0.01502 0.06028 -0.02587 112 4XX -0.00036 0.00108 0.00066 -0.00274 0.00225 113 4YY 0.00037 -0.00002 0.00964 0.00355 -0.00122 114 4ZZ -0.00016 0.00088 -0.00013 -0.00464 0.00289 115 4XY -0.00100 0.00056 -0.00459 -0.00760 0.00410 116 4XZ 0.00018 0.00028 0.00005 -0.00575 0.00240 117 4YZ -0.00007 0.00012 0.00057 -0.00444 0.00203 118 14 C 1S -0.00900 0.00002 -0.12549 0.00009 -0.00005 119 2S 0.01867 -0.00005 0.26473 -0.00018 0.00011 120 2PX 0.00190 0.00000 0.08970 -0.00014 0.00009 121 2PY 0.00000 -0.02033 0.00013 0.19131 -0.10743 122 2PZ -0.00114 0.00000 0.02935 -0.00006 0.00002 123 3S 0.01547 -0.00003 0.24902 -0.00019 0.00012 124 3PX 0.00179 0.00000 0.03687 -0.00004 0.00003 125 3PY 0.00000 -0.00352 0.00004 0.05012 -0.02906 126 3PZ -0.00125 0.00000 0.00547 -0.00001 0.00000 127 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 128 4YY 0.00018 0.00000 -0.01318 0.00001 -0.00001 129 4ZZ -0.00018 0.00000 0.00618 -0.00001 0.00001 130 4XY 0.00000 0.00231 -0.00001 -0.01687 0.00931 131 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 132 4YZ 0.00000 0.00098 0.00000 -0.00348 0.00232 133 15 H 1S 0.00636 -0.00001 0.11736 -0.00009 0.00007 134 2S 0.00074 0.00000 0.03372 -0.00004 0.00002 135 16 H 1S 0.00563 -0.00002 0.11788 -0.00011 0.00006 136 2S 0.00069 0.00000 0.03918 -0.00005 0.00002 137 17 O 1S -0.00040 -0.00740 0.06978 0.02372 -0.01368 138 2S 0.00086 0.01625 -0.16288 -0.05604 0.03024 139 2PX 0.01218 0.01775 0.10104 -0.18347 0.10582 140 2PY 0.00340 0.00706 0.08528 -0.05101 0.02919 141 2PZ 0.00148 0.00512 0.04042 -0.12353 0.06097 142 3S 0.00177 0.02377 -0.21442 -0.06884 0.04964 143 3PX 0.00513 0.00620 0.04065 -0.08591 0.04661 144 3PY 0.00171 0.00426 0.04645 -0.02037 0.01398 145 3PZ -0.00045 0.00185 0.01493 -0.06026 0.02585 146 4XX -0.00036 -0.00108 0.00066 0.00275 -0.00226 147 4YY 0.00037 0.00002 0.00964 -0.00356 0.00123 148 4ZZ -0.00016 -0.00088 -0.00012 0.00464 -0.00289 149 4XY 0.00100 0.00056 0.00458 -0.00761 0.00410 150 4XZ 0.00018 -0.00027 0.00006 0.00576 -0.00240 151 4YZ 0.00006 0.00011 -0.00057 -0.00443 0.00203 152 18 C 1S -0.11057 -0.06887 0.01224 0.03305 0.09313 153 2S 0.21316 0.13374 -0.02379 -0.06822 -0.18832 154 2PX -0.01339 0.02892 0.01597 0.00114 0.01618 155 2PY -0.03717 0.06706 0.00487 -0.03373 -0.09452 156 2PZ -0.01859 0.03264 -0.00232 0.01852 0.01676 157 3S 0.18642 0.10954 -0.02836 -0.05817 -0.18519 158 3PX -0.00303 0.00106 0.00733 0.00234 0.00800 159 3PY -0.00610 0.01619 -0.00043 -0.01280 -0.03925 160 3PZ -0.00680 0.00446 -0.00203 0.00839 0.01291 161 4XX -0.00239 0.00239 0.00072 -0.00101 -0.00230 162 4YY 0.00371 -0.00769 -0.00060 0.00372 0.01034 163 4ZZ -0.00301 0.00347 0.00014 -0.00022 -0.00214 164 4XY -0.00093 0.00242 0.00011 0.00031 0.00186 165 4XZ -0.00305 0.00336 0.00019 0.00215 0.00334 166 4YZ -0.00126 0.00257 0.00009 0.00180 0.00214 167 19 H 1S 0.06863 0.04509 -0.01414 -0.02861 -0.08878 168 2S 0.01636 0.00859 -0.00340 -0.01098 -0.03295 169 20 H 1S 0.07128 0.04458 -0.00440 -0.04033 -0.09042 170 2S 0.01672 0.01068 0.00245 -0.01904 -0.03190 171 21 C 1S -0.11053 0.06892 0.01227 -0.03302 -0.09316 172 2S 0.21308 -0.13384 -0.02386 0.06815 0.18838 173 2PX -0.01342 -0.02897 0.01597 -0.00109 -0.01620 174 2PY 0.03718 0.06698 -0.00484 -0.03379 -0.09449 175 2PZ -0.01866 -0.03271 -0.00232 -0.01842 -0.01662 176 3S 0.18634 -0.10962 -0.02845 0.05810 0.18525 177 3PX -0.00303 -0.00106 0.00732 -0.00233 -0.00801 178 3PY 0.00609 0.01618 0.00043 -0.01282 -0.03925 179 3PZ -0.00681 -0.00448 -0.00205 -0.00835 -0.01284 180 4XX -0.00239 -0.00240 0.00072 0.00101 0.00229 181 4YY 0.00372 0.00770 -0.00059 -0.00371 -0.01033 182 4ZZ -0.00301 -0.00347 0.00014 0.00022 0.00214 183 4XY 0.00093 0.00241 -0.00011 0.00030 0.00187 184 4XZ -0.00305 -0.00336 0.00019 -0.00214 -0.00334 185 4YZ 0.00124 0.00255 -0.00009 0.00180 0.00217 186 22 H 1S 0.07126 -0.04462 -0.00444 0.04030 0.09045 187 2S 0.01671 -0.01069 0.00243 0.01903 0.03192 188 23 H 1S 0.06859 -0.04512 -0.01417 0.02857 0.08881 189 2S 0.01635 -0.00859 -0.00341 0.01096 0.03296 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05845 0.01091 0.00231 -0.00660 0.06596 2 2S -0.11866 -0.02270 -0.00926 0.01362 -0.13624 3 2PX -0.03669 -0.02237 0.04202 0.07596 -0.03235 4 2PY 0.13432 0.00825 0.00201 0.11895 -0.07724 5 2PZ -0.11867 -0.05577 0.02886 0.16560 -0.08014 6 3S -0.10306 -0.02507 0.00655 0.02694 -0.13747 7 3PX -0.01231 -0.00564 0.02138 0.02398 -0.01681 8 3PY 0.03053 0.00050 -0.00082 0.03603 -0.02321 9 3PZ -0.03835 -0.01642 0.00096 0.05350 -0.04402 10 4XX 0.00366 0.00084 0.00057 0.00135 0.00218 11 4YY -0.00402 -0.00138 -0.00072 0.00242 0.00883 12 4ZZ 0.00656 0.00074 0.00003 0.00106 -0.00151 13 4XY -0.00205 -0.00071 -0.00017 0.00033 -0.00428 14 4XZ -0.00164 -0.00084 -0.00177 0.00235 -0.00538 15 4YZ -0.00622 -0.00037 0.00056 -0.00215 -0.01051 16 2 C 1S -0.10190 -0.01260 0.00929 -0.00853 -0.05984 17 2S 0.20612 0.02574 -0.01817 0.01988 0.12487 18 2PX 0.00488 -0.01666 0.03679 0.02432 0.01413 19 2PY 0.07417 -0.02933 0.01539 0.20215 0.11460 20 2PZ -0.00526 0.01582 -0.02808 -0.00693 -0.07700 21 3S 0.19021 0.02823 -0.02649 0.02167 0.13284 22 3PX 0.00390 -0.01202 0.01483 0.00521 0.00401 23 3PY 0.03168 -0.01516 0.01011 0.08184 0.04980 24 3PZ -0.01130 0.00517 -0.00888 0.00103 -0.04249 25 4XX -0.00825 -0.00105 0.00208 -0.00014 -0.00657 26 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 27 4ZZ -0.00814 -0.00228 0.00145 0.00172 -0.01136 28 4XY 0.00176 0.00014 -0.00179 -0.00068 0.00207 29 4XZ -0.00022 0.00117 -0.00056 0.00175 -0.00372 30 4YZ 0.00057 -0.00018 0.00157 0.00196 0.00129 31 3 C 1S -0.10191 -0.01257 0.00926 -0.00854 0.05986 32 2S 0.20614 0.02569 -0.01809 0.01990 -0.12491 33 2PX 0.00491 -0.01669 0.03681 0.02448 -0.01431 34 2PY -0.07417 0.02938 -0.01545 -0.20210 0.11459 35 2PZ -0.00518 0.01584 -0.02818 -0.00674 0.07697 36 3S 0.19025 0.02819 -0.02648 0.02167 -0.13291 37 3PX 0.00391 -0.01204 0.01483 0.00526 -0.00408 38 3PY -0.03168 0.01518 -0.01016 -0.08185 0.04978 39 3PZ -0.01126 0.00518 -0.00892 0.00111 0.04248 40 4XX -0.00824 -0.00105 0.00208 -0.00014 0.00658 41 4YY 0.00398 0.00035 0.00028 0.00246 -0.01070 42 4ZZ -0.00814 -0.00227 0.00144 0.00172 0.01135 43 4XY -0.00177 -0.00014 0.00179 0.00068 0.00209 44 4XZ -0.00022 0.00117 -0.00056 0.00176 0.00372 45 4YZ -0.00058 0.00018 -0.00157 -0.00197 0.00132 46 4 C 1S 0.05845 0.01089 0.00237 -0.00660 -0.06596 47 2S -0.11865 -0.02265 -0.00938 0.01362 0.13623 48 2PX -0.03657 -0.02235 0.04201 0.07607 0.03240 49 2PY -0.13447 -0.00835 -0.00187 -0.11871 -0.07719 50 2PZ -0.11854 -0.05575 0.02882 0.16570 0.08027 51 3S -0.10309 -0.02501 0.00649 0.02698 0.13749 52 3PX -0.01228 -0.00562 0.02136 0.02402 0.01681 53 3PY -0.03059 -0.00053 0.00088 -0.03594 -0.02316 54 3PZ -0.03831 -0.01640 0.00090 0.05352 0.04405 55 4XX 0.00366 0.00083 0.00058 0.00135 -0.00216 56 4YY -0.00401 -0.00138 -0.00071 0.00242 -0.00885 57 4ZZ 0.00655 0.00074 0.00002 0.00106 0.00153 58 4XY 0.00205 0.00071 0.00017 -0.00033 -0.00427 59 4XZ -0.00165 -0.00084 -0.00177 0.00235 0.00540 60 4YZ 0.00623 0.00036 -0.00056 0.00215 -0.01049 61 5 H 1S -0.06479 -0.03303 0.01764 0.11823 -0.12806 62 2S -0.02650 -0.02056 0.01790 0.07923 -0.07731 63 6 H 1S -0.06479 -0.03300 0.01755 0.11823 0.12809 64 2S -0.02651 -0.02055 0.01786 0.07923 0.07734 65 7 C 1S 0.00876 0.00677 -0.00868 0.00118 -0.00729 66 2S -0.01976 -0.01226 0.01789 -0.00209 0.01262 67 2PX -0.02563 0.05776 -0.10457 0.03588 -0.06164 68 2PY 0.04665 -0.21739 -0.01413 -0.03978 0.01432 69 2PZ 0.00644 0.13493 0.04032 0.00950 -0.05812 70 3S -0.00685 -0.03722 0.02135 -0.00964 0.02723 71 3PX -0.00770 0.01420 -0.04871 0.01174 -0.01898 72 3PY 0.01445 -0.06582 -0.00108 -0.01151 0.00623 73 3PZ 0.00645 0.04206 0.02314 0.00168 -0.00907 74 4XX 0.00114 0.00186 -0.01051 0.00125 -0.00207 75 4YY -0.00084 -0.00060 0.00177 0.00001 0.00144 76 4ZZ 0.00139 -0.00465 0.00662 -0.00177 0.00026 77 4XY 0.00099 -0.00713 0.00139 -0.00408 -0.00666 78 4XZ -0.00104 0.00106 0.00002 0.00121 -0.00357 79 4YZ 0.00077 -0.00165 -0.00161 0.00002 -0.00634 80 8 H 1S 0.00740 -0.12870 0.00786 -0.01868 0.05137 81 2S 0.00513 -0.08381 0.00859 -0.00894 0.04026 82 9 C 1S 0.00885 0.00678 -0.00869 0.00120 0.00725 83 2S -0.01995 -0.01228 0.01790 -0.00212 -0.01252 84 2PX -0.02568 0.05774 -0.10457 0.03586 0.06155 85 2PY -0.04652 0.21743 0.01417 0.03979 0.01433 86 2PZ 0.00652 0.13477 0.04027 0.00948 0.05782 87 3S -0.00701 -0.03717 0.02146 -0.00966 -0.02713 88 3PX -0.00770 0.01422 -0.04868 0.01173 0.01897 89 3PY -0.01442 0.06586 0.00113 0.01150 0.00623 90 3PZ 0.00649 0.04205 0.02318 0.00170 0.00897 91 4XX 0.00114 0.00186 -0.01050 0.00125 0.00205 92 4YY -0.00083 -0.00059 0.00177 0.00001 -0.00143 93 4ZZ 0.00139 -0.00466 0.00661 -0.00177 -0.00025 94 4XY -0.00099 0.00714 -0.00139 0.00409 -0.00666 95 4XZ -0.00105 0.00106 0.00003 0.00121 0.00358 96 4YZ -0.00077 0.00165 0.00161 -0.00003 -0.00633 97 10 H 1S 0.00727 -0.12866 0.00787 -0.01869 -0.05119 98 2S 0.00506 -0.08378 0.00863 -0.00894 -0.04013 99 11 H 1S 0.11594 -0.00616 0.00314 0.11393 -0.12716 100 2S 0.05033 -0.00715 0.00339 0.06905 -0.07881 101 12 H 1S 0.11594 -0.00611 0.00307 0.11394 0.12718 102 2S 0.05033 -0.00711 0.00335 0.06908 0.07882 103 13 O 1S -0.00713 0.03099 -0.01201 0.01354 0.00504 104 2S 0.01757 -0.07135 0.02256 -0.03029 -0.01039 105 2PX 0.00042 -0.02481 -0.07674 0.00504 0.09819 106 2PY 0.02712 -0.20567 0.02760 -0.06728 -0.01468 107 2PZ 0.01263 0.03923 0.21118 -0.02048 0.04814 108 3S 0.01958 -0.10267 0.05790 -0.05110 -0.02816 109 3PX 0.00314 -0.02185 -0.04789 -0.00030 0.05228 110 3PY 0.01602 -0.12149 0.01157 -0.03850 -0.00477 111 3PZ 0.00767 0.01901 0.11918 -0.01130 0.02392 112 4XX 0.00185 -0.00788 0.00095 -0.00238 0.00099 113 4YY -0.00183 0.01784 -0.00218 0.00564 0.00138 114 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 0.00028 115 4XY -0.00171 0.00926 0.00575 0.00109 -0.00433 116 4XZ 0.00006 -0.00312 0.00350 -0.00141 -0.00055 117 4YZ -0.00200 0.00441 -0.01510 0.00350 -0.00188 118 14 C 1S -0.00169 0.00800 0.00614 -0.00293 0.00002 119 2S 0.00472 -0.01626 -0.01167 0.00569 -0.00004 120 2PX 0.01516 -0.20377 -0.11770 -0.04147 -0.00016 121 2PY -0.00009 -0.00009 -0.00005 -0.00003 0.09020 122 2PZ 0.01694 -0.04308 0.34131 -0.05997 0.00020 123 3S 0.00453 -0.03590 -0.02012 0.00545 -0.00007 124 3PX 0.00585 -0.06428 -0.04604 -0.01729 -0.00006 125 3PY -0.00003 -0.00004 -0.00001 -0.00001 0.03621 126 3PZ 0.00686 -0.01505 0.14602 -0.02878 0.00009 127 4XX -0.00153 0.01012 -0.00514 0.00337 -0.00001 128 4YY 0.00064 0.00082 0.00161 -0.00071 0.00001 129 4ZZ 0.00033 -0.00857 0.00266 -0.00255 0.00000 130 4XY 0.00001 0.00000 0.00000 0.00000 -0.00457 131 4XZ -0.00154 0.01018 0.00344 0.00243 0.00001 132 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00103 133 15 H 1S 0.00258 -0.07566 -0.15168 0.00265 -0.00015 134 2S 0.00192 -0.05464 -0.09212 -0.00217 -0.00010 135 16 H 1S 0.00990 -0.05252 0.14693 -0.03200 0.00006 136 2S 0.00325 -0.03539 0.09049 -0.01699 0.00005 137 17 O 1S -0.00715 0.03099 -0.01198 0.01354 -0.00508 138 2S 0.01762 -0.07134 0.02251 -0.03028 0.01046 139 2PX 0.00061 -0.02467 -0.07650 0.00505 -0.09811 140 2PY -0.02705 0.20558 -0.02748 0.06722 -0.01479 141 2PZ 0.01279 0.03921 0.21107 -0.02043 -0.04788 142 3S 0.01963 -0.10268 0.05776 -0.05110 0.02829 143 3PX 0.00323 -0.02177 -0.04774 -0.00029 -0.05224 144 3PY -0.01599 0.12142 -0.01151 0.03846 -0.00483 145 3PZ 0.00775 0.01899 0.11911 -0.01127 -0.02377 146 4XX 0.00184 -0.00787 0.00095 -0.00237 -0.00100 147 4YY -0.00182 0.01783 -0.00217 0.00563 -0.00139 148 4ZZ 0.00041 -0.00772 -0.00410 -0.00093 -0.00027 149 4XY 0.00172 -0.00926 -0.00574 -0.00109 -0.00433 150 4XZ 0.00005 -0.00312 0.00349 -0.00141 0.00056 151 4YZ 0.00200 -0.00441 0.01509 -0.00349 -0.00186 152 18 C 1S 0.04071 0.00055 -0.00048 -0.00253 0.04568 153 2S -0.08234 -0.00018 0.00108 0.00466 -0.09251 154 2PX 0.08039 -0.00160 0.02407 -0.06519 0.09572 155 2PY 0.07821 -0.00865 0.00005 0.09203 -0.03419 156 2PZ 0.07201 0.04598 -0.05563 -0.09592 0.05673 157 3S -0.08202 -0.00459 0.00444 0.01095 -0.12494 158 3PX 0.02709 -0.00452 0.01233 -0.02441 0.04115 159 3PY 0.02370 -0.00286 0.00032 0.03837 -0.01617 160 3PZ 0.02412 0.01340 -0.02145 -0.03972 0.02445 161 4XX 0.00244 0.00037 -0.00036 0.00149 -0.00162 162 4YY -0.00226 0.00009 0.00018 0.00061 0.00758 163 4ZZ 0.00247 -0.00067 0.00084 0.00204 -0.00238 164 4XY 0.00349 -0.00053 0.00023 0.00268 0.00844 165 4XZ 0.00678 0.00193 -0.00112 -0.00538 0.00581 166 4YZ 0.00370 0.00018 -0.00057 0.00210 0.00562 167 19 H 1S -0.04630 0.00433 -0.01774 0.03891 -0.08944 168 2S -0.02121 0.00129 -0.01083 0.02754 -0.05303 169 20 H 1S -0.04273 -0.02718 0.03110 0.06034 -0.06694 170 2S -0.02046 -0.02296 0.02216 0.03978 -0.03633 171 21 C 1S 0.04069 0.00054 -0.00046 -0.00254 -0.04567 172 2S -0.08230 -0.00014 0.00104 0.00469 0.09251 173 2PX 0.08045 -0.00161 0.02410 -0.06514 -0.09611 174 2PY -0.07809 0.00871 -0.00012 -0.09221 -0.03439 175 2PZ 0.07208 0.04595 -0.05562 -0.09580 -0.05631 176 3S -0.08200 -0.00456 0.00441 0.01097 0.12495 177 3PX 0.02709 -0.00454 0.01236 -0.02438 -0.04130 178 3PY -0.02367 0.00288 -0.00034 -0.03843 -0.01625 179 3PZ 0.02414 0.01339 -0.02145 -0.03970 -0.02426 180 4XX 0.00246 0.00037 -0.00037 0.00148 0.00161 181 4YY -0.00227 0.00009 0.00018 0.00060 -0.00756 182 4ZZ 0.00247 -0.00067 0.00084 0.00206 0.00236 183 4XY -0.00348 0.00053 -0.00023 -0.00269 0.00844 184 4XZ 0.00679 0.00193 -0.00111 -0.00537 -0.00583 185 4YZ -0.00369 -0.00018 0.00057 -0.00210 0.00562 186 22 H 1S -0.04273 -0.02715 0.03107 0.06041 0.06678 187 2S -0.02046 -0.02293 0.02213 0.03981 0.03622 188 23 H 1S -0.04627 0.00437 -0.01780 0.03885 0.08966 189 2S -0.02120 0.00131 -0.01086 0.02751 0.05319 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00285 0.02758 0.00239 -0.00473 0.00868 2 2S 0.00878 -0.05873 -0.00483 0.00974 -0.02298 3 2PX 0.02577 -0.02509 0.03925 -0.00451 0.08806 4 2PY -0.06097 -0.03432 -0.00965 0.19359 0.01406 5 2PZ 0.00878 -0.04825 -0.01798 -0.17692 0.17972 6 3S 0.00255 -0.06822 -0.00680 0.01258 -0.02899 7 3PX 0.01171 -0.00249 0.02086 0.00352 0.02636 8 3PY -0.01720 -0.01971 -0.00207 0.07017 0.03528 9 3PZ 0.00451 -0.01261 -0.00707 -0.06676 0.03017 10 4XX -0.00170 0.00123 -0.00048 -0.00201 0.00012 11 4YY 0.00105 0.00304 -0.00030 -0.00313 0.00827 12 4ZZ 0.00048 -0.00161 0.00092 0.00348 -0.00320 13 4XY -0.00026 -0.00283 -0.00068 -0.00044 0.00635 14 4XZ -0.00141 -0.00228 -0.00273 -0.00258 -0.00099 15 4YZ 0.00135 -0.00533 0.00071 -0.00130 0.01035 16 2 C 1S -0.00317 -0.02708 0.00007 0.00106 0.02667 17 2S 0.00531 0.05469 -0.00163 -0.00163 -0.06292 18 2PX 0.02785 -0.02351 0.05389 0.14839 0.07350 19 2PY -0.02401 0.03875 -0.01056 -0.03110 0.26785 20 2PZ -0.07835 -0.01404 -0.02386 0.23037 -0.06601 21 3S 0.01411 0.07838 0.00699 -0.01365 -0.08743 22 3PX 0.01397 -0.00657 0.02310 0.05356 0.02931 23 3PY -0.01526 0.00824 -0.01332 -0.00545 0.07493 24 3PZ -0.03224 0.00668 -0.01208 0.07461 -0.03256 25 4XX -0.00548 -0.00129 -0.00109 -0.00396 -0.00213 26 4YY 0.00117 0.00414 0.00074 -0.00236 0.01220 27 4ZZ 0.00338 -0.00630 0.00121 0.00491 -0.00201 28 4XY -0.00147 0.00119 -0.00204 -0.00381 -0.00062 29 4XZ 0.00087 0.00061 0.00108 -0.00209 -0.00072 30 4YZ 0.00203 -0.00007 0.00107 -0.00380 0.00283 31 3 C 1S -0.00359 0.02701 0.00009 0.00110 -0.02666 32 2S 0.00617 -0.05457 -0.00167 -0.00173 0.06289 33 2PX 0.02725 0.02408 0.05379 0.14850 -0.07354 34 2PY 0.02343 0.03922 0.01065 0.03121 0.26787 35 2PZ -0.07860 0.01237 -0.02387 0.23016 0.06608 36 3S 0.01536 -0.07808 0.00698 -0.01381 0.08737 37 3PX 0.01379 0.00685 0.02307 0.05363 -0.02931 38 3PY 0.01515 0.00855 0.01338 0.00549 0.07495 39 3PZ -0.03208 -0.00735 -0.01203 0.07453 0.03262 40 4XX -0.00549 0.00118 -0.00107 -0.00397 0.00213 41 4YY 0.00122 -0.00412 0.00074 -0.00234 -0.01220 42 4ZZ 0.00328 0.00636 0.00121 0.00492 0.00201 43 4XY 0.00145 0.00122 0.00204 0.00381 -0.00060 44 4XZ 0.00090 -0.00058 0.00109 -0.00210 0.00072 45 4YZ -0.00202 -0.00010 -0.00107 0.00380 0.00286 46 4 C 1S -0.00242 -0.02762 0.00239 -0.00475 -0.00869 47 2S 0.00787 0.05887 -0.00484 0.00978 0.02300 48 2PX 0.02528 0.02572 0.03924 -0.00415 -0.08810 49 2PY 0.06153 -0.03303 0.00968 -0.19381 0.01361 50 2PZ 0.00798 0.04847 -0.01798 -0.17643 -0.18001 51 3S 0.00152 0.06825 -0.00678 0.01266 0.02901 52 3PX 0.01166 0.00279 0.02088 0.00363 -0.02639 53 3PY 0.01757 -0.01934 0.00213 -0.07026 0.03515 54 3PZ 0.00432 0.01270 -0.00706 -0.06664 -0.03031 55 4XX -0.00168 -0.00126 -0.00048 -0.00202 -0.00014 56 4YY 0.00109 -0.00304 -0.00031 -0.00312 -0.00825 57 4ZZ 0.00045 0.00163 0.00092 0.00348 0.00318 58 4XY 0.00030 -0.00282 0.00067 0.00043 0.00636 59 4XZ -0.00144 0.00226 -0.00273 -0.00258 0.00097 60 4YZ -0.00127 -0.00534 -0.00071 0.00129 0.01036 61 5 H 1S -0.00404 -0.06599 -0.00441 -0.02111 0.10613 62 2S -0.00632 -0.04515 -0.00461 -0.02029 0.10357 63 6 H 1S -0.00506 0.06591 -0.00441 -0.02088 -0.10620 64 2S -0.00701 0.04504 -0.00461 -0.02008 -0.10364 65 7 C 1S 0.01937 0.03926 -0.00124 0.00036 0.01173 66 2S -0.04415 -0.07714 0.00601 -0.00408 -0.01813 67 2PX -0.06236 0.11892 0.07425 -0.03506 -0.00412 68 2PY 0.00028 -0.06440 0.00070 -0.01630 -0.00918 69 2PZ -0.05223 0.19253 0.20267 -0.02436 0.02230 70 3S -0.05192 -0.13151 0.00440 0.00476 -0.08513 71 3PX -0.02765 0.03219 0.01619 -0.01109 -0.00800 72 3PY -0.00928 0.00137 0.00221 -0.00684 0.02883 73 3PZ -0.01762 0.05468 0.07776 -0.00587 0.00030 74 4XX 0.00556 0.00756 0.00364 -0.00229 -0.00063 75 4YY -0.00141 -0.00157 -0.00209 0.00056 0.00204 76 4ZZ 0.00055 -0.00160 -0.00341 0.00104 0.00098 77 4XY -0.00302 0.01266 0.00592 0.00017 -0.00030 78 4XZ -0.00220 0.00506 0.00266 -0.00240 -0.00031 79 4YZ -0.00267 0.02115 0.00404 -0.00022 0.00355 80 8 H 1S 0.01931 -0.17739 -0.09665 0.00885 -0.02035 81 2S 0.02957 -0.13956 -0.07175 0.00578 -0.01268 82 9 C 1S 0.02012 -0.03889 -0.00114 0.00036 -0.01173 83 2S -0.04561 0.07630 0.00582 -0.00408 0.01812 84 2PX -0.06017 -0.11979 0.07476 -0.03513 0.00402 85 2PY 0.00092 -0.06451 -0.00040 0.01629 -0.00899 86 2PZ -0.04865 -0.19282 0.20345 -0.02440 -0.02228 87 3S -0.05447 0.13053 0.00402 0.00471 0.08515 88 3PX -0.02707 -0.03263 0.01632 -0.01112 0.00796 89 3PY 0.00922 0.00148 -0.00217 0.00686 0.02890 90 3PZ -0.01663 -0.05478 0.07798 -0.00588 -0.00030 91 4XX 0.00570 -0.00745 0.00367 -0.00230 0.00062 92 4YY -0.00144 0.00155 -0.00210 0.00056 -0.00203 93 4ZZ 0.00052 0.00159 -0.00342 0.00105 -0.00098 94 4XY 0.00278 0.01269 -0.00597 -0.00017 -0.00031 95 4XZ -0.00211 -0.00510 0.00269 -0.00240 0.00030 96 4YZ 0.00228 0.02118 -0.00412 0.00022 0.00355 97 10 H 1S 0.01600 0.17742 -0.09732 0.00889 0.02028 98 2S 0.02698 0.13985 -0.07231 0.00586 0.01262 99 11 H 1S -0.00492 -0.04747 -0.00173 -0.01717 -0.14878 100 2S -0.00376 -0.03231 0.00267 -0.01642 -0.15130 101 12 H 1S -0.00560 0.04739 -0.00167 -0.01729 0.14876 102 2S -0.00421 0.03226 0.00271 -0.01654 0.15130 103 13 O 1S -0.01012 -0.01723 0.01855 -0.00592 -0.00591 104 2S 0.02344 0.03796 -0.04261 0.01227 0.00930 105 2PX 0.13131 -0.22381 -0.19693 0.04912 -0.02974 106 2PY -0.05524 0.03542 0.03804 0.01565 0.03596 107 2PZ 0.02810 -0.06192 -0.09751 0.02817 0.03723 108 3S 0.04496 0.08367 -0.07716 0.02609 0.03749 109 3PX 0.06967 -0.11822 -0.10800 0.02768 -0.02345 110 3PY -0.02790 0.01172 0.01580 0.01340 0.01964 111 3PZ 0.00933 -0.02666 -0.05157 0.01714 0.02472 112 4XX -0.00429 -0.00127 0.00751 -0.00015 -0.00019 113 4YY 0.00406 -0.00194 -0.00336 -0.00144 -0.00257 114 4ZZ -0.00294 -0.00342 0.00023 -0.00108 -0.00230 115 4XY -0.00548 0.00932 0.00785 -0.00224 0.00096 116 4XZ -0.00456 0.00003 0.00244 -0.00178 -0.00047 117 4YZ 0.00085 0.00243 0.00407 -0.00080 -0.00167 118 14 C 1S 0.01425 0.00008 -0.02213 0.00482 0.00002 119 2S -0.02959 -0.00018 0.04355 -0.01007 -0.00004 120 2PX -0.14657 -0.00078 0.26763 -0.01853 0.00008 121 2PY 0.00177 -0.19254 0.00042 -0.00002 -0.03018 122 2PZ -0.16280 -0.00140 0.02317 -0.04745 -0.00004 123 3S -0.03608 -0.00019 0.06235 -0.01053 -0.00003 124 3PX -0.05679 -0.00031 0.09987 -0.00632 0.00004 125 3PY 0.00075 -0.08481 0.00021 -0.00002 -0.00597 126 3PZ -0.06678 -0.00059 0.00881 -0.01646 -0.00002 127 4XX -0.00217 0.00000 0.01173 -0.00167 0.00000 128 4YY 0.01760 0.00011 -0.02778 0.00656 0.00001 129 4ZZ -0.01539 -0.00011 0.01588 -0.00455 0.00000 130 4XY -0.00009 0.00857 0.00000 0.00000 0.00155 131 4XZ 0.00032 -0.00001 -0.00579 -0.00232 -0.00001 132 4YZ -0.00005 0.00422 -0.00001 0.00000 0.00341 133 15 H 1S -0.03434 -0.00003 0.14786 0.00073 0.00003 134 2S -0.02403 -0.00002 0.10851 0.00333 0.00003 135 16 H 1S -0.12955 -0.00100 0.08173 -0.03915 -0.00004 136 2S -0.09072 -0.00070 0.05723 -0.03256 -0.00004 137 17 O 1S -0.01046 0.01709 0.01850 -0.00592 0.00587 138 2S 0.02419 -0.03762 -0.04250 0.01226 -0.00920 139 2PX 0.12717 0.22553 -0.19795 0.04917 0.02984 140 2PY 0.05452 0.03621 -0.03814 -0.01566 0.03573 141 2PZ 0.02696 0.06198 -0.09771 0.02828 -0.03717 142 3S 0.04661 -0.08300 -0.07690 0.02614 -0.03727 143 3PX 0.06749 0.11915 -0.10856 0.02769 0.02351 144 3PY 0.02766 0.01212 -0.01583 -0.01340 0.01950 145 3PZ 0.00883 0.02661 -0.05166 0.01721 -0.02468 146 4XX -0.00432 0.00121 0.00751 -0.00016 0.00020 147 4YY 0.00402 0.00200 -0.00337 -0.00144 0.00255 148 4ZZ -0.00301 0.00337 0.00022 -0.00108 0.00230 149 4XY 0.00531 0.00940 -0.00789 0.00225 0.00096 150 4XZ -0.00455 -0.00011 0.00245 -0.00178 0.00047 151 4YZ -0.00089 0.00240 -0.00408 0.00081 -0.00167 152 18 C 1S 0.00075 0.00722 -0.00406 0.00366 0.00876 153 2S -0.00128 -0.01265 0.00949 -0.00881 -0.01492 154 2PX 0.20970 0.00860 0.09206 -0.11206 -0.02590 155 2PY 0.00027 -0.00187 -0.02199 -0.13311 0.01522 156 2PZ -0.13959 0.05128 -0.10838 -0.16374 -0.14491 157 3S -0.00466 -0.02630 0.00943 -0.02051 -0.06320 158 3PX 0.09165 -0.00627 0.03539 -0.04792 -0.00824 159 3PY -0.00068 0.00938 -0.00673 -0.06666 0.03964 160 3PZ -0.06161 0.01822 -0.05197 -0.07187 -0.06747 161 4XX -0.00867 0.00037 -0.00514 -0.00222 -0.00290 162 4YY -0.00006 0.00203 0.00105 0.00154 0.00509 163 4ZZ 0.00721 -0.00093 0.00403 0.00299 -0.00019 164 4XY 0.00157 0.00107 0.00050 -0.00199 0.00142 165 4XZ 0.00236 0.00247 0.00065 -0.00408 -0.00624 166 4YZ -0.00204 0.00434 -0.00163 -0.00188 -0.00697 167 19 H 1S -0.13166 -0.00468 -0.06582 0.00969 -0.01163 168 2S -0.09844 -0.00631 -0.05397 0.01202 -0.00667 169 20 H 1S 0.09837 -0.03964 0.06517 0.05043 0.07718 170 2S 0.07795 -0.03717 0.04260 0.04864 0.06557 171 21 C 1S 0.00082 -0.00722 -0.00411 0.00367 -0.00874 172 2S -0.00138 0.01264 0.00959 -0.00882 0.01488 173 2PX 0.20962 -0.00445 0.09187 -0.11213 0.02578 174 2PY -0.00044 -0.00192 0.02180 0.13280 0.01542 175 2PZ -0.13875 -0.05409 -0.10842 -0.16409 0.14462 176 3S -0.00493 0.02623 0.00953 -0.02056 0.06315 177 3PX 0.09145 0.00807 0.03527 -0.04795 0.00818 178 3PY 0.00041 0.00938 0.00660 0.06647 0.03974 179 3PZ -0.06131 -0.01951 -0.05197 -0.07203 0.06728 180 4XX -0.00865 -0.00055 -0.00514 -0.00224 0.00291 181 4YY -0.00003 -0.00202 0.00104 0.00155 -0.00512 182 4ZZ 0.00718 0.00106 0.00403 0.00300 0.00020 183 4XY -0.00157 0.00104 -0.00049 0.00198 0.00144 184 4XZ 0.00242 -0.00242 0.00066 -0.00409 0.00622 185 4YZ 0.00198 0.00439 0.00163 0.00189 -0.00696 186 22 H 1S 0.09765 0.04160 0.06515 0.05060 -0.07708 187 2S 0.07726 0.03870 0.04256 0.04877 -0.06549 188 23 H 1S -0.13161 0.00203 -0.06571 0.00957 0.01174 189 2S -0.09846 0.00432 -0.05390 0.01193 0.00678 31 32 33 34 35 O O O O O Eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 1 1 C 1S 0.01886 -0.00415 0.00776 0.00531 -0.00792 2 2S -0.04386 0.00814 -0.00951 -0.01312 0.01957 3 2PX 0.07034 0.00823 -0.01635 -0.01396 -0.12824 4 2PY 0.18936 -0.11950 0.00603 -0.00283 0.08244 5 2PZ 0.12412 -0.03043 0.05112 0.00118 0.01019 6 3S -0.06856 0.01625 -0.08494 -0.02827 0.00533 7 3PX 0.02683 0.01342 -0.00879 0.00316 -0.07368 8 3PY 0.05034 -0.03674 0.02484 -0.00258 0.02834 9 3PZ 0.04602 -0.01365 0.05041 0.00497 0.01503 10 4XX 0.00332 -0.00156 0.00136 0.00070 0.00004 11 4YY -0.00574 0.00241 0.00511 0.00114 -0.00059 12 4ZZ 0.00860 -0.00451 -0.00298 -0.00221 -0.00023 13 4XY 0.00133 -0.00130 -0.00157 -0.00126 0.00261 14 4XZ 0.00520 -0.00401 0.00150 0.00003 0.00541 15 4YZ 0.00238 -0.00050 0.00159 -0.00081 -0.00109 16 2 C 1S -0.00040 0.00305 0.00570 0.00692 -0.00638 17 2S 0.00151 -0.00759 -0.01717 -0.01695 0.01791 18 2PX -0.01288 0.01466 -0.06016 -0.02586 -0.10666 19 2PY -0.02941 0.03136 0.12617 0.03704 -0.02167 20 2PZ -0.03668 -0.02878 0.04260 0.03888 0.07093 21 3S 0.00553 -0.00987 0.02466 -0.02029 0.00489 22 3PX 0.01383 0.00444 -0.05207 -0.01217 -0.05847 23 3PY -0.01076 -0.00060 0.01705 0.00499 -0.00418 24 3PZ 0.01705 -0.01248 0.03419 0.03614 0.05156 25 4XX 0.00088 0.00261 0.00104 0.00418 -0.00644 26 4YY -0.00269 0.00226 0.00598 0.00112 -0.00452 27 4ZZ 0.00051 -0.00268 -0.00613 -0.00420 0.00653 28 4XY 0.00422 -0.00450 0.00170 0.00075 0.00246 29 4XZ 0.00119 0.00004 -0.00079 -0.00185 0.00080 30 4YZ 0.01047 -0.00386 -0.00076 -0.00121 -0.00122 31 3 C 1S -0.00040 0.00307 -0.00569 -0.00694 -0.00640 32 2S 0.00151 -0.00765 0.01714 0.01697 0.01797 33 2PX -0.01288 0.01475 0.06019 0.02589 -0.10675 34 2PY 0.02935 -0.03167 0.12608 0.03697 0.02185 35 2PZ -0.03669 -0.02875 -0.04302 -0.03910 0.07068 36 3S 0.00565 -0.00986 -0.02461 0.02042 0.00483 37 3PX 0.01383 0.00446 0.05215 0.01218 -0.05840 38 3PY 0.01086 0.00058 0.01708 0.00494 0.00418 39 3PZ 0.01706 -0.01245 -0.03436 -0.03629 0.05144 40 4XX 0.00089 0.00260 -0.00102 -0.00417 -0.00645 41 4YY -0.00271 0.00229 -0.00596 -0.00112 -0.00453 42 4ZZ 0.00053 -0.00269 0.00611 0.00419 0.00654 43 4XY -0.00422 0.00450 0.00171 0.00075 -0.00246 44 4XZ 0.00121 0.00003 0.00079 0.00186 0.00082 45 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00123 46 4 C 1S 0.01886 -0.00413 -0.00774 -0.00530 -0.00794 47 2S -0.04385 0.00811 0.00949 0.01308 0.01961 48 2PX 0.07054 0.00816 0.01655 0.01414 -0.12808 49 2PY -0.18917 0.11947 0.00641 -0.00264 -0.08256 50 2PZ 0.12428 -0.03040 -0.05107 -0.00114 0.01034 51 3S -0.06866 0.01605 0.08489 0.02827 0.00552 52 3PX 0.02690 0.01339 0.00887 -0.00304 -0.07367 53 3PY -0.05030 0.03669 0.02493 -0.00252 -0.02835 54 3PZ 0.04612 -0.01359 -0.05042 -0.00498 0.01501 55 4XX 0.00332 -0.00156 -0.00136 -0.00070 0.00004 56 4YY -0.00575 0.00242 -0.00510 -0.00114 -0.00061 57 4ZZ 0.00860 -0.00451 0.00298 0.00221 -0.00022 58 4XY -0.00131 0.00129 -0.00157 -0.00125 -0.00261 59 4XZ 0.00520 -0.00401 -0.00151 -0.00003 0.00542 60 4YZ -0.00235 0.00048 0.00160 -0.00081 0.00108 61 5 H 1S 0.12057 -0.04959 0.01522 -0.01177 0.01038 62 2S 0.11931 -0.04882 0.00091 -0.00446 0.01298 63 6 H 1S 0.12056 -0.04953 -0.01528 0.01175 0.01048 64 2S 0.11928 -0.04878 -0.00098 0.00444 0.01310 65 7 C 1S -0.00536 -0.01143 -0.01224 0.01542 -0.00449 66 2S 0.01190 0.02439 0.02568 -0.03485 0.01600 67 2PX -0.06328 -0.11952 0.09561 -0.08555 0.14536 68 2PY -0.11738 -0.23036 0.00455 0.02366 -0.18102 69 2PZ 0.02590 0.04975 -0.04150 -0.07331 -0.07958 70 3S 0.02484 0.04563 0.05275 -0.07161 0.00439 71 3PX -0.03418 -0.05478 0.06064 -0.00091 0.08098 72 3PY -0.02756 -0.05930 -0.01993 0.06548 -0.05891 73 3PZ 0.00512 0.02498 -0.02714 -0.00318 -0.06469 74 4XX -0.00331 -0.00955 0.00702 -0.01074 0.00084 75 4YY 0.00439 0.00880 -0.00348 0.01020 0.00549 76 4ZZ -0.00385 -0.00627 -0.00548 0.00160 -0.01067 77 4XY 0.00345 0.00531 0.00403 0.00057 0.00014 78 4XZ -0.00492 -0.00892 0.00344 -0.00606 -0.00359 79 4YZ 0.00192 0.00361 -0.00542 -0.00106 0.00792 80 8 H 1S -0.04808 -0.08526 0.01213 0.03999 -0.06523 81 2S -0.05597 -0.08494 0.00483 0.03847 -0.07195 82 9 C 1S -0.00536 -0.01142 0.01222 -0.01541 -0.00446 83 2S 0.01190 0.02437 -0.02563 0.03482 0.01594 84 2PX -0.06326 -0.11939 -0.09597 0.08539 0.14539 85 2PY 0.11742 0.23043 0.00446 0.02336 0.18103 86 2PZ 0.02588 0.04967 0.04167 0.07335 -0.07951 87 3S 0.02487 0.04556 -0.05268 0.07160 0.00426 88 3PX -0.03418 -0.05471 -0.06082 0.00085 0.08089 89 3PY 0.02760 0.05934 -0.01998 0.06539 0.05895 90 3PZ 0.00511 0.02493 0.02728 0.00322 -0.06471 91 4XX -0.00331 -0.00954 -0.00703 0.01075 0.00085 92 4YY 0.00439 0.00880 0.00348 -0.01021 0.00548 93 4ZZ -0.00385 -0.00627 0.00550 -0.00159 -0.01066 94 4XY -0.00345 -0.00532 0.00402 0.00058 -0.00014 95 4XZ -0.00492 -0.00891 -0.00345 0.00606 -0.00358 96 4YZ -0.00192 -0.00363 -0.00541 -0.00104 -0.00794 97 10 H 1S -0.04810 -0.08531 -0.01209 -0.03986 -0.06530 98 2S -0.05600 -0.08497 -0.00480 -0.03833 -0.07200 99 11 H 1S -0.02107 0.01901 -0.07136 -0.01546 -0.02347 100 2S -0.02023 0.02660 -0.07452 -0.03193 -0.02583 101 12 H 1S -0.02109 0.01884 0.07146 0.01552 -0.02337 102 2S -0.02027 0.02639 0.07467 0.03195 -0.02570 103 13 O 1S -0.02074 -0.03797 0.01954 -0.03006 -0.01777 104 2S 0.04036 0.07510 -0.03664 0.06081 0.03511 105 2PX 0.05051 0.09525 0.08890 0.02273 0.07155 106 2PY 0.10233 0.19221 -0.14267 0.33781 0.12054 107 2PZ 0.04940 0.11017 -0.22299 0.13253 -0.10204 108 3S 0.10035 0.17945 -0.09438 0.10690 0.08849 109 3PX 0.03133 0.06229 0.06569 0.01542 0.05543 110 3PY 0.06390 0.12127 -0.09042 0.22443 0.07452 111 3PZ 0.02979 0.06859 -0.14860 0.09403 -0.06643 112 4XX 0.00133 0.00311 -0.00290 0.00206 -0.00656 113 4YY -0.00802 -0.01402 0.00756 -0.01586 -0.00858 114 4ZZ -0.00361 -0.00685 0.00644 -0.00015 0.00655 115 4XY -0.00077 -0.00113 -0.00274 -0.00341 0.00057 116 4XZ -0.00198 -0.00373 0.00015 -0.00069 0.00437 117 4YZ -0.00086 -0.00260 0.01083 -0.01030 0.00482 118 14 C 1S 0.01613 0.02994 0.00000 -0.00002 0.02288 119 2S -0.04096 -0.07404 0.00001 0.00004 -0.05581 120 2PX 0.07068 0.12802 -0.00003 -0.00007 0.03503 121 2PY 0.00001 0.00001 0.07704 -0.13509 0.00005 122 2PZ -0.05923 -0.10325 -0.00012 -0.00018 0.20388 123 3S -0.04028 -0.07739 -0.00001 0.00009 -0.07807 124 3PX 0.02309 0.05228 -0.00002 -0.00007 0.03715 125 3PY 0.00001 0.00002 0.00727 0.00273 0.00006 126 3PZ -0.02010 -0.02754 -0.00001 -0.00008 0.05912 127 4XX -0.00215 -0.00364 0.00000 0.00001 -0.01381 128 4YY 0.00707 0.01380 0.00000 0.00001 0.00257 129 4ZZ -0.00454 -0.00872 -0.00001 -0.00002 0.01489 130 4XY 0.00000 0.00000 -0.00316 0.01642 0.00001 131 4XZ -0.00715 -0.01399 -0.00001 -0.00001 0.01267 132 4YZ 0.00000 0.00000 -0.01704 0.01360 0.00000 133 15 H 1S 0.03784 0.06856 0.00004 0.00005 -0.09775 134 2S 0.04375 0.07976 0.00005 0.00005 -0.09746 135 16 H 1S -0.04903 -0.09032 -0.00008 -0.00013 0.12355 136 2S -0.03187 -0.07216 -0.00008 -0.00015 0.13817 137 17 O 1S -0.02074 -0.03797 -0.01954 0.03011 -0.01777 138 2S 0.04037 0.07510 0.03664 -0.06090 0.03510 139 2PX 0.05052 0.09537 -0.08882 -0.02283 0.07128 140 2PY -0.10222 -0.19200 -0.14263 0.33809 -0.12028 141 2PZ 0.04940 0.11002 0.22328 -0.13249 -0.10187 142 3S 0.10036 0.17945 0.09440 -0.10713 0.08857 143 3PX 0.03134 0.06237 -0.06564 -0.01550 0.05523 144 3PY -0.06383 -0.12113 -0.09040 0.22461 -0.07433 145 3PZ 0.02979 0.06849 0.14877 -0.09400 -0.06632 146 4XX 0.00132 0.00310 0.00291 -0.00205 -0.00657 147 4YY -0.00802 -0.01401 -0.00756 0.01589 -0.00857 148 4ZZ -0.00361 -0.00685 -0.00646 0.00015 0.00654 149 4XY 0.00077 0.00114 -0.00274 -0.00341 -0.00058 150 4XZ -0.00199 -0.00373 -0.00016 0.00069 0.00437 151 4YZ 0.00086 0.00259 0.01084 -0.01030 -0.00481 152 18 C 1S -0.01875 0.01129 0.00689 0.00206 -0.00177 153 2S 0.04058 -0.02638 -0.00956 -0.00662 0.00151 154 2PX 0.08388 -0.07656 -0.16750 -0.14284 0.08396 155 2PY -0.19829 0.13951 0.00457 -0.00131 0.06102 156 2PZ 0.12425 -0.02483 0.11392 0.10269 -0.05853 157 3S 0.07970 -0.03236 -0.06564 -0.00138 0.01404 158 3PX 0.05125 -0.03446 -0.08265 -0.05867 0.04093 159 3PY -0.08009 0.06421 0.02456 0.00642 0.03076 160 3PZ 0.05455 -0.01568 0.03584 0.05101 -0.02359 161 4XX -0.00295 0.00629 0.00589 0.00631 -0.00832 162 4YY 0.00640 -0.00441 0.00263 0.00035 -0.00195 163 4ZZ -0.00880 0.00108 -0.00718 -0.00656 0.00991 164 4XY -0.00006 -0.00016 -0.00961 -0.00886 0.00008 165 4XZ 0.00390 -0.00250 -0.00324 -0.00186 0.00150 166 4YZ 0.00091 0.00024 0.00929 0.00752 -0.00007 167 19 H 1S -0.05307 0.06155 0.11867 0.10627 -0.05174 168 2S -0.04643 0.06016 0.11157 0.10340 -0.05373 169 20 H 1S -0.09369 0.02343 -0.10153 -0.08847 0.06523 170 2S -0.09640 0.01925 -0.10013 -0.08321 0.06305 171 21 C 1S -0.01874 0.01129 -0.00689 -0.00206 -0.00178 172 2S 0.04058 -0.02638 0.00956 0.00664 0.00152 173 2PX 0.08374 -0.07659 0.16727 0.14272 0.08464 174 2PY 0.19851 -0.13959 0.00478 -0.00114 -0.06111 175 2PZ 0.12399 -0.02474 -0.11385 -0.10264 -0.05874 176 3S 0.07960 -0.03248 0.06562 0.00134 0.01414 177 3PX 0.05116 -0.03451 0.08255 0.05859 0.04129 178 3PY 0.08015 -0.06433 0.02468 0.00650 -0.03077 179 3PZ 0.05438 -0.01566 -0.03588 -0.05101 -0.02360 180 4XX -0.00293 0.00628 -0.00587 -0.00630 -0.00834 181 4YY 0.00640 -0.00441 -0.00260 -0.00032 -0.00195 182 4ZZ -0.00881 0.00109 0.00712 0.00652 0.00993 183 4XY 0.00007 0.00016 -0.00960 -0.00886 -0.00012 184 4XZ 0.00390 -0.00251 0.00327 0.00190 0.00153 185 4YZ -0.00094 -0.00022 0.00930 0.00753 0.00011 186 22 H 1S -0.09379 0.02355 0.10128 0.08828 0.06550 187 2S -0.09651 0.01934 0.09987 0.08303 0.06333 188 23 H 1S -0.05293 0.06154 -0.11863 -0.10628 -0.05223 189 2S -0.04632 0.06013 -0.11151 -0.10341 -0.05418 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00563 0.00159 0.00440 0.00854 -0.00569 2 2S -0.01410 -0.01625 -0.01511 -0.00723 0.01366 3 2PX 0.00125 0.05409 0.01175 0.26892 -0.19009 4 2PY -0.00348 -0.01726 0.21747 -0.00202 0.02691 5 2PZ -0.05872 0.19804 -0.01171 -0.08592 0.03673 6 3S -0.01894 0.08281 -0.00607 -0.06357 -0.02569 7 3PX 0.01693 0.00127 0.00414 0.17112 -0.12874 8 3PY -0.00375 -0.04636 0.07764 -0.00609 0.05789 9 3PZ -0.01858 0.02455 -0.01529 -0.04381 0.05486 10 4XX 0.00035 0.00213 0.00235 -0.00031 0.00261 11 4YY 0.00066 -0.00098 -0.00965 -0.00104 0.00289 12 4ZZ -0.00204 0.00374 0.00973 0.00653 -0.00801 13 4XY -0.00033 0.00447 0.00061 -0.00713 -0.01344 14 4XZ -0.00394 0.00628 0.00529 -0.00253 0.00677 15 4YZ -0.00521 0.01618 0.00472 0.00518 0.00060 16 2 C 1S 0.00832 0.00156 -0.00140 -0.01293 0.01336 17 2S -0.02230 0.00066 0.00835 0.02453 -0.02685 18 2PX 0.07206 -0.14643 -0.06572 0.10784 -0.26142 19 2PY 0.02903 -0.02836 -0.19001 -0.06201 0.08038 20 2PZ 0.07288 -0.21879 0.01476 -0.07729 0.14961 21 3S -0.00855 -0.04619 -0.01562 0.06965 -0.05632 22 3PX 0.03464 -0.05229 -0.02141 0.06696 -0.21424 23 3PY 0.00706 0.02666 -0.05530 -0.06260 0.03295 24 3PZ 0.03575 -0.08819 0.01115 -0.04906 0.11526 25 4XX 0.00404 0.00650 0.00654 0.00237 -0.00660 26 4YY 0.00127 -0.00333 -0.02105 -0.00185 0.00181 27 4ZZ -0.00332 -0.00153 0.01062 -0.00494 0.00612 28 4XY -0.00194 0.00373 -0.00365 -0.00536 0.00224 29 4XZ -0.00270 0.00275 0.00449 0.01141 -0.00606 30 4YZ -0.00261 0.00792 0.00113 0.00085 -0.00135 31 3 C 1S -0.00833 -0.00158 -0.00140 -0.01295 -0.01333 32 2S 0.02231 -0.00062 0.00836 0.02454 0.02671 33 2PX -0.07216 0.14651 -0.06574 0.10761 0.26182 34 2PY 0.02878 -0.02812 0.19005 0.06197 0.08051 35 2PZ -0.07293 0.21885 0.01468 -0.07735 -0.14986 36 3S 0.00861 0.04624 -0.01568 0.06994 0.05667 37 3PX -0.03471 0.05225 -0.02138 0.06675 0.21438 38 3PY 0.00700 0.02676 0.05531 0.06271 0.03331 39 3PZ -0.03578 0.08816 0.01111 -0.04915 -0.11566 40 4XX -0.00404 -0.00653 0.00653 0.00235 0.00661 41 4YY -0.00126 0.00336 -0.02105 -0.00184 -0.00183 42 4ZZ 0.00331 0.00152 0.01063 -0.00495 -0.00608 43 4XY -0.00194 0.00372 0.00368 0.00537 0.00227 44 4XZ 0.00271 -0.00275 0.00448 0.01141 0.00594 45 4YZ -0.00260 0.00791 -0.00108 -0.00084 -0.00137 46 4 C 1S -0.00562 -0.00160 0.00439 0.00855 0.00571 47 2S 0.01408 0.01628 -0.01509 -0.00725 -0.01368 48 2PX -0.00123 -0.05413 0.01197 0.26884 0.18859 49 2PY -0.00334 -0.01745 -0.21747 0.00221 0.02682 50 2PZ 0.05876 -0.19806 -0.01164 -0.08587 -0.03599 51 3S 0.01894 -0.08277 -0.00601 -0.06373 0.02571 52 3PX -0.01688 -0.00125 0.00422 0.17108 0.12738 53 3PY -0.00372 -0.04637 -0.07767 0.00616 0.05775 54 3PZ 0.01861 -0.02452 -0.01529 -0.04372 -0.05419 55 4XX -0.00034 -0.00214 0.00235 -0.00031 -0.00259 56 4YY -0.00066 0.00102 -0.00966 -0.00103 -0.00291 57 4ZZ 0.00205 -0.00377 0.00974 0.00653 0.00805 58 4XY -0.00032 0.00446 -0.00059 0.00714 -0.01351 59 4XZ 0.00394 -0.00631 0.00529 -0.00253 -0.00678 60 4YZ -0.00521 0.01617 -0.00468 -0.00518 0.00062 61 5 H 1S -0.04503 0.12967 0.07681 0.02526 -0.02830 62 2S -0.04282 0.16007 0.08736 0.02214 -0.04491 63 6 H 1S 0.04500 -0.12972 0.07674 0.02526 0.02838 64 2S 0.04278 -0.16013 0.08728 0.02212 0.04488 65 7 C 1S -0.02811 -0.00908 -0.00006 0.00738 0.00314 66 2S 0.06340 0.02174 -0.00182 -0.02132 -0.00184 67 2PX -0.06184 -0.02450 -0.05205 0.06480 0.06490 68 2PY 0.01679 0.00564 0.06288 -0.02474 0.00262 69 2PZ 0.04910 0.01967 0.03168 -0.02877 -0.08494 70 3S 0.09261 0.02113 -0.00416 0.00234 -0.02076 71 3PX -0.07205 -0.04377 -0.03755 0.05215 0.05036 72 3PY -0.01193 0.00501 0.01517 -0.00545 -0.04341 73 3PZ 0.01568 -0.01217 0.02388 -0.01893 -0.05068 74 4XX -0.00886 -0.00254 -0.00148 0.01078 -0.00781 75 4YY -0.00599 -0.00209 -0.00266 -0.00081 0.00127 76 4ZZ 0.01154 0.00353 0.00436 -0.00764 0.00479 77 4XY -0.01009 -0.00335 0.00113 0.00055 0.00416 78 4XZ 0.00530 0.00187 0.00245 -0.00767 0.00824 79 4YZ -0.00130 -0.00022 -0.00304 0.00174 -0.00648 80 8 H 1S 0.03697 0.00887 0.02568 -0.03206 0.05681 81 2S 0.01609 -0.01068 0.03064 -0.04241 0.09832 82 9 C 1S 0.02811 0.00908 -0.00005 0.00739 -0.00329 83 2S -0.06341 -0.02175 -0.00185 -0.02132 0.00215 84 2PX 0.06181 0.02467 -0.05205 0.06478 -0.06697 85 2PY 0.01670 0.00572 -0.06285 0.02472 0.00197 86 2PZ -0.04907 -0.01981 0.03171 -0.02878 0.08692 87 3S -0.09262 -0.02116 -0.00416 0.00217 0.02173 88 3PX 0.07206 0.04390 -0.03752 0.05212 -0.05191 89 3PY -0.01198 0.00505 -0.01514 0.00542 -0.04403 90 3PZ -0.01564 0.01209 0.02394 -0.01904 0.05198 91 4XX 0.00886 0.00254 -0.00148 0.01078 0.00793 92 4YY 0.00599 0.00209 -0.00265 -0.00081 -0.00127 93 4ZZ -0.01154 -0.00353 0.00435 -0.00764 -0.00492 94 4XY -0.01009 -0.00335 -0.00113 -0.00056 0.00404 95 4XZ -0.00530 -0.00188 0.00245 -0.00768 -0.00826 96 4YZ -0.00130 -0.00022 0.00304 -0.00174 -0.00637 97 10 H 1S -0.03694 -0.00888 0.02566 -0.03206 -0.05709 98 2S -0.01606 0.01068 0.03067 -0.04244 -0.09896 99 11 H 1S -0.01489 0.02982 -0.15644 -0.02270 -0.02024 100 2S -0.01816 0.04251 -0.17274 -0.02415 -0.04843 101 12 H 1S 0.01499 -0.02973 -0.15641 -0.02273 0.02013 102 2S 0.01829 -0.04242 -0.17272 -0.02421 0.04829 103 13 O 1S 0.01645 0.00225 0.00292 0.00340 -0.00910 104 2S -0.03498 -0.00670 -0.00603 -0.00398 0.02169 105 2PX -0.15372 -0.06791 -0.05101 0.14021 -0.09472 106 2PY -0.22678 -0.06379 -0.03344 0.02709 -0.02452 107 2PZ 0.26620 0.10460 0.05286 -0.18919 0.11097 108 3S -0.05343 0.00881 -0.01074 -0.03369 0.05314 109 3PX -0.11556 -0.05265 -0.03708 0.10662 -0.06851 110 3PY -0.15533 -0.04719 -0.02450 0.03022 -0.02292 111 3PZ 0.18579 0.07143 0.03393 -0.12842 0.08921 112 4XX 0.00406 0.00093 0.00258 -0.00356 -0.00379 113 4YY 0.01146 0.00266 0.00179 -0.00220 0.00204 114 4ZZ -0.00766 -0.00326 -0.00291 0.00935 0.00005 115 4XY 0.00719 0.00337 0.00107 -0.00469 0.00347 116 4XZ 0.00203 0.00108 -0.00090 -0.00013 0.00309 117 4YZ -0.00739 -0.00312 -0.00243 0.00626 -0.00412 118 14 C 1S -0.00001 0.00000 -0.00621 0.00533 -0.00006 119 2S 0.00002 -0.00001 0.01556 -0.01467 0.00018 120 2PX 0.00006 0.00000 0.00822 -0.05051 -0.00035 121 2PY 0.10183 0.01906 0.00004 0.00003 -0.03313 122 2PZ -0.00007 0.00008 -0.06962 0.11481 0.00031 123 3S 0.00003 0.00000 0.01864 -0.01753 0.00020 124 3PX 0.00005 0.00002 -0.00534 -0.01871 0.00016 125 3PY 0.00617 -0.00207 0.00000 0.00001 -0.04264 126 3PZ -0.00003 0.00001 -0.01476 0.00287 -0.00013 127 4XX 0.00002 0.00000 0.00655 -0.01595 -0.00009 128 4YY -0.00001 0.00000 -0.00247 0.00581 0.00004 129 4ZZ -0.00001 0.00001 -0.00533 0.01160 0.00003 130 4XY -0.01949 -0.00617 -0.00001 0.00000 -0.00524 131 4XZ -0.00001 0.00001 -0.00635 0.01627 0.00008 132 4YZ 0.01355 0.00623 0.00000 0.00000 0.00904 133 15 H 1S 0.00009 -0.00004 0.04780 -0.11327 -0.00056 134 2S 0.00008 -0.00005 0.05322 -0.13721 -0.00105 135 16 H 1S -0.00003 0.00005 -0.04453 0.09022 0.00037 136 2S -0.00004 0.00005 -0.05239 0.13791 0.00047 137 17 O 1S -0.01644 -0.00225 0.00291 0.00339 0.00915 138 2S 0.03498 0.00671 -0.00599 -0.00397 -0.02175 139 2PX 0.15357 0.06799 -0.05096 0.14020 0.09648 140 2PY -0.22682 -0.06387 0.03325 -0.02714 -0.02444 141 2PZ -0.26616 -0.10474 0.05279 -0.18926 -0.11346 142 3S 0.05338 -0.00883 -0.01069 -0.03358 -0.05336 143 3PX 0.11546 0.05271 -0.03703 0.10659 0.07004 144 3PY -0.15537 -0.04725 0.02436 -0.03023 -0.02278 145 3PZ -0.18576 -0.07152 0.03388 -0.12849 -0.09123 146 4XX -0.00406 -0.00093 0.00258 -0.00357 0.00382 147 4YY -0.01146 -0.00267 0.00178 -0.00221 -0.00202 148 4ZZ 0.00766 0.00327 -0.00290 0.00935 -0.00003 149 4XY 0.00718 0.00337 -0.00106 0.00469 0.00355 150 4XZ -0.00203 -0.00107 -0.00090 -0.00013 -0.00308 151 4YZ -0.00739 -0.00312 0.00243 -0.00626 -0.00416 152 18 C 1S 0.00463 -0.00716 0.00600 -0.00321 0.00767 153 2S -0.00896 0.01885 -0.01693 0.00824 -0.01076 154 2PX -0.15281 0.11119 0.03071 -0.01517 0.06419 155 2PY -0.00865 0.01630 0.27000 0.06320 0.01231 156 2PZ 0.00373 0.21042 0.02776 0.04121 -0.04999 157 3S -0.02713 0.04958 -0.00460 0.01202 -0.08289 158 3PX -0.08211 0.06695 0.02639 -0.01007 0.03320 159 3PY 0.00280 0.00702 0.13440 0.04398 0.02235 160 3PZ 0.00710 0.11140 0.02322 -0.00285 -0.01936 161 4XX 0.00660 0.00248 0.00613 0.00783 -0.01449 162 4YY -0.00017 0.00076 -0.01200 -0.00201 0.00375 163 4ZZ -0.00372 -0.00669 0.00847 -0.00561 0.01196 164 4XY -0.00938 0.00668 -0.00336 -0.00079 0.00418 165 4XZ -0.00401 0.00619 0.00162 0.00110 -0.00059 166 4YZ 0.00066 0.01335 -0.00237 -0.00168 -0.00092 167 19 H 1S 0.09801 -0.02604 0.04338 0.04243 -0.08342 168 2S 0.09491 -0.02526 0.04685 0.04282 -0.10239 169 20 H 1S -0.02911 -0.11868 0.05342 -0.01892 0.06559 170 2S -0.02130 -0.12418 0.05972 -0.04919 0.10798 171 21 C 1S -0.00464 0.00715 0.00600 -0.00321 -0.00752 172 2S 0.00899 -0.01882 -0.01693 0.00827 0.01044 173 2PX 0.15282 -0.11123 0.03100 -0.01505 -0.06464 174 2PY -0.00834 0.01622 -0.26994 -0.06314 0.01225 175 2PZ -0.00375 -0.21049 0.02782 0.04129 0.04975 176 3S 0.02714 -0.04957 -0.00456 0.01183 0.08193 177 3PX 0.08210 -0.06699 0.02654 -0.01014 -0.03328 178 3PY 0.00295 0.00697 -0.13433 -0.04403 0.02252 179 3PZ -0.00715 -0.11144 0.02325 -0.00288 0.01912 180 4XX -0.00659 -0.00252 0.00612 0.00782 0.01454 181 4YY 0.00017 -0.00071 -0.01200 -0.00201 -0.00379 182 4ZZ 0.00370 0.00668 0.00848 -0.00560 -0.01197 183 4XY -0.00938 0.00667 0.00336 0.00079 0.00421 184 4XZ 0.00404 -0.00619 0.00162 0.00109 0.00052 185 4YZ 0.00066 0.01336 0.00243 0.00168 -0.00092 186 22 H 1S 0.02897 0.11876 0.05368 -0.01888 -0.06557 187 2S 0.02114 0.12426 0.06000 -0.04914 -0.10780 188 23 H 1S -0.09805 0.02582 0.04319 0.04237 0.08371 189 2S -0.09495 0.02502 0.04666 0.04269 0.10319 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00222 0.00428 -0.00495 -0.02227 0.02036 2 2S 0.00147 -0.01118 0.00497 0.05015 -0.04516 3 2PX 0.14992 -0.16748 -0.23572 0.01643 0.20747 4 2PY -0.02613 0.03580 0.00131 0.02034 0.01431 5 2PZ -0.07691 0.06481 0.11332 0.04497 -0.08026 6 3S -0.00303 -0.03431 0.02685 0.19026 -0.18931 7 3PX 0.13369 -0.22058 -0.30358 0.07380 0.33394 8 3PY -0.02384 0.01829 0.05337 0.04074 -0.07038 9 3PZ -0.07223 0.08765 0.15244 0.11422 -0.19087 10 4XX 0.00038 -0.00749 0.00039 -0.00270 0.00380 11 4YY 0.00006 -0.00487 -0.00190 0.00451 0.00763 12 4ZZ -0.00361 0.01289 -0.00095 -0.00462 -0.00879 13 4XY -0.00623 0.01708 -0.01278 -0.00415 0.00696 14 4XZ 0.00253 -0.01013 -0.00097 -0.00252 0.00479 15 4YZ 0.00166 -0.00153 0.00534 -0.00838 -0.00504 16 2 C 1S -0.00520 -0.02785 0.01032 -0.02659 0.00910 17 2S 0.01891 0.04882 -0.04239 0.04841 -0.02009 18 2PX -0.05016 0.29151 -0.02410 -0.03295 -0.17694 19 2PY 0.00480 -0.09086 0.01641 0.08389 0.07826 20 2PZ 0.01376 -0.17749 -0.00138 0.01116 0.12581 21 3S -0.02460 0.21172 0.03695 0.33484 -0.05906 22 3PX -0.02290 0.37367 -0.04428 -0.01902 -0.16867 23 3PY 0.02796 -0.10325 -0.00011 0.14706 0.16272 24 3PZ 0.03471 -0.21138 -0.02627 0.06720 0.27880 25 4XX -0.00183 -0.00835 0.00236 -0.00052 0.01075 26 4YY 0.00212 -0.00242 -0.00417 -0.00943 -0.00295 27 4ZZ -0.00321 0.00201 0.00511 0.00484 -0.00554 28 4XY 0.00075 0.00666 0.00010 -0.00459 -0.00762 29 4XZ 0.01060 -0.00177 -0.02051 0.00521 0.01016 30 4YZ -0.00187 -0.00215 0.00099 0.00183 0.00540 31 3 C 1S -0.00534 -0.02782 -0.01048 -0.02659 -0.00917 32 2S 0.01920 0.04861 0.04265 0.04837 0.02018 33 2PX -0.04750 0.29111 0.02575 -0.03288 0.17708 34 2PY -0.00399 0.09084 0.01694 -0.08389 0.07797 35 2PZ 0.01223 -0.17758 0.00033 0.01127 -0.12585 36 3S -0.02412 0.21226 -0.03572 0.33489 0.06020 37 3PX -0.02054 0.37318 0.04663 -0.01893 0.16797 38 3PY -0.02769 0.10337 0.00059 -0.14677 0.16125 39 3PZ 0.03356 -0.21171 0.02493 0.06742 -0.27866 40 4XX -0.00176 -0.00833 -0.00242 -0.00052 -0.01079 41 4YY 0.00210 -0.00245 0.00417 -0.00944 0.00295 42 4ZZ -0.00328 0.00202 -0.00512 0.00483 0.00555 43 4XY -0.00072 -0.00666 0.00007 0.00460 -0.00760 44 4XZ 0.01068 -0.00186 0.02051 0.00521 -0.01014 45 4YZ 0.00187 0.00214 0.00101 -0.00180 0.00533 46 4 C 1S -0.00215 0.00427 0.00499 -0.02227 -0.02050 47 2S 0.00130 -0.01118 -0.00507 0.05014 0.04534 48 2PX 0.15191 -0.16856 0.23478 0.01655 -0.20700 49 2PY 0.02649 -0.03590 0.00127 -0.02027 0.01405 50 2PZ -0.07736 0.06544 -0.11297 0.04495 0.08060 51 3S -0.00272 -0.03434 -0.02715 0.19013 0.19126 52 3PX 0.13503 -0.22196 0.30220 0.07404 -0.33322 53 3PY 0.02457 -0.01876 0.05344 -0.04056 -0.07103 54 3PZ -0.07291 0.08839 -0.15204 0.11427 0.19157 55 4XX 0.00034 -0.00746 -0.00041 -0.00271 -0.00386 56 4YY 0.00004 -0.00491 0.00186 0.00453 -0.00761 57 4ZZ -0.00352 0.01288 0.00102 -0.00464 0.00878 58 4XY 0.00609 -0.01703 -0.01288 0.00414 0.00700 59 4XZ 0.00246 -0.01012 0.00091 -0.00253 -0.00480 60 4YZ -0.00165 0.00151 0.00534 0.00837 -0.00498 61 5 H 1S -0.00767 0.01418 -0.01204 -0.03187 0.00840 62 2S 0.00196 0.06332 -0.04512 -0.35482 0.10974 63 6 H 1S -0.00739 0.01414 0.01213 -0.03185 -0.00856 64 2S 0.00246 0.06316 0.04563 -0.35483 -0.11240 65 7 C 1S 0.01540 0.01264 -0.04270 -0.03551 -0.05556 66 2S -0.03323 -0.03759 0.09853 0.06354 0.11693 67 2PX 0.21290 0.14708 -0.24219 -0.04332 -0.03581 68 2PY -0.06655 -0.02727 0.07022 0.09701 0.10491 69 2PZ -0.19777 -0.09890 0.23131 -0.07923 0.06487 70 3S -0.09785 -0.00940 0.17549 0.51301 0.46442 71 3PX 0.16627 0.16669 -0.37641 -0.06522 -0.12754 72 3PY -0.06772 -0.00776 0.21102 0.23037 0.23564 73 3PZ -0.13205 -0.10758 0.15576 -0.15867 -0.12405 74 4XX -0.01093 0.00742 -0.00211 -0.00634 -0.01310 75 4YY -0.00047 -0.00139 -0.00199 0.00074 0.00054 76 4ZZ 0.01342 0.00074 -0.00930 -0.00030 -0.00215 77 4XY -0.01251 -0.01297 -0.01127 0.00282 0.00087 78 4XZ 0.00004 -0.01006 -0.00282 -0.00198 -0.00465 79 4YZ 0.01075 0.01226 0.01052 0.00173 -0.00002 80 8 H 1S 0.02358 -0.03599 -0.06713 -0.00916 -0.03307 81 2S 0.06076 -0.08265 -0.30350 -0.61192 -0.55522 82 9 C 1S 0.01540 0.01241 0.04282 -0.03551 0.05567 83 2S -0.03326 -0.03704 -0.09881 0.06351 -0.11728 84 2PX 0.21219 0.14564 0.24294 -0.04331 0.03559 85 2PY 0.06644 0.02679 0.07029 -0.09704 0.10476 86 2PZ -0.19690 -0.09754 -0.23191 -0.07924 -0.06587 87 3S -0.09780 -0.00873 -0.17592 0.51326 -0.46484 88 3PX 0.16575 0.16467 0.37726 -0.06509 0.12589 89 3PY 0.06721 0.00646 0.21103 -0.23037 0.23609 90 3PZ -0.13146 -0.10689 -0.15653 -0.15871 0.12194 91 4XX -0.01085 0.00741 0.00216 -0.00634 0.01317 92 4YY -0.00049 -0.00141 0.00199 0.00073 -0.00062 93 4ZZ 0.01339 0.00070 0.00930 -0.00029 0.00214 94 4XY 0.01255 0.01303 -0.01120 -0.00282 0.00083 95 4XZ -0.00004 -0.01010 0.00277 -0.00197 0.00471 96 4YZ -0.01081 -0.01232 0.01045 -0.00173 -0.00014 97 10 H 1S 0.02304 -0.03639 0.06697 -0.00913 0.03278 98 2S 0.05985 -0.08446 0.30309 -0.61205 0.55270 99 11 H 1S 0.00994 -0.01410 0.01525 -0.03106 0.01494 100 2S 0.00726 -0.06154 0.01891 -0.43933 0.14620 101 12 H 1S 0.01015 -0.01399 -0.01527 -0.03105 -0.01495 102 2S 0.00775 -0.06137 -0.01907 -0.43950 -0.14795 103 13 O 1S -0.00447 0.00324 0.01725 0.00686 0.04738 104 2S 0.00547 -0.00125 -0.03495 -0.00027 -0.08520 105 2PX -0.15767 -0.03373 0.06690 0.00118 -0.01797 106 2PY 0.01643 0.00718 0.04072 0.00027 0.07628 107 2PZ 0.22818 0.08517 -0.07209 0.02206 -0.01663 108 3S 0.01833 -0.05536 -0.11891 -0.09203 -0.47626 109 3PX -0.13785 -0.02817 0.04507 0.01873 -0.09666 110 3PY 0.02164 0.02268 0.03194 -0.02893 0.13472 111 3PZ 0.18774 0.09222 -0.10345 0.03325 -0.01850 112 4XX -0.00404 -0.00166 0.01855 0.00835 0.02605 113 4YY -0.00253 0.00199 0.00010 0.00586 0.00078 114 4ZZ -0.00013 0.00504 -0.00518 0.00616 0.01170 115 4XY 0.00712 -0.00056 -0.00179 -0.00427 0.00240 116 4XZ -0.00122 0.00053 0.00292 0.00252 0.00580 117 4YZ -0.00381 0.00122 0.00134 -0.00270 -0.00048 118 14 C 1S 0.01259 0.00370 0.00001 -0.02421 -0.00004 119 2S -0.03915 -0.00989 -0.00003 0.04996 0.00007 120 2PX 0.06704 -0.00599 -0.00003 -0.00154 0.00027 121 2PY -0.00018 -0.00034 0.11140 0.00001 0.23891 122 2PZ -0.05253 0.01233 0.00001 0.01881 0.00022 123 3S -0.04482 -0.01620 -0.00006 0.26758 0.00104 124 3PX -0.03405 -0.01227 -0.00008 0.04387 0.00075 125 3PY -0.00022 -0.00054 0.17661 0.00000 0.61376 126 3PZ 0.02465 -0.01997 -0.00011 0.07390 0.00036 127 4XX 0.01673 0.00258 0.00000 -0.00503 0.00001 128 4YY -0.00644 -0.00085 0.00000 -0.00201 -0.00001 129 4ZZ -0.00611 0.00134 0.00000 -0.00246 -0.00001 130 4XY -0.00002 -0.00004 0.01134 0.00000 0.01855 131 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00001 132 4YZ 0.00004 0.00002 -0.00442 0.00000 0.00614 133 15 H 1S 0.10158 0.00931 0.00003 -0.00454 0.00003 134 2S 0.20299 0.04201 0.00010 -0.11454 -0.00076 135 16 H 1S -0.06863 -0.00371 -0.00001 -0.01649 0.00002 136 2S -0.08058 -0.00149 0.00008 -0.25710 -0.00113 137 17 O 1S -0.00437 0.00336 -0.01723 0.00686 -0.04761 138 2S 0.00525 -0.00152 0.03496 -0.00024 0.08562 139 2PX -0.15671 -0.03321 -0.06709 0.00118 0.01718 140 2PY -0.01664 -0.00741 0.04077 -0.00028 0.07684 141 2PZ 0.22716 0.08466 0.07246 0.02207 0.01629 142 3S 0.01771 -0.05608 0.11866 -0.09211 0.47890 143 3PX -0.13713 -0.02784 -0.04528 0.01875 0.09533 144 3PY -0.02185 -0.02286 0.03192 0.02890 0.13582 145 3PZ 0.18692 0.09158 0.10386 0.03329 0.01773 146 4XX -0.00399 -0.00155 -0.01856 0.00836 -0.02611 147 4YY -0.00254 0.00198 -0.00009 0.00587 -0.00081 148 4ZZ -0.00013 0.00500 0.00520 0.00616 -0.01174 149 4XY -0.00709 0.00057 -0.00178 0.00426 0.00240 150 4XZ -0.00125 0.00053 -0.00291 0.00251 -0.00575 151 4YZ 0.00377 -0.00123 0.00133 0.00270 -0.00050 152 18 C 1S -0.01248 0.00840 0.01425 -0.05480 -0.02453 153 2S 0.02805 -0.02002 -0.02706 0.07344 0.02658 154 2PX 0.04491 -0.00869 -0.03095 -0.02561 0.01265 155 2PY 0.00146 0.02701 -0.02451 0.06458 0.06922 156 2PZ 0.02134 -0.03607 -0.04205 -0.12773 -0.00614 157 3S 0.08879 -0.04282 -0.14092 0.81107 0.42409 158 3PX 0.00919 -0.01191 -0.00954 -0.07719 -0.03675 159 3PY 0.02214 0.01288 -0.05871 0.21401 0.15247 160 3PZ 0.02223 -0.05427 -0.04681 -0.32538 -0.01185 161 4XX -0.00543 0.01872 0.00165 -0.00644 -0.01580 162 4YY 0.00281 -0.00610 -0.00040 0.00136 0.00290 163 4ZZ 0.00255 -0.01173 0.00111 -0.00735 0.00781 164 4XY 0.00047 0.00092 -0.00141 0.00219 -0.00008 165 4XZ 0.00228 0.00407 -0.00230 0.00374 -0.00007 166 4YZ 0.00073 -0.00588 -0.00176 0.00939 0.00336 167 19 H 1S -0.02512 0.05664 0.00856 -0.01521 -0.06018 168 2S -0.07278 0.17598 0.08862 -0.38039 -0.34903 169 20 H 1S 0.00803 -0.02721 0.00739 -0.03819 0.02875 170 2S -0.00106 -0.12765 0.03784 -0.80725 -0.15967 171 21 C 1S -0.01257 0.00846 -0.01420 -0.05478 0.02486 172 2S 0.02815 -0.02013 0.02695 0.07343 -0.02701 173 2PX 0.04432 -0.00889 0.03101 -0.02569 -0.01133 174 2PY -0.00130 -0.02685 -0.02460 -0.06482 0.06950 175 2PZ 0.02187 -0.03625 0.04186 -0.12757 0.00578 176 3S 0.08988 -0.04338 0.14066 0.81053 -0.42955 177 3PX 0.00900 -0.01220 0.00961 -0.07755 0.04050 178 3PY -0.02187 -0.01244 -0.05870 -0.21472 0.15432 179 3PZ 0.02256 -0.05446 0.04658 -0.32492 0.01086 180 4XX -0.00528 0.01872 -0.00153 -0.00643 0.01591 181 4YY 0.00277 -0.00610 0.00036 0.00134 -0.00292 182 4ZZ 0.00242 -0.01172 -0.00118 -0.00733 -0.00783 183 4XY -0.00043 -0.00088 -0.00141 -0.00219 0.00001 184 4XZ 0.00229 0.00403 0.00233 0.00375 -0.00002 185 4YZ -0.00074 0.00588 -0.00172 -0.00941 0.00330 186 22 H 1S 0.00733 -0.02709 -0.00757 -0.03822 -0.02894 187 2S -0.00223 -0.12721 -0.03866 -0.80713 0.16003 188 23 H 1S -0.02427 0.05663 -0.00820 -0.01518 0.06074 189 2S -0.07174 0.17625 -0.08743 -0.38020 0.35701 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11965 0.13058 0.13383 0.14566 1 1 C 1S -0.01389 0.03206 0.02478 0.00698 0.00054 2 2S 0.02316 -0.05366 -0.02330 -0.00432 0.01583 3 2PX 0.05267 -0.07380 -0.01651 0.10047 -0.15144 4 2PY 0.00392 -0.07121 -0.06051 -0.03912 -0.03844 5 2PZ 0.02472 -0.10527 -0.09655 -0.08516 0.01511 6 3S 0.16891 -0.61252 -0.45515 -0.15620 -0.26821 7 3PX 0.08388 -0.08244 -0.08787 0.10812 -0.25755 8 3PY 0.04204 -0.22539 -0.11345 0.09464 0.05013 9 3PZ 0.04959 -0.22003 -0.18135 -0.22169 0.04459 10 4XX -0.00473 0.00251 0.00057 0.00572 0.00038 11 4YY 0.00295 -0.00253 0.00088 -0.00495 -0.00778 12 4ZZ -0.00335 0.00060 0.00588 0.00181 0.00590 13 4XY -0.00458 0.00163 0.00314 0.00429 -0.00404 14 4XZ 0.00050 0.00226 0.00385 0.00438 -0.00350 15 4YZ -0.00340 0.00883 0.01199 -0.00336 0.00297 16 2 C 1S 0.00069 0.01268 0.02936 0.03309 0.00934 17 2S -0.00696 -0.02565 -0.04279 -0.04899 -0.01077 18 2PX 0.00341 -0.05744 -0.02785 -0.10623 0.09208 19 2PY 0.03204 -0.05312 -0.09089 -0.11855 -0.12989 20 2PZ 0.02888 0.00679 0.00154 0.06324 -0.06806 21 3S 0.03740 -0.13455 -0.42152 -0.60952 -0.21510 22 3PX -0.10366 -0.09739 -0.04150 -0.20821 0.16291 23 3PY 0.12142 -0.17150 -0.28528 -0.36174 -0.41712 24 3PZ 0.08857 0.14293 0.09952 -0.05596 -0.06557 25 4XX -0.00619 -0.00253 -0.00027 0.01177 -0.00481 26 4YY 0.00154 0.00836 0.01058 -0.00098 0.00371 27 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 0.00139 28 4XY -0.00609 -0.00279 -0.00007 -0.00301 0.01103 29 4XZ -0.00077 -0.00456 -0.00074 -0.00074 -0.00221 30 4YZ 0.00884 -0.00204 -0.00200 -0.00261 -0.00308 31 3 C 1S 0.00078 0.01271 0.02933 -0.03314 -0.00917 32 2S -0.00717 -0.02569 -0.04277 0.04905 0.01045 33 2PX 0.00215 -0.05730 -0.02769 0.10631 -0.09225 34 2PY -0.03265 0.05335 0.09084 -0.11848 -0.12966 35 2PZ 0.02988 0.00662 0.00130 -0.06320 0.06834 36 3S 0.03723 -0.13525 -0.42079 0.61012 0.21290 37 3PX -0.10467 -0.09744 -0.04131 0.20886 -0.16363 38 3PY -0.12244 0.17226 0.28550 -0.36145 -0.41586 39 3PZ 0.09095 0.14218 0.09898 0.05653 0.06631 40 4XX -0.00613 -0.00254 -0.00028 -0.01178 0.00479 41 4YY 0.00151 0.00837 0.01058 0.00097 -0.00368 42 4ZZ 0.00385 -0.00194 -0.00336 0.00412 -0.00136 43 4XY 0.00613 0.00276 0.00004 -0.00301 0.01108 44 4XZ -0.00069 -0.00459 -0.00074 0.00075 0.00219 45 4YZ -0.00887 0.00204 0.00200 -0.00260 -0.00309 46 4 C 1S -0.01375 0.03205 0.02474 -0.00694 -0.00054 47 2S 0.02288 -0.05364 -0.02320 0.00433 -0.01582 48 2PX 0.05418 -0.07418 -0.01673 -0.10058 0.15145 49 2PY -0.00401 0.07112 0.06035 -0.03905 -0.03828 50 2PZ 0.02411 -0.10532 -0.09643 0.08505 -0.01530 51 3S 0.16724 -0.61254 -0.45481 0.15513 0.26817 52 3PX 0.08642 -0.08333 -0.08817 -0.10841 0.25755 53 3PY -0.04157 0.22494 0.11295 0.09515 0.05002 54 3PZ 0.04846 -0.22047 -0.18068 0.22140 -0.04488 55 4XX -0.00470 0.00251 0.00057 -0.00573 -0.00036 56 4YY 0.00302 -0.00257 0.00085 0.00496 0.00778 57 4ZZ -0.00343 0.00062 0.00591 -0.00180 -0.00592 58 4XY 0.00452 -0.00161 -0.00314 0.00427 -0.00403 59 4XZ 0.00052 0.00226 0.00386 -0.00438 0.00348 60 4YZ 0.00343 -0.00883 -0.01199 -0.00338 0.00292 61 5 H 1S -0.01648 0.02477 0.05261 0.01457 -0.00736 62 2S -0.24889 0.75312 0.57875 0.20893 0.19673 63 6 H 1S -0.01646 0.02475 0.05261 -0.01455 0.00742 64 2S -0.24835 0.75361 0.57789 -0.20788 -0.19635 65 7 C 1S 0.01720 -0.01322 -0.02092 0.03535 0.01285 66 2S -0.05229 -0.00317 0.05866 -0.04744 -0.00540 67 2PX -0.07304 -0.07866 0.02197 -0.07297 0.23386 68 2PY 0.01097 0.06197 0.03942 -0.01372 0.04611 69 2PZ -0.13435 -0.06395 -0.05421 0.17407 -0.03218 70 3S -0.07675 0.37205 0.28535 -0.59115 -0.34534 71 3PX -0.28584 -0.09078 -0.03638 0.03172 0.45554 72 3PY -0.05883 0.20008 0.14666 -0.06465 0.27765 73 3PZ -0.28751 -0.14052 -0.10138 0.54819 0.03859 74 4XX 0.00940 0.00467 -0.00385 0.00531 0.00111 75 4YY -0.01160 -0.00397 0.00449 0.00682 0.00837 76 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 0.00141 77 4XY 0.01160 0.00848 0.00100 -0.00189 0.01040 78 4XZ 0.01185 0.00134 -0.00165 0.00688 -0.00629 79 4YZ 0.01586 0.00297 0.00351 0.00924 0.00103 80 8 H 1S -0.03764 -0.02224 -0.01705 0.00599 -0.02927 81 2S -0.34171 -0.47011 -0.37490 0.74628 0.07384 82 9 C 1S 0.01683 -0.01309 -0.02092 -0.03528 -0.01298 83 2S -0.05149 -0.00343 0.05865 0.04730 0.00564 84 2PX -0.07336 -0.07871 0.02233 0.07284 -0.23327 85 2PY -0.01183 -0.06183 -0.03956 -0.01372 0.04598 86 2PZ -0.13376 -0.06381 -0.05433 -0.17424 0.03290 87 3S -0.07375 0.37077 0.28538 0.59036 0.34629 88 3PX -0.28684 -0.09062 -0.03572 -0.03196 -0.45406 89 3PY 0.05701 -0.19960 -0.14717 -0.06451 0.27737 90 3PZ -0.28809 -0.13969 -0.10171 -0.54863 -0.03694 91 4XX 0.00931 0.00470 -0.00385 -0.00529 -0.00115 92 4YY -0.01160 -0.00396 0.00450 -0.00683 -0.00836 93 4ZZ -0.00144 -0.00129 -0.00116 0.00195 -0.00141 94 4XY -0.01160 -0.00848 -0.00102 -0.00189 0.01043 95 4XZ 0.01182 0.00136 -0.00166 -0.00685 0.00626 96 4YZ -0.01586 -0.00298 -0.00351 0.00922 0.00116 97 10 H 1S -0.03791 -0.02218 -0.01711 -0.00599 0.02957 98 2S -0.34542 -0.46844 -0.37544 -0.74621 -0.07194 99 11 H 1S 0.00511 0.02756 0.03575 0.00927 -0.03396 100 2S -0.10633 0.34581 0.59674 -0.69733 -0.59228 101 12 H 1S 0.00524 0.02756 0.03574 -0.00928 0.03404 102 2S -0.10523 0.34477 0.59703 0.69716 0.59496 103 13 O 1S -0.03311 0.00752 0.00922 0.00795 0.05798 104 2S 0.05690 -0.01021 0.00266 -0.00236 -0.07435 105 2PX -0.12563 -0.01542 -0.02855 -0.00991 -0.13073 106 2PY -0.04992 0.00433 0.01256 -0.00682 0.06181 107 2PZ -0.06861 -0.01373 0.01906 -0.07483 0.03532 108 3S 0.39009 -0.12565 -0.13457 -0.15683 -0.76495 109 3PX -0.19616 0.02354 -0.07903 0.00783 -0.18076 110 3PY -0.11289 0.04970 0.01395 0.04116 0.18685 111 3PZ -0.12226 0.03485 0.01686 -0.09070 0.05703 112 4XX -0.01121 -0.00456 0.01302 0.00729 0.02298 113 4YY -0.00519 -0.00070 0.00833 0.00477 0.01416 114 4ZZ -0.00704 0.00601 0.00609 -0.00122 0.02702 115 4XY 0.00012 -0.00287 -0.00520 -0.00271 0.00144 116 4XZ 0.00286 -0.00842 0.00776 -0.00386 0.00707 117 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00260 118 14 C 1S -0.00316 0.05428 -0.10122 0.00010 0.00007 119 2S 0.00895 -0.08099 0.16327 -0.00014 -0.00015 120 2PX 0.02709 -0.21283 0.19167 -0.00013 0.00016 121 2PY -0.00097 0.00007 -0.00025 0.06779 0.30596 122 2PZ 0.00870 -0.11631 0.03259 -0.00009 0.00068 123 3S 0.06196 -0.97852 1.52592 -0.00155 -0.00022 124 3PX 0.06515 -0.63858 0.48903 -0.00030 0.00035 125 3PY -0.00244 0.00027 -0.00062 0.13613 0.81916 126 3PZ 0.00325 -0.33984 0.10246 -0.00024 0.00182 127 4XX 0.00533 0.00214 -0.00665 0.00001 0.00001 128 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00005 129 4ZZ 0.00111 0.01277 -0.01111 0.00001 -0.00005 130 4XY -0.00007 0.00001 -0.00001 0.00363 0.01786 131 4XZ 0.00215 -0.00488 0.00183 0.00001 -0.00001 132 4YZ -0.00002 0.00001 -0.00001 -0.00547 0.01540 133 15 H 1S 0.01690 0.04024 -0.03995 0.00004 0.00003 134 2S -0.05513 0.79020 -1.13747 0.00085 0.00126 135 16 H 1S 0.02151 0.03790 -0.05357 0.00007 -0.00022 136 2S -0.02163 1.01271 -0.97441 0.00115 -0.00243 137 17 O 1S -0.03275 0.00745 0.00932 -0.00803 -0.05791 138 2S 0.05625 -0.01009 0.00253 0.00245 0.07426 139 2PX -0.12587 -0.01544 -0.02876 0.00980 0.13154 140 2PY 0.04931 -0.00421 -0.01269 -0.00661 0.06207 141 2PZ -0.06880 -0.01384 0.01914 0.07475 -0.03505 142 3S 0.38630 -0.12503 -0.13576 0.15775 0.76385 143 3PX -0.19704 0.02367 -0.07934 -0.00798 0.18216 144 3PY 0.11176 -0.04952 -0.01428 0.04150 0.18722 145 3PZ -0.12248 0.03471 0.01702 0.09061 -0.05673 146 4XX -0.01100 -0.00459 0.01306 -0.00732 -0.02294 147 4YY -0.00518 -0.00069 0.00835 -0.00479 -0.01414 148 4ZZ -0.00695 0.00599 0.00613 0.00118 -0.02699 149 4XY -0.00014 0.00287 0.00520 -0.00271 0.00139 150 4XZ 0.00291 -0.00843 0.00777 0.00385 -0.00704 151 4YZ -0.00216 0.00109 -0.00023 -0.00053 -0.00257 152 18 C 1S 0.03729 -0.00452 -0.00011 0.05302 -0.02586 153 2S -0.04934 -0.01083 -0.00894 -0.03704 0.04200 154 2PX 0.17726 0.00093 0.01689 0.01332 0.01076 155 2PY -0.03698 0.02100 0.01260 -0.02184 -0.05928 156 2PZ -0.04573 -0.09454 -0.03332 0.12566 -0.01944 157 3S -0.61043 0.20340 0.10588 -1.06571 0.28351 158 3PX 0.50216 0.04412 0.02193 0.03271 -0.03772 159 3PY -0.19797 0.09705 0.09894 0.15745 -0.09406 160 3PZ -0.14650 -0.25383 -0.09435 0.36910 -0.11337 161 4XX 0.01391 -0.00188 -0.00191 -0.00087 0.00496 162 4YY -0.00152 -0.00272 -0.00097 0.00549 -0.01000 163 4ZZ -0.00325 0.00171 0.00368 0.00709 -0.00090 164 4XY -0.01043 -0.00388 -0.00526 -0.00117 0.00026 165 4XZ -0.00727 0.00488 0.00346 -0.00107 0.00277 166 4YZ 0.00675 0.00113 -0.00426 0.00406 -0.00399 167 19 H 1S 0.07145 0.00054 -0.00345 -0.00933 0.01445 168 2S 1.01836 0.05213 0.03084 0.22140 -0.01283 169 20 H 1S -0.03537 -0.01134 0.00885 0.01977 -0.00611 170 2S -0.07350 -0.38703 -0.13290 0.74383 -0.18076 171 21 C 1S 0.03709 -0.00439 -0.00014 -0.05306 0.02584 172 2S -0.04911 -0.01093 -0.00889 0.03705 -0.04192 173 2PX 0.17728 0.00080 0.01680 -0.01355 -0.01002 174 2PY 0.03632 -0.02103 -0.01267 -0.02212 -0.05919 175 2PZ -0.04605 -0.09429 -0.03331 -0.12581 0.01889 176 3S -0.60702 0.20105 0.10632 1.06681 -0.28340 177 3PX 0.50140 0.04373 0.02151 -0.03322 0.03941 178 3PY 0.19623 -0.09742 -0.09898 0.15648 -0.09425 179 3PZ -0.14795 -0.25315 -0.09434 -0.36971 0.11152 180 4XX 0.01378 -0.00186 -0.00191 0.00088 -0.00497 181 4YY -0.00151 -0.00271 -0.00096 -0.00549 0.01003 182 4ZZ -0.00318 0.00171 0.00365 -0.00711 0.00088 183 4XY 0.01042 0.00390 0.00526 -0.00117 0.00029 184 4XZ -0.00730 0.00488 0.00346 0.00108 -0.00276 185 4YZ -0.00677 -0.00112 0.00427 0.00406 -0.00403 186 22 H 1S -0.03516 -0.01134 0.00884 -0.01977 0.00588 187 2S -0.07528 -0.38554 -0.13308 -0.74479 0.17748 188 23 H 1S 0.07098 0.00062 -0.00345 0.00929 -0.01430 189 2S 1.01537 0.05284 0.03042 -0.22195 0.01568 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01637 -0.04666 -0.02158 0.03045 0.01239 2 2S 0.01236 0.06384 0.03359 -0.05119 0.02396 3 2PX 0.00440 0.02729 -0.01584 0.00057 -0.03373 4 2PY 0.03533 0.05584 0.03157 -0.05937 -0.03646 5 2PZ 0.00902 0.08496 0.00794 -0.01675 -0.08883 6 3S 0.33002 0.90877 0.32010 -0.52008 -0.33786 7 3PX 0.03757 0.13761 -0.00779 0.02170 -0.08939 8 3PY 0.18530 0.00809 0.13086 -0.27146 -0.13071 9 3PZ 0.03105 0.32705 -0.01885 -0.02299 -0.14756 10 4XX 0.00118 -0.00187 -0.00198 0.00391 -0.00258 11 4YY 0.00077 0.00017 0.00343 -0.00458 0.00517 12 4ZZ -0.00533 -0.00327 -0.00519 0.00217 0.00788 13 4XY -0.00298 0.00103 0.00292 -0.00875 0.00001 14 4XZ -0.00499 -0.00127 -0.00381 0.00321 0.00112 15 4YZ 0.00218 0.00104 -0.00156 -0.00328 0.00655 16 2 C 1S 0.03874 -0.02854 0.04009 -0.07665 -0.01473 17 2S -0.06676 0.02458 -0.04731 0.08641 0.03582 18 2PX -0.03528 0.03412 0.03601 -0.11280 -0.00577 19 2PY -0.03027 0.14301 -0.00853 0.06736 0.00097 20 2PZ 0.03305 -0.05728 0.03566 -0.03721 -0.02007 21 3S -0.55903 0.60886 -0.70074 1.35411 0.17751 22 3PX -0.14181 0.00663 0.14191 -0.28899 -0.01960 23 3PY -0.20761 0.38587 0.01313 0.23090 0.04197 24 3PZ 0.02833 -0.27396 0.09480 -0.10273 -0.03335 25 4XX 0.00246 -0.00114 0.00289 -0.00416 -0.01037 26 4YY -0.00341 -0.00825 -0.00322 -0.00281 0.00552 27 4ZZ 0.00725 0.00254 0.00817 -0.00838 0.00292 28 4XY -0.00534 -0.00537 -0.00066 -0.00396 -0.00651 29 4XZ 0.00004 0.00375 0.00168 -0.00431 0.00254 30 4YZ 0.00442 -0.00873 0.00161 -0.00136 -0.00438 31 3 C 1S 0.03877 0.02871 0.03998 -0.07659 -0.01474 32 2S -0.06682 -0.02474 -0.04717 0.08633 0.03566 33 2PX -0.03475 -0.03415 0.03611 -0.11287 -0.00556 34 2PY 0.03072 0.14319 0.00820 -0.06740 -0.00103 35 2PZ 0.03264 0.05723 0.03553 -0.03696 -0.02038 36 3S -0.55931 -0.61178 -0.69913 1.35317 0.17889 37 3PX -0.14118 -0.00666 0.14186 -0.28899 -0.01989 38 3PY 0.20932 0.38669 -0.01450 -0.23088 -0.04114 39 3PZ 0.02765 0.27386 0.09406 -0.10176 -0.03446 40 4XX 0.00243 0.00112 0.00289 -0.00416 -0.01038 41 4YY -0.00339 0.00825 -0.00324 -0.00280 0.00551 42 4ZZ 0.00727 -0.00248 0.00817 -0.00837 0.00292 43 4XY 0.00529 -0.00536 0.00068 0.00396 0.00650 44 4XZ 0.00003 -0.00372 0.00168 -0.00431 0.00255 45 4YZ -0.00440 -0.00873 -0.00159 0.00134 0.00441 46 4 C 1S -0.01639 0.04663 -0.02162 0.03050 0.01218 47 2S 0.01245 -0.06363 0.03360 -0.05125 0.02432 48 2PX 0.00370 -0.02748 -0.01568 0.00052 -0.03382 49 2PY -0.03517 0.05573 -0.03168 0.05936 0.03627 50 2PZ 0.00921 -0.08532 0.00808 -0.01697 -0.08855 51 3S 0.32911 -0.90871 0.32190 -0.52142 -0.33523 52 3PX 0.03660 -0.13795 -0.00760 0.02141 -0.08903 53 3PY -0.18564 0.00739 -0.13057 0.27140 0.12986 54 3PZ 0.03178 -0.32760 -0.01876 -0.02372 -0.14587 55 4XX 0.00118 0.00186 -0.00199 0.00390 -0.00258 56 4YY 0.00073 -0.00014 0.00344 -0.00456 0.00512 57 4ZZ -0.00530 0.00328 -0.00519 0.00216 0.00789 58 4XY 0.00299 0.00103 -0.00293 0.00876 -0.00002 59 4XZ -0.00502 0.00126 -0.00382 0.00320 0.00111 60 4YZ -0.00221 0.00101 0.00155 0.00330 -0.00656 61 5 H 1S -0.01824 -0.02211 -0.02948 0.00963 0.03456 62 2S -0.27539 -0.76852 -0.23375 0.42924 0.44916 63 6 H 1S -0.01831 0.02219 -0.02949 0.00963 0.03445 64 2S -0.27504 0.76916 -0.23445 0.43018 0.44602 65 7 C 1S -0.02119 0.02748 0.02066 -0.01729 0.04293 66 2S 0.02509 -0.04264 -0.03553 0.03951 -0.05426 67 2PX 0.12015 0.09865 -0.00900 0.09306 -0.01719 68 2PY 0.00860 0.00984 -0.05530 0.04552 -0.10257 69 2PZ 0.16130 0.05960 0.03301 0.09173 0.04310 70 3S 0.21122 -0.33659 -0.28762 0.16515 -0.81824 71 3PX 0.35825 0.27915 -0.01157 0.20679 -0.05524 72 3PY 0.10483 -0.11365 -0.09379 0.06282 -0.41635 73 3PZ 0.39001 0.26579 0.08930 0.18720 0.11478 74 4XX -0.00626 0.00132 0.00262 -0.00337 0.00193 75 4YY 0.00760 0.01121 0.00107 0.00394 -0.00583 76 4ZZ -0.00234 0.00078 0.00287 0.00047 0.00629 77 4XY -0.00774 0.00447 -0.00420 -0.01254 0.00307 78 4XZ -0.01023 -0.00104 0.00207 -0.00986 0.01424 79 4YZ -0.02215 0.00516 0.00049 -0.01221 -0.00691 80 8 H 1S 0.04310 0.00074 0.02142 0.03364 0.07039 81 2S 0.40048 0.48836 0.35802 0.12592 0.82318 82 9 C 1S -0.02121 -0.02732 0.02072 -0.01738 0.04306 83 2S 0.02519 0.04246 -0.03568 0.03968 -0.05442 84 2PX 0.12144 -0.09875 -0.00910 0.09307 -0.01658 85 2PY -0.00872 0.01020 0.05544 -0.04552 0.10251 86 2PZ 0.16096 -0.05948 0.03314 0.09162 0.04345 87 3S 0.21061 0.33374 -0.28767 0.16631 -0.82072 88 3PX 0.36048 -0.27954 -0.01153 0.20659 -0.05341 89 3PY -0.10593 -0.11238 0.09473 -0.06276 0.41590 90 3PZ 0.38951 -0.26540 0.08990 0.18665 0.11662 91 4XX -0.00626 -0.00131 0.00263 -0.00339 0.00195 92 4YY 0.00764 -0.01123 0.00107 0.00393 -0.00577 93 4ZZ -0.00235 -0.00076 0.00287 0.00046 0.00628 94 4XY 0.00769 0.00446 0.00421 0.01253 -0.00309 95 4XZ -0.01026 0.00110 0.00209 -0.00987 0.01423 96 4YZ 0.02215 0.00519 -0.00050 0.01222 0.00689 97 10 H 1S 0.04294 -0.00048 0.02147 0.03361 0.07031 98 2S 0.39983 -0.48555 0.35913 0.12492 0.82569 99 11 H 1S -0.00672 0.05589 -0.00753 -0.03196 0.01179 100 2S 0.46607 0.83361 0.25391 -0.79404 -0.11442 101 12 H 1S -0.00689 -0.05580 -0.00735 -0.03200 0.01188 102 2S 0.46394 -0.83179 0.25665 -0.79494 -0.11455 103 13 O 1S 0.04114 0.02945 0.00057 0.02128 -0.06026 104 2S -0.06277 -0.02354 -0.00539 -0.03268 0.07911 105 2PX 0.14700 -0.09041 -0.05073 0.07108 0.00182 106 2PY 0.05470 0.04916 0.02097 0.03337 -0.15650 107 2PZ 0.06696 -0.00672 0.04671 0.10606 -0.04962 108 3S -0.52424 -0.45328 -0.01387 -0.27141 0.82434 109 3PX 0.28407 -0.11373 -0.10738 0.12234 -0.00546 110 3PY 0.13661 0.13142 0.05295 0.05429 -0.33487 111 3PZ 0.11150 -0.02695 0.11833 0.18251 -0.11763 112 4XX 0.01223 0.01946 -0.00114 0.01187 -0.02089 113 4YY 0.00951 0.01025 0.00076 0.00216 -0.01451 114 4ZZ 0.01403 0.01679 -0.00634 0.00637 -0.02868 115 4XY 0.00208 0.00140 -0.00255 0.00071 0.01101 116 4XZ -0.00271 0.00321 -0.00602 0.00125 0.00632 117 4YZ -0.00644 -0.00310 0.00907 0.00285 0.00412 118 14 C 1S 0.00448 0.00009 -0.00745 -0.00629 0.07047 119 2S -0.01556 -0.00015 0.00245 -0.00616 -0.10514 120 2PX -0.07330 0.00049 0.12430 0.12096 0.19820 121 2PY -0.00076 0.17783 0.00004 0.00008 -0.00045 122 2PZ 0.13020 -0.00006 -0.41341 -0.16520 0.12574 123 3S -0.06046 -0.00064 0.09745 0.12781 -0.79489 124 3PX -0.17873 0.00129 0.28622 0.24418 0.66033 125 3PY -0.00223 0.51172 0.00024 0.00012 -0.00151 126 3PZ 0.35645 0.00000 -1.09164 -0.39717 0.46902 127 4XX -0.00247 0.00002 -0.00340 -0.00690 0.01578 128 4YY 0.00944 0.00002 -0.00478 0.00670 0.00932 129 4ZZ -0.00309 -0.00003 0.00820 -0.00365 -0.01765 130 4XY -0.00005 0.01323 0.00000 0.00000 -0.00003 131 4XZ -0.00537 0.00002 0.00770 0.00050 0.01197 132 4YZ -0.00004 0.00807 0.00000 0.00000 -0.00003 133 15 H 1S -0.00239 -0.00002 -0.04750 -0.03538 0.00265 134 2S 0.48074 -0.00099 -1.27665 -0.69098 0.15182 135 16 H 1S -0.04090 -0.00002 0.06371 -0.01913 -0.02195 136 2S -0.43808 0.00022 1.33799 0.40621 -0.24585 137 17 O 1S 0.04144 -0.02965 0.00053 0.02127 -0.06004 138 2S -0.06316 0.02380 -0.00531 -0.03267 0.07892 139 2PX 0.14635 0.09031 -0.05074 0.07117 0.00133 140 2PY -0.05503 0.04980 -0.02094 -0.03338 0.15629 141 2PZ 0.06721 0.00656 0.04661 0.10615 -0.04965 142 3S -0.52808 0.45585 -0.01348 -0.27118 0.82088 143 3PX 0.28306 0.11340 -0.10724 0.12245 -0.00609 144 3PY -0.13759 0.13256 -0.05288 -0.05421 0.33406 145 3PZ 0.11184 0.02664 0.11817 0.18257 -0.11770 146 4XX 0.01234 -0.01952 -0.00115 0.01187 -0.02077 147 4YY 0.00957 -0.01029 0.00076 0.00214 -0.01443 148 4ZZ 0.01417 -0.01689 -0.00634 0.00638 -0.02857 149 4XY -0.00209 0.00137 0.00255 -0.00072 -0.01102 150 4XZ -0.00267 -0.00319 -0.00603 0.00125 0.00634 151 4YZ 0.00644 -0.00314 -0.00907 -0.00285 -0.00411 152 18 C 1S -0.01071 0.05979 -0.03684 0.05109 -0.02100 153 2S 0.02898 -0.06963 0.04102 -0.04440 0.02069 154 2PX 0.16779 0.00201 0.04063 0.02763 -0.05113 155 2PY -0.01187 0.10945 0.04010 -0.07665 0.03186 156 2PZ -0.10780 0.02422 -0.01913 -0.08711 -0.11752 157 3S 0.06432 -0.95629 0.64338 -0.93621 0.43914 158 3PX 0.38152 -0.03135 0.19185 -0.05686 -0.02905 159 3PY 0.08450 0.26399 0.22575 -0.37319 0.11515 160 3PZ -0.28465 0.12330 0.02753 -0.31512 -0.33874 161 4XX -0.00288 -0.00091 -0.00004 0.00074 0.00760 162 4YY 0.00660 0.01882 0.00257 -0.00023 -0.00022 163 4ZZ -0.00428 -0.00752 -0.00905 0.01053 -0.01175 164 4XY -0.00818 0.00197 -0.00511 0.00844 0.00144 165 4XZ -0.00306 -0.00185 -0.00616 0.00950 0.00332 166 4YZ 0.00235 0.00190 -0.00157 0.01454 0.00898 167 19 H 1S 0.02808 0.00550 0.02544 -0.01995 0.02739 168 2S 0.59836 0.20437 -0.04735 0.47510 -0.12341 169 20 H 1S -0.02559 -0.01236 -0.01913 -0.01210 -0.06970 170 2S -0.58064 0.31140 -0.39286 0.08147 -0.69688 171 21 C 1S -0.01079 -0.05996 -0.03661 0.05103 -0.02077 172 2S 0.02916 0.06981 0.04073 -0.04431 0.02054 173 2PX 0.16777 -0.00203 0.04072 0.02757 -0.05103 174 2PY 0.01201 0.10921 -0.04028 0.07649 -0.03232 175 2PZ -0.10802 -0.02478 -0.01906 -0.08724 -0.11744 176 3S 0.06496 0.95963 0.64003 -0.93528 0.43446 177 3PX 0.38093 0.03182 0.19248 -0.05717 -0.02935 178 3PY -0.08430 0.26259 -0.22589 0.37244 -0.11702 179 3PZ -0.28560 -0.12472 0.02792 -0.31579 -0.33911 180 4XX -0.00286 0.00092 -0.00005 0.00076 0.00761 181 4YY 0.00656 -0.01880 0.00263 -0.00028 -0.00020 182 4ZZ -0.00428 0.00745 -0.00905 0.01055 -0.01175 183 4XY 0.00817 0.00201 0.00509 -0.00842 -0.00143 184 4XZ -0.00307 0.00184 -0.00618 0.00953 0.00330 185 4YZ -0.00235 0.00193 0.00154 -0.01452 -0.00900 186 22 H 1S -0.02563 0.01212 -0.01912 -0.01216 -0.06977 187 2S -0.58125 -0.31474 -0.39161 0.08084 -0.69650 188 23 H 1S 0.02818 -0.00535 0.02547 -0.01992 0.02745 189 2S 0.59855 -0.20476 -0.04566 0.47490 -0.12174 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21250 0.24290 0.24319 1 1 C 1S -0.01356 -0.08143 0.00847 0.01307 -0.00944 2 2S 0.01511 0.15595 -0.01256 -0.02787 0.01110 3 2PX 0.01888 0.06572 -0.04561 -0.04513 -0.11516 4 2PY -0.02535 0.03860 -0.02359 -0.10404 -0.05743 5 2PZ -0.03703 0.07636 -0.03231 -0.09375 -0.08705 6 3S 0.07313 0.80293 -0.24515 -0.47810 0.31591 7 3PX 0.09681 0.45257 -0.04740 -0.28634 -0.32344 8 3PY -0.04502 0.40620 -0.14573 -0.42061 -0.29766 9 3PZ -0.02030 0.68176 -0.06164 -0.42887 -0.46184 10 4XX -0.00275 0.00136 0.00256 0.00199 -0.00246 11 4YY -0.00809 -0.01526 -0.00035 0.00898 -0.00717 12 4ZZ 0.00074 -0.00357 -0.00316 -0.01467 0.00961 13 4XY 0.00094 0.00452 -0.00132 0.00546 -0.00520 14 4XZ -0.00206 0.00025 -0.00111 -0.00854 -0.00055 15 4YZ 0.00087 0.00606 -0.00085 -0.00959 -0.00309 16 2 C 1S 0.00057 0.05801 -0.01861 0.03418 -0.01277 17 2S -0.01447 -0.11047 0.02458 -0.04006 0.03939 18 2PX 0.00342 -0.02136 -0.01892 0.15875 0.02218 19 2PY -0.07826 -0.07862 0.04639 0.20725 -0.06402 20 2PZ -0.04750 -0.00387 -0.00195 0.12687 -0.04194 21 3S 0.01054 -0.53216 0.30018 -0.60654 -0.05839 22 3PX -0.26928 -0.18449 0.08891 0.65804 0.00556 23 3PY -0.34024 -0.71490 0.20101 1.01432 -0.18606 24 3PZ -0.01895 -0.06239 0.07220 0.57432 -0.46455 25 4XX -0.00408 0.00397 -0.00436 0.00483 0.00299 26 4YY 0.00063 -0.00247 -0.00223 0.00063 -0.00234 27 4ZZ 0.00294 0.01010 0.00200 -0.00099 -0.00217 28 4XY -0.00898 -0.00171 -0.00236 0.00621 -0.00693 29 4XZ 0.00162 0.00983 -0.00093 -0.00055 0.00083 30 4YZ -0.00411 -0.00892 -0.00327 0.00260 -0.02078 31 3 C 1S -0.00058 -0.05803 -0.01869 0.03533 0.00968 32 2S 0.01445 0.11050 0.02468 -0.04358 -0.03563 33 2PX -0.00347 0.02139 -0.01887 0.15632 -0.03651 34 2PY -0.07822 -0.07859 -0.04664 -0.21207 -0.04504 35 2PZ 0.04765 0.00392 -0.00180 0.13065 0.03015 36 3S -0.01011 0.53235 0.30121 -0.60243 0.11183 37 3PX 0.26906 0.18474 0.08936 0.65594 -0.06549 38 3PY -0.33972 -0.71451 -0.20217 -1.02658 -0.09360 39 3PZ 0.01899 0.06281 0.07306 0.61522 0.40998 40 4XX 0.00409 -0.00398 -0.00438 0.00455 -0.00340 41 4YY -0.00065 0.00246 -0.00223 0.00076 0.00222 42 4ZZ -0.00293 -0.01009 0.00199 -0.00070 0.00230 43 4XY -0.00897 -0.00173 0.00236 -0.00676 -0.00635 44 4XZ -0.00161 -0.00981 -0.00094 -0.00060 -0.00075 45 4YZ -0.00412 -0.00894 0.00324 -0.00447 -0.02043 46 4 C 1S 0.01356 0.08144 0.00863 0.01395 0.00817 47 2S -0.01503 -0.15592 -0.01283 -0.02886 -0.00856 48 2PX -0.01893 -0.06565 -0.04566 -0.03481 0.11896 49 2PY -0.02538 0.03846 0.02350 0.09801 -0.06647 50 2PZ 0.03710 -0.07645 -0.03248 -0.08610 0.09510 51 3S -0.07297 -0.80291 -0.24728 -0.50641 -0.26989 52 3PX -0.09652 -0.45296 -0.04824 -0.25746 0.34829 53 3PY -0.04525 0.40502 0.14605 0.39018 -0.33408 54 3PZ 0.02052 -0.68220 -0.06266 -0.38818 0.49841 55 4XX 0.00275 -0.00137 0.00256 0.00221 0.00229 56 4YY 0.00810 0.01528 -0.00031 0.00965 0.00629 57 4ZZ -0.00073 0.00357 -0.00316 -0.01552 -0.00826 58 4XY 0.00094 0.00450 0.00132 -0.00591 -0.00469 59 4XZ 0.00206 -0.00025 -0.00112 -0.00848 0.00133 60 4YZ 0.00086 0.00604 0.00086 0.00926 -0.00398 61 5 H 1S 0.00211 -0.03998 -0.00956 -0.03831 0.01614 62 2S 0.01996 -1.34335 0.25677 0.80115 0.63819 63 6 H 1S -0.00210 0.04006 -0.00952 -0.03972 -0.01255 64 2S -0.02028 1.34343 0.25886 0.74247 -0.70810 65 7 C 1S -0.05191 -0.00389 0.04851 -0.01547 -0.01140 66 2S 0.07146 0.03041 -0.09888 0.03312 0.03402 67 2PX 0.05299 -0.04197 -0.06687 0.04294 0.02762 68 2PY 0.01396 0.02044 -0.14931 0.03728 0.02945 69 2PZ -0.14395 0.00056 0.03276 0.03164 -0.03857 70 3S 0.84139 -0.21130 -0.67216 0.16083 0.04812 71 3PX -0.08793 -0.06384 -0.07635 -0.00087 0.09257 72 3PY 0.06098 0.31903 -0.25463 0.05082 0.19668 73 3PZ -0.42794 -0.03419 0.02920 0.02193 -0.11316 74 4XX -0.00322 -0.00275 0.00242 -0.00312 -0.00179 75 4YY -0.01198 -0.00214 0.00277 0.00139 0.00166 76 4ZZ -0.00083 0.00234 0.00044 -0.00114 0.00067 77 4XY 0.00185 -0.00138 0.01313 -0.00722 -0.00041 78 4XZ -0.00345 -0.00008 0.00095 -0.00174 -0.00563 79 4YZ -0.00720 -0.00172 0.00854 -0.00384 -0.00242 80 8 H 1S -0.02916 -0.00177 -0.02295 0.00191 -0.01262 81 2S -0.86368 -0.15987 0.59971 -0.09904 -0.26773 82 9 C 1S 0.05190 0.00383 0.04861 -0.01420 0.01265 83 2S -0.07142 -0.03021 -0.09907 0.02959 -0.03668 84 2PX -0.05298 0.04204 -0.06721 0.04003 -0.03139 85 2PY 0.01396 0.02027 0.14959 -0.03448 0.03253 86 2PZ 0.14423 -0.00068 0.03281 0.03563 0.03541 87 3S -0.84162 0.21180 -0.67289 0.15270 -0.06088 88 3PX 0.08819 0.06382 -0.07711 -0.00863 -0.09229 89 3PY 0.06130 0.31896 0.25582 -0.03321 0.19995 90 3PZ 0.42840 0.03391 0.02947 0.03442 0.11048 91 4XX 0.00322 0.00274 0.00243 -0.00292 0.00206 92 4YY 0.01197 0.00214 0.00277 0.00128 -0.00178 93 4ZZ 0.00084 -0.00233 0.00044 -0.00120 -0.00058 94 4XY 0.00185 -0.00136 -0.01312 0.00715 -0.00104 95 4XZ 0.00345 0.00009 0.00098 -0.00120 0.00577 96 4YZ -0.00718 -0.00171 -0.00855 0.00358 -0.00274 97 10 H 1S 0.02921 0.00187 -0.02283 0.00321 0.01240 98 2S 0.86450 0.15922 0.60115 -0.07093 0.27401 99 11 H 1S 0.00846 -0.03279 -0.01913 -0.00757 0.02727 100 2S -0.36700 -1.00398 -0.35841 -0.93543 -0.02288 101 12 H 1S -0.00844 0.03284 -0.01905 -0.00969 -0.02649 102 2S 0.36718 1.00415 -0.35662 -0.92947 0.10746 103 13 O 1S 0.00301 -0.00583 0.03327 0.00506 -0.00204 104 2S -0.00956 0.00177 -0.03143 -0.02472 -0.00372 105 2PX 0.00785 0.03876 -0.16260 0.06903 0.04917 106 2PY 0.02378 -0.01774 0.21556 -0.02178 -0.01215 107 2PZ 0.04724 0.01219 -0.13272 0.01236 0.03815 108 3S -0.00448 0.11826 -0.53551 0.00222 0.05002 109 3PX -0.00138 0.06991 -0.31826 0.08921 0.07786 110 3PY 0.00395 -0.06848 0.47991 -0.03604 -0.04483 111 3PZ 0.07393 0.01853 -0.23582 0.02903 0.07447 112 4XX -0.00325 -0.00255 0.00767 0.00182 -0.00461 113 4YY -0.00283 0.00023 0.01362 -0.00685 -0.00151 114 4ZZ 0.00685 -0.00605 0.01908 -0.00289 -0.00099 115 4XY 0.00373 -0.00212 -0.00367 0.00085 -0.00094 116 4XZ 0.00371 -0.00091 -0.01160 0.00231 0.00065 117 4YZ 0.00212 -0.00104 -0.00748 0.00185 -0.00044 118 14 C 1S 0.00002 0.00011 -0.11819 0.00798 -0.00031 119 2S -0.00006 -0.00016 0.18984 -0.02418 0.00101 120 2PX 0.00009 0.00030 -0.23617 0.03419 -0.00148 121 2PY -0.02596 -0.03022 -0.00007 -0.00269 -0.05927 122 2PZ -0.00006 0.00022 0.00878 0.04430 -0.00203 123 3S -0.00027 -0.00146 1.61132 -0.09472 0.00348 124 3PX 0.00025 0.00103 -0.92927 0.05201 -0.00197 125 3PY 0.01399 -0.21542 0.00031 -0.00914 -0.20272 126 3PZ -0.00015 0.00080 -0.10543 0.11776 -0.00532 127 4XX 0.00000 0.00001 -0.00112 -0.00293 0.00013 128 4YY 0.00001 0.00003 -0.02811 0.00800 -0.00036 129 4ZZ -0.00001 -0.00004 0.02829 -0.00729 0.00032 130 4XY 0.00036 -0.00226 0.00000 -0.00024 -0.00526 131 4XZ 0.00000 0.00001 -0.01328 0.00177 -0.00008 132 4YZ 0.00531 -0.00119 0.00001 0.00003 0.00036 133 15 H 1S -0.00003 -0.00001 0.04473 -0.00890 0.00038 134 2S -0.00025 0.00036 0.01721 0.08203 -0.00366 135 16 H 1S -0.00001 -0.00010 0.04825 -0.02837 0.00128 136 2S 0.00029 -0.00043 -0.49728 -0.11700 0.00562 137 17 O 1S -0.00300 0.00572 0.03317 0.00524 0.00156 138 2S 0.00953 -0.00159 -0.03129 -0.02423 0.00595 139 2PX -0.00771 -0.03850 -0.16273 0.06433 -0.05507 140 2PY 0.02380 -0.01727 -0.21563 0.02071 -0.01396 141 2PZ -0.04716 -0.01208 -0.13285 0.00864 -0.03900 142 3S 0.00446 -0.11655 -0.53397 -0.00294 -0.04961 143 3PX 0.00161 -0.06937 -0.31832 0.08213 -0.08527 144 3PY 0.00400 -0.06735 -0.47980 0.03189 -0.04752 145 3PZ -0.07379 -0.01839 -0.23596 0.02202 -0.07652 146 4XX 0.00326 0.00254 0.00763 0.00226 0.00442 147 4YY 0.00282 -0.00026 0.01360 -0.00665 0.00211 148 4ZZ -0.00685 0.00601 0.01904 -0.00279 0.00124 149 4XY 0.00372 -0.00213 0.00368 -0.00091 -0.00086 150 4XZ -0.00372 0.00094 -0.01160 0.00221 -0.00085 151 4YZ 0.00211 -0.00105 0.00748 -0.00186 -0.00028 152 18 C 1S 0.09116 -0.02789 -0.00938 -0.04193 0.05673 153 2S -0.06287 0.07103 0.00257 0.02538 -0.06420 154 2PX 0.17536 -0.00050 -0.02560 0.09023 -0.20578 155 2PY 0.03145 0.07776 0.01907 0.04855 0.25227 156 2PZ -0.05800 -0.00884 -0.05150 0.06979 0.02025 157 3S -1.81704 0.05359 0.24754 0.94266 -0.94843 158 3PX 0.49528 -0.16659 0.04019 0.60469 -0.83911 159 3PY 0.46479 0.46342 0.02978 0.28218 1.07572 160 3PZ -0.37466 -0.19150 -0.10847 0.64819 0.03255 161 4XX 0.00349 -0.00390 0.00459 -0.01018 -0.00556 162 4YY 0.01318 -0.00021 -0.00160 0.00268 0.02264 163 4ZZ 0.00485 -0.00574 -0.00572 -0.00051 -0.00878 164 4XY 0.00358 -0.00078 0.00327 -0.00871 -0.00608 165 4XZ 0.00232 -0.00509 -0.00017 -0.02466 0.00763 166 4YZ -0.00326 -0.00259 0.00856 -0.01171 -0.00169 167 19 H 1S 0.00809 -0.01989 0.01882 0.03932 -0.05107 168 2S 1.16684 -0.37602 -0.02422 0.09206 -0.96877 169 20 H 1S -0.00078 -0.02878 -0.03636 0.06948 -0.02914 170 2S 0.04277 -0.42263 -0.30425 0.12605 0.14503 171 21 C 1S -0.09119 0.02793 -0.00938 -0.04699 -0.05266 172 2S 0.06296 -0.07104 0.00251 0.03113 0.06159 173 2PX -0.17533 0.00050 -0.02537 0.10910 0.19666 174 2PY 0.03144 0.07781 -0.01896 -0.02636 0.25576 175 2PZ 0.05798 0.00874 -0.05169 0.06677 -0.02701 176 3S 1.81721 -0.05436 0.24836 1.02664 0.85823 177 3PX -0.49531 0.16644 0.04144 0.68198 0.78040 178 3PY 0.46517 0.46399 -0.02896 -0.18574 1.09752 179 3PZ 0.37362 0.19052 -0.10909 0.63922 -0.09297 180 4XX -0.00350 0.00390 0.00460 -0.00972 0.00643 181 4YY -0.01318 0.00020 -0.00164 0.00071 -0.02280 182 4ZZ -0.00485 0.00576 -0.00569 0.00024 0.00882 183 4XY 0.00358 -0.00077 -0.00328 0.00806 -0.00686 184 4XZ -0.00232 0.00509 -0.00017 -0.02527 -0.00536 185 4YZ -0.00325 -0.00258 -0.00857 0.01153 -0.00271 186 22 H 1S 0.00069 0.02881 -0.03636 0.07159 0.02273 187 2S -0.04371 0.42293 -0.30517 0.10605 -0.15488 188 23 H 1S -0.00809 0.01984 0.01892 0.04372 0.04726 189 2S -1.16698 0.37617 -0.02237 0.18100 0.95666 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S 0.02000 0.04507 -0.06150 0.01568 -0.01485 2 2S -0.01991 -0.05042 0.04027 -0.03181 0.00786 3 2PX -0.03749 -0.06486 -0.03415 0.03034 0.01090 4 2PY 0.06416 0.19075 0.04258 0.01181 0.02401 5 2PZ -0.10302 0.02007 -0.14401 0.04122 -0.04375 6 3S -0.47345 -1.31119 2.01338 -0.38721 0.65711 7 3PX -0.21374 -0.24162 -0.29160 0.08831 -0.06454 8 3PY 0.24962 1.30264 0.74002 0.16076 -0.23423 9 3PZ -0.44898 -0.07716 -1.18405 0.20228 -0.43652 10 4XX -0.00194 -0.00435 0.00309 0.00270 -0.00744 11 4YY 0.01180 0.02231 0.00821 0.00184 0.00673 12 4ZZ -0.00585 -0.01559 -0.02128 -0.00657 0.00173 13 4XY -0.00184 0.00178 0.01163 0.00160 0.00109 14 4XZ -0.00625 -0.01612 0.00158 0.00120 0.01036 15 4YZ -0.00585 -0.00174 0.03134 -0.00034 -0.00210 16 2 C 1S 0.02266 0.05279 0.05181 -0.01291 0.00630 17 2S -0.02695 -0.06041 -0.04463 -0.01106 0.06157 18 2PX 0.01692 0.16480 -0.06304 -0.05364 -0.00469 19 2PY 0.02417 0.03953 0.12512 0.02950 -0.00236 20 2PZ 0.05242 0.02365 -0.22913 0.00954 0.01463 21 3S -0.62078 -1.30518 -1.51734 0.38811 -0.48407 22 3PX -0.00278 0.63237 -0.41393 -0.01060 -0.00197 23 3PY 0.10129 0.09606 0.87428 -0.10628 0.31461 24 3PZ 0.12313 0.28144 -1.42346 0.09307 -0.19255 25 4XX -0.00045 0.00789 -0.00038 0.01060 -0.00650 26 4YY -0.01373 -0.01970 -0.00192 -0.00874 0.00471 27 4ZZ 0.01530 0.01837 0.00955 -0.00542 0.00785 28 4XY -0.01023 0.00893 -0.00476 0.01042 0.01100 29 4XZ 0.00452 0.01092 -0.00360 -0.00041 0.00052 30 4YZ -0.00068 0.01670 -0.01764 0.00291 -0.00667 31 3 C 1S -0.02255 -0.05262 0.05195 0.01313 -0.00624 32 2S 0.02681 0.06026 -0.04472 0.01082 -0.06164 33 2PX -0.01627 -0.16521 -0.06274 0.05332 0.00460 34 2PY 0.02288 0.03901 -0.12564 0.02904 -0.00238 35 2PZ -0.05171 -0.02425 -0.22895 -0.01075 -0.01507 36 3S 0.61926 1.30041 -1.52167 -0.39460 0.48225 37 3PX 0.00568 -0.63421 -0.41154 0.00929 0.00105 38 3PY 0.09557 0.09269 -0.87671 -0.11006 0.31408 39 3PZ -0.12028 -0.28543 -1.42272 -0.09897 0.19094 40 4XX 0.00045 -0.00792 -0.00032 -0.01061 0.00652 41 4YY 0.01374 0.01973 -0.00198 0.00876 -0.00471 42 4ZZ -0.01529 -0.01834 0.00957 0.00544 -0.00785 43 4XY -0.01029 0.00892 0.00470 0.01043 0.01103 44 4XZ -0.00451 -0.01097 -0.00358 0.00040 -0.00053 45 4YZ -0.00074 0.01670 0.01761 0.00297 -0.00669 46 4 C 1S -0.01992 -0.04527 -0.06135 -0.01594 0.01478 47 2S 0.01983 0.05058 0.04001 0.03200 -0.00787 48 2PX 0.03726 0.06451 -0.03428 -0.03052 -0.01102 49 2PY 0.06482 0.19066 -0.04348 0.01166 0.02414 50 2PZ 0.10250 -0.02074 -0.14394 -0.04174 0.04376 51 3S 0.47065 1.31710 2.00977 0.39578 -0.65478 52 3PX 0.21230 0.23952 -0.29163 -0.08983 0.06459 53 3PY 0.25248 1.30079 -0.74604 0.15712 -0.23477 54 3PZ 0.44677 0.07229 -1.18457 -0.20752 0.43541 55 4XX 0.00196 0.00435 0.00310 -0.00269 0.00743 56 4YY -0.01175 -0.02228 0.00823 -0.00178 -0.00672 57 4ZZ 0.00578 0.01552 -0.02129 0.00648 -0.00176 58 4XY -0.00184 0.00180 -0.01164 0.00153 0.00106 59 4XZ 0.00624 0.01613 0.00159 -0.00121 -0.01037 60 4YZ -0.00577 -0.00177 -0.03136 -0.00048 -0.00213 61 5 H 1S -0.02304 -0.06780 0.08779 0.00305 0.02650 62 2S 0.46125 -0.17218 0.19525 -0.12619 0.18603 63 6 H 1S 0.02284 0.06802 0.08759 -0.00265 -0.02641 64 2S -0.45734 0.17285 0.19496 0.12693 -0.18602 65 7 C 1S 0.04400 -0.01577 -0.00558 0.01645 0.10928 66 2S -0.08045 0.02073 0.02746 0.02447 -0.10569 67 2PX -0.05164 0.03574 0.00305 0.14079 -0.11454 68 2PY 0.00192 -0.01249 -0.01391 0.23686 0.16477 69 2PZ 0.11190 -0.08273 -0.03867 0.09489 -0.24878 70 3S -0.76771 0.31182 0.13715 -1.23571 -2.60515 71 3PX 0.10670 -0.13957 -0.05391 0.67961 -1.08514 72 3PY 0.16402 -0.05960 0.08241 1.77616 1.84266 73 3PZ 0.44628 -0.23758 -0.00802 0.36131 -1.04412 74 4XX 0.00362 -0.00040 0.00157 -0.00172 -0.01135 75 4YY 0.00765 -0.00532 0.00588 0.02373 0.02629 76 4ZZ -0.00130 -0.00169 -0.00281 -0.00713 -0.00869 77 4XY -0.00036 -0.00090 -0.00608 0.00490 0.00248 78 4XZ 0.00696 -0.00196 0.00535 -0.01626 0.01081 79 4YZ 0.00414 -0.00115 0.00177 -0.00045 -0.00496 80 8 H 1S 0.03625 -0.02348 0.00065 -0.04909 0.07988 81 2S 0.69489 -0.35964 -0.21648 -0.30238 -1.11748 82 9 C 1S -0.04396 0.01570 -0.00549 -0.01648 -0.10929 83 2S 0.08049 -0.02056 0.02757 -0.02444 0.10561 84 2PX 0.05158 -0.03561 0.00372 -0.14064 0.11463 85 2PY 0.00213 -0.01261 0.01279 0.23688 0.16465 86 2PZ -0.11194 0.08274 -0.03875 -0.09519 0.24867 87 3S 0.76674 -0.31068 0.13124 1.23684 2.60536 88 3PX -0.10694 0.13945 -0.05216 -0.67957 1.08508 89 3PY 0.16420 -0.06006 -0.09104 1.77552 1.84315 90 3PZ -0.44635 0.23762 -0.00792 -0.36228 1.04242 91 4XX -0.00364 0.00041 0.00157 0.00174 0.01133 92 4YY -0.00762 0.00533 0.00598 -0.02371 -0.02633 93 4ZZ 0.00131 0.00167 -0.00286 0.00709 0.00873 94 4XY -0.00037 -0.00087 0.00608 0.00494 0.00248 95 4XZ -0.00693 0.00197 0.00527 0.01627 -0.01081 96 4YZ 0.00414 -0.00114 -0.00177 -0.00045 -0.00495 97 10 H 1S -0.03611 0.02341 0.00037 0.04909 -0.07985 98 2S -0.69412 0.35843 -0.21989 0.30102 1.11653 99 11 H 1S 0.06990 0.07942 -0.02824 0.03984 -0.00382 100 2S 0.00478 -0.10565 -0.41972 0.12393 0.15023 101 12 H 1S -0.06994 -0.07952 -0.02777 -0.03995 0.00379 102 2S -0.01052 0.10467 -0.41926 -0.12543 -0.15011 103 13 O 1S -0.00148 -0.00155 0.00068 0.02050 -0.03943 104 2S 0.01864 -0.01700 -0.00090 -0.05548 0.02450 105 2PX -0.00890 0.00543 -0.00456 0.21007 -0.19610 106 2PY -0.03111 -0.00183 0.01662 -0.07452 -0.00612 107 2PZ -0.03837 0.00249 -0.01103 0.13836 -0.12050 108 3S -0.05963 0.10193 -0.02479 -0.19532 0.93444 109 3PX 0.05474 -0.04167 0.00375 0.50969 -0.38680 110 3PY -0.02172 0.00089 -0.00362 -0.20658 -0.29344 111 3PZ -0.02767 -0.00803 -0.00170 0.33779 -0.26330 112 4XX 0.00186 -0.00650 -0.00255 -0.00340 -0.01617 113 4YY 0.00868 -0.00744 0.00170 0.00973 -0.00151 114 4ZZ -0.00264 -0.00355 0.00179 -0.00278 -0.02684 115 4XY -0.00533 -0.00117 0.00090 -0.02204 -0.02846 116 4XZ -0.00538 0.00135 -0.00108 0.00176 0.01164 117 4YZ -0.00365 0.00513 0.00052 -0.01349 -0.00896 118 14 C 1S -0.00002 -0.00001 -0.00291 0.00002 -0.00004 119 2S 0.00005 -0.00003 -0.00490 -0.00001 -0.00001 120 2PX -0.00003 0.00003 -0.00336 0.00003 -0.00003 121 2PY 0.02142 0.00190 0.00004 -0.03250 0.34541 122 2PZ 0.00004 -0.00003 -0.00931 0.00001 -0.00007 123 3S 0.00016 0.00015 0.02543 -0.00074 0.00070 124 3PX -0.00013 -0.00011 -0.04976 0.00057 -0.00046 125 3PY -0.08056 0.01693 0.00198 -0.94195 -0.13282 126 3PZ 0.00024 -0.00011 -0.02530 0.00013 -0.00021 127 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 128 4YY -0.00001 0.00000 -0.00498 -0.00002 -0.00001 129 4ZZ 0.00000 -0.00001 0.00101 -0.00001 0.00001 130 4XY -0.00121 -0.00071 0.00003 -0.01230 0.02169 131 4XZ 0.00000 -0.00001 -0.00178 0.00000 -0.00002 132 4YZ -0.00467 -0.00091 -0.00001 0.00448 0.00613 133 15 H 1S 0.00003 0.00002 0.00936 -0.00002 0.00009 134 2S 0.00019 -0.00010 0.00356 -0.00001 -0.00010 135 16 H 1S -0.00001 -0.00003 0.00405 0.00000 0.00003 136 2S -0.00031 0.00007 0.02607 0.00012 0.00004 137 17 O 1S 0.00147 0.00157 0.00073 -0.02053 0.03946 138 2S -0.01865 0.01697 -0.00113 0.05546 -0.02457 139 2PX 0.00887 -0.00537 -0.00376 -0.21009 0.19610 140 2PY -0.03113 -0.00194 -0.01628 -0.07454 -0.00622 141 2PZ 0.03819 -0.00237 -0.01050 -0.13823 0.12035 142 3S 0.05992 -0.10233 -0.02467 0.19594 -0.93465 143 3PX -0.05488 0.04181 0.00553 -0.50956 0.38654 144 3PY -0.02174 0.00083 0.00472 -0.20634 -0.29376 145 3PZ 0.02743 0.00816 -0.00042 -0.33738 0.26313 146 4XX -0.00187 0.00650 -0.00260 0.00337 0.01619 147 4YY -0.00868 0.00745 0.00172 -0.00975 0.00148 148 4ZZ 0.00261 0.00357 0.00176 0.00277 0.02687 149 4XY -0.00533 -0.00118 -0.00080 -0.02203 -0.02848 150 4XZ 0.00537 -0.00133 -0.00105 -0.00175 -0.01164 151 4YZ -0.00365 0.00513 -0.00048 -0.01349 -0.00894 152 18 C 1S -0.01107 -0.01790 0.01192 0.00339 0.00384 153 2S 0.00018 0.02395 -0.00976 0.00573 -0.01645 154 2PX 0.12759 0.09740 -0.00815 0.07056 -0.00517 155 2PY 0.19858 0.14037 -0.07245 -0.04722 -0.02478 156 2PZ -0.18129 0.24938 -0.03221 0.02275 0.02772 157 3S 0.25573 0.26925 -0.49709 -0.19319 0.07168 158 3PX 0.65545 0.41242 -0.11323 0.05701 -0.02048 159 3PY 0.70955 0.52243 -0.29536 -0.22181 -0.12667 160 3PZ -0.61469 1.00765 0.12743 0.02559 0.17233 161 4XX -0.00763 0.00338 -0.00197 -0.01236 0.00457 162 4YY 0.01256 0.00853 0.01261 -0.00218 -0.00102 163 4ZZ -0.01054 -0.01305 -0.01021 0.01117 0.00074 164 4XY 0.00375 0.00263 0.02350 0.00271 0.00150 165 4XZ -0.00336 -0.01073 -0.00383 0.00300 0.00018 166 4YZ -0.00450 0.00439 0.00491 0.00145 -0.00076 167 19 H 1S 0.00591 0.01372 -0.04456 -0.02876 0.01229 168 2S 0.47174 -0.15856 0.07184 0.25749 -0.02318 169 20 H 1S -0.06248 -0.00501 -0.03237 0.04666 0.00190 170 2S -1.30603 0.62491 0.18344 0.23580 0.19383 171 21 C 1S 0.01086 0.01795 0.01192 -0.00334 -0.00383 172 2S -0.00002 -0.02396 -0.00977 -0.00586 0.01642 173 2PX -0.12692 -0.09760 -0.00789 -0.07075 0.00513 174 2PY 0.19871 0.14022 0.07199 -0.04716 -0.02484 175 2PZ 0.18140 -0.24961 -0.03139 -0.02263 -0.02765 176 3S -0.25104 -0.27126 -0.49724 0.19126 -0.07229 177 3PX -0.65214 -0.41347 -0.11274 -0.05766 0.02026 178 3PY 0.70924 0.52180 0.29423 -0.22055 -0.12649 179 3PZ 0.61689 -1.00787 0.13105 -0.02455 -0.17219 180 4XX 0.00759 -0.00337 -0.00197 0.01237 -0.00458 181 4YY -0.01255 -0.00847 0.01261 0.00221 0.00102 182 4ZZ 0.01054 0.01299 -0.01021 -0.01121 -0.00075 183 4XY 0.00382 0.00253 -0.02353 0.00262 0.00148 184 4XZ 0.00325 0.01072 -0.00382 -0.00303 -0.00016 185 4YZ -0.00441 0.00443 -0.00495 0.00139 -0.00078 186 22 H 1S 0.06278 0.00501 -0.03233 -0.04686 -0.00195 187 2S 1.30628 -0.62428 0.18688 -0.23464 -0.19359 188 23 H 1S -0.00570 -0.01397 -0.04457 0.02860 -0.01238 189 2S -0.47094 0.15926 0.07120 -0.25760 0.02323 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S 0.09086 0.00826 0.03929 0.01144 -0.00344 2 2S -0.02630 0.05822 -0.01585 0.16099 -0.30038 3 2PX 0.08717 0.17992 0.01830 0.17636 0.01711 4 2PY 0.17902 0.04460 -0.21501 -0.25648 -0.10622 5 2PZ 0.06259 -0.12313 0.19505 0.07105 0.17609 6 3S -3.40721 -0.14948 -1.77161 -0.42866 0.32257 7 3PX 0.60364 -0.14710 0.49737 -0.19756 -0.03275 8 3PY 2.40520 -0.16634 -1.52066 0.29595 0.17377 9 3PZ 1.28242 0.15330 2.38825 -0.02286 -0.18810 10 4XX -0.00364 -0.00114 -0.00028 -0.00930 0.00715 11 4YY 0.01029 -0.00342 -0.02168 0.05320 -0.02517 12 4ZZ -0.00675 0.02080 0.01176 -0.00057 -0.04692 13 4XY 0.00265 -0.00772 0.00232 0.00501 0.00582 14 4XZ -0.00371 0.00284 -0.00769 0.00923 -0.02641 15 4YZ 0.01065 -0.01668 0.00617 0.02107 0.00613 16 2 C 1S -0.07624 -0.00685 -0.04848 -0.01058 -0.00186 17 2S 0.06368 0.11345 -0.00603 -0.03884 -0.02992 18 2PX -0.08857 0.10317 0.12991 -0.14215 -0.01774 19 2PY -0.12662 -0.06457 -0.06712 0.04943 -0.03014 20 2PZ -0.16751 0.08986 0.11085 -0.09074 -0.30088 21 3S 2.15760 0.01604 2.35202 0.28868 -0.19181 22 3PX -0.72188 -0.04136 0.78353 0.35109 0.10222 23 3PY -1.79946 0.04323 -1.07980 -0.25510 0.14350 24 3PZ -0.25925 -0.15104 2.28393 0.27584 0.48179 25 4XX -0.00390 0.01020 0.01322 0.00329 0.02657 26 4YY -0.00237 -0.00727 0.00987 0.00014 -0.00478 27 4ZZ 0.01307 0.00741 -0.02333 -0.01643 -0.01570 28 4XY -0.00537 0.00753 0.00466 0.01588 0.01496 29 4XZ 0.00925 0.01513 0.01098 0.01682 -0.00324 30 4YZ 0.01643 -0.01778 0.01276 0.02509 0.02606 31 3 C 1S 0.07624 -0.00668 0.04858 -0.01014 -0.00194 32 2S -0.06345 0.11368 0.00606 -0.03892 -0.02962 33 2PX 0.08897 0.10236 -0.12958 -0.14313 -0.01809 34 2PY -0.12613 0.06463 -0.06704 -0.05032 0.02998 35 2PZ 0.16752 0.08914 -0.11033 -0.09107 -0.30103 36 3S -2.15792 0.00588 -2.35355 0.26921 -0.18957 37 3PX 0.72352 -0.04652 -0.78469 0.34549 0.10246 38 3PY -1.79861 -0.04710 -1.08425 0.24590 -0.14127 39 3PZ 0.26045 -0.16325 -2.28279 0.25710 0.48285 40 4XX 0.00395 0.01015 -0.01332 0.00322 0.02662 41 4YY 0.00238 -0.00731 -0.00980 0.00000 -0.00481 42 4ZZ -0.01308 0.00753 0.02347 -0.01623 -0.01565 43 4XY -0.00542 -0.00743 0.00473 -0.01584 -0.01496 44 4XZ -0.00925 0.01509 -0.01118 0.01678 -0.00318 45 4YZ 0.01645 0.01787 0.01286 -0.02497 -0.02609 46 4 C 1S -0.09085 0.00819 -0.03939 0.01110 -0.00337 47 2S 0.02600 0.05828 0.01430 0.16128 -0.30047 48 2PX -0.08714 0.18000 -0.02041 0.17614 0.01683 49 2PY 0.17861 -0.04587 -0.21693 0.25496 0.10640 50 2PZ -0.06282 -0.12412 -0.19466 0.06906 0.17625 51 3S 3.40762 -0.14431 1.77405 -0.41252 0.31998 52 3PX -0.60612 -0.14911 -0.49315 -0.20206 -0.03172 53 3PY 2.40370 0.15558 -1.52121 -0.30614 -0.17465 54 3PZ -1.28459 0.14231 -2.38653 -0.04222 -0.18612 55 4XX 0.00367 -0.00117 0.00037 -0.00931 0.00716 56 4YY -0.01035 -0.00325 0.02130 0.05338 -0.02520 57 4ZZ 0.00673 0.02073 -0.01188 -0.00059 -0.04692 58 4XY 0.00265 0.00773 0.00231 -0.00507 -0.00580 59 4XZ 0.00370 0.00286 0.00765 0.00936 -0.02639 60 4YZ 0.01070 0.01673 0.00628 -0.02105 -0.00620 61 5 H 1S 0.04300 0.00061 0.03454 0.10848 -0.10297 62 2S -0.99328 0.08029 -0.48838 0.02717 -0.04117 63 6 H 1S -0.04306 0.00056 -0.03559 0.10838 -0.10294 64 2S 0.99316 0.08168 0.48766 0.03201 -0.04209 65 7 C 1S 0.01376 0.00819 0.01271 -0.00982 0.01870 66 2S -0.03194 0.19202 -0.08259 -0.04604 -0.10545 67 2PX -0.05431 -0.08919 -0.13582 -0.15365 -0.04654 68 2PY -0.01547 -0.31196 -0.03278 0.03238 -0.15526 69 2PZ -0.00740 -0.19953 -0.03030 0.18403 -0.25120 70 3S -0.22180 -0.04156 0.02814 0.00114 0.07848 71 3PX 0.07256 0.10016 0.13270 0.26923 0.00629 72 3PY 0.00523 0.40036 -0.15596 -0.11867 0.13874 73 3PZ 0.00649 0.28561 0.04585 -0.14174 0.27994 74 4XX -0.00094 -0.01309 -0.01034 -0.01255 -0.01140 75 4YY -0.00047 0.06767 -0.00218 -0.00050 -0.00391 76 4ZZ 0.00006 -0.01000 0.00937 -0.00675 0.01964 77 4XY 0.00125 -0.00021 0.00380 0.00751 0.01783 78 4XZ 0.00360 0.03392 0.00250 -0.01447 0.01265 79 4YZ 0.00073 0.00277 0.00337 0.01022 0.00185 80 8 H 1S 0.02041 0.12556 0.04234 -0.08162 0.11485 81 2S 0.14676 -0.00129 0.22612 0.14931 0.09044 82 9 C 1S -0.01372 0.00806 -0.01262 -0.00990 0.01876 83 2S 0.03222 0.19219 0.08212 -0.04515 -0.10568 84 2PX 0.05424 -0.08886 0.13742 -0.15247 -0.04710 85 2PY -0.01487 0.31221 -0.03358 -0.03284 0.15498 86 2PZ 0.00681 -0.19927 0.02979 0.18438 -0.25118 87 3S 0.22160 -0.03928 -0.02822 -0.00043 0.07792 88 3PX -0.07299 0.10103 -0.13561 0.26798 0.00713 89 3PY 0.00461 -0.39937 -0.15552 0.11668 -0.13906 90 3PZ -0.00606 0.28694 -0.04623 -0.14280 0.28015 91 4XX 0.00091 -0.01301 0.01052 -0.01249 -0.01141 92 4YY 0.00056 0.06758 0.00191 -0.00042 -0.00388 93 4ZZ -0.00004 -0.01004 -0.00930 -0.00683 0.01966 94 4XY 0.00125 0.00026 0.00387 -0.00749 -0.01783 95 4XZ -0.00352 0.03391 -0.00251 -0.01449 0.01266 96 4YZ 0.00073 -0.00282 0.00344 -0.01019 -0.00186 97 10 H 1S -0.02011 0.12525 -0.04239 -0.08194 0.11500 98 2S -0.14695 -0.00066 -0.22734 0.14698 0.09068 99 11 H 1S 0.08703 -0.05113 -0.03830 0.01632 -0.04425 100 2S -0.73433 -0.00418 -0.27733 0.04206 -0.05290 101 12 H 1S -0.08709 -0.05077 0.03846 0.01650 -0.04428 102 2S 0.73459 -0.00373 0.27723 0.04489 -0.05348 103 13 O 1S -0.00433 -0.01241 -0.00555 0.00025 -0.00862 104 2S 0.03222 0.00211 0.01338 -0.08481 0.06222 105 2PX -0.06337 -0.10451 -0.05454 -0.06016 0.02802 106 2PY 0.01036 0.06624 0.01653 0.04722 -0.10926 107 2PZ -0.00591 -0.02810 -0.03850 0.08018 -0.14334 108 3S -0.00757 0.31848 0.07656 0.41177 -0.20919 109 3PX -0.03929 0.07176 -0.01422 -0.03390 0.02313 110 3PY 0.00035 -0.28087 0.00013 -0.14200 0.05470 111 3PZ -0.02378 -0.03037 -0.01613 0.09140 -0.03184 112 4XX 0.00493 -0.03484 0.00583 -0.01416 -0.00665 113 4YY 0.01065 0.06145 0.00693 0.01555 -0.00575 114 4ZZ 0.00236 -0.03801 -0.01273 -0.04762 0.01187 115 4XY -0.00460 -0.02828 -0.02202 -0.02610 0.00351 116 4XZ 0.00105 0.00415 -0.00743 0.01173 -0.03729 117 4YZ -0.00454 -0.01172 -0.01160 -0.00602 -0.00323 118 14 C 1S 0.00000 -0.00507 0.00003 -0.00298 0.01418 119 2S 0.00003 0.28779 -0.00180 0.24090 -0.11590 120 2PX 0.00010 -0.37677 0.00306 -0.46282 0.23459 121 2PY 0.07968 0.00031 0.21616 0.00085 -0.00032 122 2PZ -0.00014 -0.16391 0.00028 0.04635 -0.07760 123 3S -0.00004 -0.77700 0.00455 -0.56221 0.14304 124 3PX -0.00020 0.81098 -0.00694 1.06142 -0.33854 125 3PY -0.00706 -0.00010 -0.25592 -0.00058 0.00043 126 3PZ 0.00040 0.35892 -0.00046 -0.13592 0.27215 127 4XX 0.00003 0.02730 -0.00005 -0.00535 0.01896 128 4YY -0.00002 -0.04092 0.00018 -0.01632 0.01105 129 4ZZ -0.00002 0.00173 -0.00009 0.02065 -0.01366 130 4XY 0.00517 0.00006 0.01083 0.00007 -0.00002 131 4XZ -0.00002 0.00235 -0.00015 0.03194 -0.00192 132 4YZ 0.00291 0.00002 -0.00303 0.00002 -0.00002 133 15 H 1S 0.00015 0.00251 0.00090 -0.19725 0.08015 134 2S 0.00011 -0.02741 0.00097 -0.20380 0.12758 135 16 H 1S -0.00008 -0.03606 -0.00014 0.06203 -0.02973 136 2S -0.00013 -0.02039 -0.00008 0.03658 -0.12341 137 17 O 1S 0.00429 -0.01237 0.00559 0.00028 -0.00861 138 2S -0.03207 0.00215 -0.01254 -0.08508 0.06222 139 2PX 0.06331 -0.10422 0.05552 -0.05947 0.02786 140 2PY 0.01039 -0.06619 0.01745 -0.04705 0.10918 141 2PZ 0.00563 -0.02792 0.03790 0.08050 -0.14351 142 3S 0.00765 0.31713 -0.08186 0.41191 -0.20917 143 3PX 0.03930 0.07225 0.01397 -0.03375 0.02321 144 3PY 0.00060 0.28064 -0.00256 0.14228 -0.05467 145 3PZ 0.02346 -0.03009 0.01543 0.09155 -0.03173 146 4XX -0.00494 -0.03485 -0.00550 -0.01425 -0.00663 147 4YY -0.01059 0.06147 -0.00738 0.01542 -0.00572 148 4ZZ -0.00236 -0.03794 0.01334 -0.04758 0.01186 149 4XY -0.00460 0.02817 -0.02239 0.02591 -0.00343 150 4XZ -0.00108 0.00413 0.00731 0.01176 -0.03729 151 4YZ -0.00452 0.01165 -0.01170 0.00590 0.00329 152 18 C 1S 0.05513 0.00113 0.01133 -0.00263 -0.00001 153 2S 0.01999 0.05977 -0.00368 0.03133 -0.02585 154 2PX -0.10078 0.13133 0.11037 0.09607 0.10965 155 2PY -0.03749 -0.13552 0.20413 0.18482 0.18489 156 2PZ -0.04943 -0.07573 0.06148 0.08321 -0.07403 157 3S -1.77142 -0.12234 -0.10683 0.00881 0.18563 158 3PX -1.19917 -0.12235 0.31878 -0.10109 -0.06901 159 3PY 0.28828 0.12206 1.16085 -0.15674 -0.20131 160 3PZ -1.30028 0.12872 -0.01392 -0.13476 0.09905 161 4XX 0.01210 -0.02864 -0.02004 0.00492 -0.00667 162 4YY -0.00252 0.02826 0.00828 -0.02642 -0.03812 163 4ZZ -0.00419 0.01179 0.01220 0.02126 0.04465 164 4XY -0.00206 0.01466 -0.00869 0.00405 0.02393 165 4XZ 0.02780 0.00249 0.00729 0.01480 0.02424 166 4YZ 0.00113 -0.01625 -0.00117 0.00479 -0.00329 167 19 H 1S -0.04492 -0.11396 -0.06220 -0.00759 -0.11355 168 2S -0.28598 0.09352 0.02997 0.03069 0.04438 169 20 H 1S -0.06899 0.07685 0.05913 0.02495 0.12952 170 2S -0.25760 0.03258 -0.21480 -0.05887 -0.04939 171 21 C 1S -0.05512 0.00112 -0.01133 -0.00276 0.00003 172 2S -0.01997 0.05973 0.00311 0.03151 -0.02583 173 2PX 0.10100 0.13038 -0.11180 0.09556 0.10971 174 2PY -0.03737 0.13617 0.20407 -0.18291 -0.18514 175 2PZ 0.04917 -0.07655 -0.06211 0.08304 -0.07382 176 3S 1.77123 -0.12296 0.10806 0.01027 0.18471 177 3PX 1.19972 -0.12469 -0.31786 -0.10312 -0.06974 178 3PY 0.29078 -0.11595 1.16060 0.16580 0.20096 179 3PZ 1.29902 0.12723 0.01307 -0.13387 0.09771 180 4XX -0.01219 -0.02850 0.02021 0.00509 -0.00665 181 4YY 0.00251 0.02829 -0.00838 -0.02652 -0.03810 182 4ZZ 0.00429 0.01163 -0.01235 0.02118 0.04464 183 4XY -0.00210 -0.01470 -0.00864 -0.00409 -0.02388 184 4XZ -0.02778 0.00253 -0.00744 0.01471 0.02438 185 4YZ 0.00108 0.01621 -0.00117 -0.00471 0.00345 186 22 H 1S 0.06893 0.07624 -0.05948 0.02459 0.12949 187 2S 0.25748 0.03263 0.21481 -0.05691 -0.04984 188 23 H 1S 0.04495 -0.11361 0.06296 -0.00705 -0.11374 189 2S 0.28602 0.09308 -0.03077 0.03077 0.04429 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53409 0.54682 0.57018 0.57365 1 1 C 1S 0.00565 0.00196 0.00155 -0.01579 -0.03659 2 2S -0.24028 0.12098 -0.02508 0.08201 -0.12670 3 2PX 0.24197 -0.12771 -0.08512 -0.17366 0.16516 4 2PY 0.09129 -0.12671 -0.01551 0.25254 -0.29692 5 2PZ 0.05674 0.02625 0.08676 -0.04553 0.04088 6 3S 0.30013 -0.10789 -0.15448 -0.04109 0.75131 7 3PX -0.16614 0.13560 0.20833 0.08890 -0.26151 8 3PY -0.12944 0.17904 -0.16497 -0.26898 0.28850 9 3PZ -0.14449 -0.02184 0.23883 -0.01613 -0.61212 10 4XX 0.00139 -0.00623 -0.00002 0.00736 0.02770 11 4YY -0.04604 0.03442 -0.00241 -0.01785 -0.07004 12 4ZZ 0.01631 0.00033 -0.00639 0.00439 -0.01060 13 4XY -0.00375 0.00181 -0.00228 0.02935 0.00379 14 4XZ 0.00860 -0.01229 0.00540 0.01535 -0.02847 15 4YZ 0.03573 -0.00761 0.00003 0.03003 0.00775 16 2 C 1S -0.00182 0.00640 -0.01238 0.03624 -0.00158 17 2S -0.08203 0.08062 0.01286 -0.00445 -0.09636 18 2PX 0.14763 0.04148 -0.06997 -0.05071 0.06537 19 2PY 0.00065 -0.05706 -0.00158 0.18401 -0.07514 20 2PZ -0.09231 -0.06495 0.01917 0.08318 -0.32921 21 3S -0.22333 -0.11202 0.40089 0.13046 -0.98633 22 3PX -0.20533 -0.20423 0.15733 0.10577 -0.16647 23 3PY 0.25309 0.02668 -0.21120 -0.22590 0.74760 24 3PZ 0.10076 0.20486 0.23127 -0.34156 0.26904 25 4XX -0.01055 0.00346 0.00584 -0.03100 0.03492 26 4YY 0.03740 0.00001 -0.00461 0.05828 -0.03397 27 4ZZ -0.04552 0.02372 -0.00111 0.01597 -0.03976 28 4XY -0.02722 0.00459 0.01740 0.03807 -0.04067 29 4XZ -0.03806 0.01308 0.00014 0.04620 -0.04283 30 4YZ -0.00366 0.02371 0.00341 -0.01370 -0.00844 31 3 C 1S -0.00175 0.00643 0.01240 0.03622 0.00221 32 2S -0.08180 0.08054 -0.01329 -0.00629 0.09619 33 2PX 0.14732 0.04204 0.06941 -0.05132 -0.06655 34 2PY -0.00069 0.05706 -0.00206 -0.18321 -0.07734 35 2PZ -0.09241 -0.06527 -0.01876 0.07800 0.33109 36 3S -0.22592 -0.11418 -0.39995 0.11420 0.98783 37 3PX -0.20548 -0.20589 -0.15569 0.10489 0.16777 38 3PY -0.25443 -0.02763 -0.21081 0.21358 0.74878 39 3PZ 0.09918 0.20451 -0.23241 -0.33972 -0.27647 40 4XX -0.01063 0.00346 -0.00589 -0.03033 -0.03530 41 4YY 0.03750 -0.00005 0.00461 0.05760 0.03473 42 4ZZ -0.04547 0.02373 0.00109 0.01531 0.04007 43 4XY 0.02715 -0.00449 0.01738 -0.03758 -0.04131 44 4XZ -0.03808 0.01306 -0.00013 0.04556 0.04357 45 4YZ 0.00355 -0.02366 0.00354 0.01386 -0.00815 46 4 C 1S 0.00562 0.00196 -0.00161 -0.01650 0.03632 47 2S -0.24015 0.12085 0.02478 0.07997 0.12816 48 2PX 0.24203 -0.12739 0.08474 -0.17226 -0.16791 49 2PY -0.09122 0.12663 -0.01638 -0.24812 -0.30136 50 2PZ 0.05655 0.02590 -0.08698 -0.04413 -0.04152 51 3S 0.30188 -0.10709 0.15467 -0.02678 -0.75079 52 3PX -0.16693 0.13515 -0.20811 0.08516 0.26261 53 3PY 0.12836 -0.17987 -0.16431 0.26394 0.29392 54 3PZ -0.14674 -0.02291 -0.23844 -0.02907 0.61109 55 4XX 0.00139 -0.00624 0.00008 0.00793 -0.02755 56 4YY -0.04605 0.03442 0.00226 -0.01907 0.06976 57 4ZZ 0.01636 0.00034 0.00632 0.00414 0.01071 58 4XY 0.00382 -0.00188 -0.00233 -0.02932 0.00327 59 4XZ 0.00865 -0.01234 -0.00538 0.01500 0.02875 60 4YZ -0.03565 0.00756 0.00001 -0.03012 0.00729 61 5 H 1S 0.12784 -0.05399 -0.01343 0.12890 -0.16117 62 2S -0.09629 0.02645 -0.10868 -0.04176 0.09899 63 6 H 1S 0.12786 -0.05399 0.01349 0.12599 0.16301 64 2S -0.09557 0.02678 0.10871 -0.03944 -0.09941 65 7 C 1S -0.01557 -0.00719 0.05310 0.00452 -0.01011 66 2S -0.06283 0.23105 -0.12430 0.14911 -0.21100 67 2PX 0.21148 0.38829 -0.17067 -0.11835 0.05071 68 2PY 0.15278 -0.00990 0.03929 0.08117 -0.12176 69 2PZ -0.00156 -0.07394 -0.09132 0.01765 -0.24501 70 3S -0.01140 -0.30217 -1.13634 -0.45599 0.77481 71 3PX -0.16880 -0.49221 -0.11794 0.18006 0.01672 72 3PY -0.28972 -0.00379 0.91163 -0.28458 -0.04052 73 3PZ 0.11888 0.05328 -0.34796 -0.01328 0.69088 74 4XX -0.00594 -0.01550 0.01099 -0.02048 0.00918 75 4YY -0.01904 0.03917 -0.00189 0.01265 -0.02728 76 4ZZ -0.00679 -0.00915 0.00152 0.03424 -0.00789 77 4XY -0.01455 -0.04169 -0.01500 0.02006 0.00532 78 4XZ -0.01458 0.00772 0.02098 0.00382 0.00574 79 4YZ -0.01273 -0.03252 -0.01280 -0.03675 -0.00185 80 8 H 1S 0.02081 0.11927 0.06572 0.15114 -0.02120 81 2S 0.14190 -0.07852 -0.44068 0.11608 0.13822 82 9 C 1S -0.01567 -0.00744 -0.05307 0.00430 0.01022 83 2S -0.06243 0.23127 0.12279 0.14552 0.21370 84 2PX 0.21163 0.38951 0.16803 -0.11953 -0.05179 85 2PY -0.15260 0.01012 0.03915 -0.07736 -0.12223 86 2PZ -0.00138 -0.07374 0.09153 0.01305 0.24520 87 3S -0.00967 -0.29672 1.13834 -0.44331 -0.78194 88 3PX -0.16824 -0.49270 0.12153 0.18482 -0.01494 89 3PY 0.29098 0.00678 0.91197 0.28381 -0.03785 90 3PZ 0.11949 0.05540 0.34707 -0.00246 -0.69149 91 4XX -0.00591 -0.01555 -0.01092 -0.02018 -0.00947 92 4YY -0.01905 0.03914 0.00162 0.01193 0.02759 93 4ZZ -0.00677 -0.00922 -0.00140 0.03424 0.00832 94 4XY 0.01452 0.04162 -0.01527 -0.02013 0.00507 95 4XZ -0.01462 0.00758 -0.02100 0.00400 -0.00563 96 4YZ 0.01272 0.03243 -0.01297 0.03675 -0.00131 97 10 H 1S 0.02067 0.11878 -0.06635 0.15031 0.02327 98 2S 0.14241 -0.07689 0.44076 0.11809 -0.13717 99 11 H 1S 0.12425 -0.02865 0.01493 0.33612 0.18216 100 2S -0.21040 0.09044 -0.04629 -0.05432 0.22065 101 12 H 1S 0.12411 -0.02854 -0.01477 0.33902 -0.17696 102 2S -0.21003 0.09058 0.04629 -0.05070 -0.22228 103 13 O 1S 0.00684 0.00073 -0.01250 -0.00459 0.00374 104 2S -0.08063 -0.16926 0.09265 -0.00817 -0.00562 105 2PX -0.01569 0.07262 0.00390 0.00829 -0.01577 106 2PY 0.16027 0.18138 -0.28523 0.08711 -0.04917 107 2PZ 0.04321 -0.03395 -0.05229 -0.04863 -0.06472 108 3S 0.26704 0.62341 -0.39704 0.15814 -0.26910 109 3PX 0.03628 -0.03273 -0.30847 -0.04143 0.13987 110 3PY -0.07422 -0.20157 0.03598 -0.04308 0.05859 111 3PZ -0.05031 -0.15983 -0.10973 -0.07182 0.05563 112 4XX -0.01508 -0.04572 -0.02715 0.00332 -0.02927 113 4YY 0.01476 -0.00491 -0.00372 0.00237 0.00242 114 4ZZ -0.01623 -0.05289 0.02132 -0.01107 0.00315 115 4XY -0.00085 0.00537 0.06190 0.00524 -0.01648 116 4XZ 0.02745 0.04366 -0.04638 0.00043 -0.02618 117 4YZ 0.00170 0.00886 0.01958 -0.00622 0.00074 118 14 C 1S -0.01485 -0.02370 0.00009 -0.00488 -0.00004 119 2S 0.12861 0.14501 -0.00056 0.04265 0.00029 120 2PX -0.25286 -0.23344 0.00084 0.00944 0.00015 121 2PY -0.00085 -0.00225 -0.84179 -0.00062 0.02000 122 2PZ -0.12012 -0.27310 0.00072 -0.17869 -0.00132 123 3S -0.19988 -0.25602 0.00086 -0.05976 -0.00052 124 3PX 0.42917 0.21333 -0.00017 0.01955 -0.00029 125 3PY 0.00150 0.00391 1.45701 0.00114 -0.06937 126 3PZ 0.20684 0.57004 -0.00122 0.50307 0.00368 127 4XX 0.00481 0.01348 0.00001 0.00466 0.00004 128 4YY -0.03162 -0.02814 0.00008 -0.01605 -0.00010 129 4ZZ -0.00030 -0.02573 0.00004 -0.00241 -0.00003 130 4XY -0.00005 -0.00017 -0.07799 0.00009 -0.00724 131 4XZ -0.00658 -0.03318 0.00016 -0.01471 -0.00013 132 4YZ -0.00002 -0.00009 -0.03735 0.00016 -0.01226 133 15 H 1S -0.00988 0.13724 -0.00056 0.04843 0.00053 134 2S -0.06562 0.09273 -0.00035 0.11410 0.00100 135 16 H 1S -0.04595 -0.16914 0.00033 -0.05866 -0.00046 136 2S -0.04793 -0.08229 -0.00012 -0.22663 -0.00151 137 17 O 1S 0.00685 0.00079 0.01245 -0.00454 -0.00382 138 2S -0.08075 -0.16973 -0.09177 -0.00845 0.00542 139 2PX -0.01570 0.07269 -0.00416 0.00763 0.01608 140 2PY -0.16077 -0.18274 -0.28400 -0.08598 -0.05032 141 2PZ 0.04337 -0.03372 0.05237 -0.05006 0.06403 142 3S 0.26766 0.62550 0.39409 0.15295 0.27183 143 3PX 0.03686 -0.03110 0.30860 -0.03917 -0.14065 144 3PY 0.07430 0.20182 0.03518 0.04184 0.05952 145 3PZ -0.05006 -0.15927 0.11067 -0.07030 -0.05680 146 4XX -0.01503 -0.04561 0.02730 0.00267 0.02927 147 4YY 0.01477 -0.00490 0.00372 0.00240 -0.00242 148 4ZZ -0.01628 -0.05300 -0.02113 -0.01118 -0.00336 149 4XY 0.00096 -0.00505 0.06191 -0.00486 -0.01655 150 4XZ 0.02752 0.04389 0.04603 -0.00030 0.02623 151 4YZ -0.00167 -0.00877 0.01963 0.00628 0.00081 152 18 C 1S 0.00372 -0.00175 0.00776 -0.00972 0.00356 153 2S -0.16898 0.03805 -0.02044 0.09987 -0.18286 154 2PX -0.24006 -0.03326 0.05012 0.27751 -0.23421 155 2PY 0.06812 0.12047 0.04366 0.26208 0.02559 156 2PZ -0.31574 0.21672 0.03878 0.08243 -0.24363 157 3S 0.22560 -0.07212 -0.06299 -0.36624 0.84098 158 3PX 0.27796 0.07886 -0.11567 -0.36697 0.56976 159 3PY -0.08971 -0.17294 0.08223 -0.35479 -0.37091 160 3PZ 0.34627 -0.29660 -0.08818 -0.02955 0.64050 161 4XX -0.00573 0.04765 -0.01022 0.00024 -0.01465 162 4YY -0.04002 -0.01673 0.00323 -0.02783 0.00205 163 4ZZ 0.01969 -0.02373 0.00551 0.01837 0.00937 164 4XY -0.00563 -0.01680 -0.00015 -0.01253 0.00688 165 4XZ -0.02069 -0.00006 0.00987 -0.00238 0.00225 166 4YZ -0.01679 0.03143 0.00030 -0.03905 0.00728 167 19 H 1S 0.01830 0.14785 -0.02550 0.01454 -0.05012 168 2S -0.03878 -0.08079 0.01918 -0.03036 0.08237 169 20 H 1S 0.14530 -0.15849 0.01589 0.11053 0.09495 170 2S -0.08340 0.04425 0.01418 0.02158 0.12962 171 21 C 1S 0.00370 -0.00178 -0.00777 -0.00962 -0.00373 172 2S -0.16888 0.03800 0.02060 0.09648 0.18433 173 2PX -0.24045 -0.03361 -0.04946 0.27462 0.23853 174 2PY -0.06847 -0.11976 0.04435 -0.26279 0.02106 175 2PZ -0.31534 0.21656 -0.03918 0.07894 0.24454 176 3S 0.22593 -0.07167 0.06293 -0.35155 -0.84713 177 3PX 0.27814 0.07957 0.11466 -0.35959 -0.57536 178 3PY 0.09139 0.17295 0.08121 0.36226 -0.36476 179 3PZ 0.34599 -0.29663 0.08880 -0.02019 -0.63919 180 4XX -0.00580 0.04771 0.00997 -0.00012 0.01476 181 4YY -0.03997 -0.01684 -0.00304 -0.02762 -0.00263 182 4ZZ 0.01973 -0.02369 -0.00543 0.01841 -0.00911 183 4XY 0.00560 0.01683 -0.00022 0.01239 0.00705 184 4XZ -0.02067 -0.00019 -0.00985 -0.00224 -0.00242 185 4YZ 0.01689 -0.03144 0.00044 0.03899 0.00780 186 22 H 1S 0.14544 -0.15854 -0.01544 0.11195 -0.09326 187 2S -0.08315 0.04412 -0.01411 0.02377 -0.12867 188 23 H 1S 0.01809 0.14808 0.02479 0.01365 0.05069 189 2S -0.03875 -0.08091 -0.01880 -0.02839 -0.08284 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.00712 0.03402 -0.03173 0.01261 0.05547 2 2S -0.12808 -0.03921 -0.25536 0.05688 -0.18053 3 2PX -0.28732 0.21268 0.28206 0.07798 0.04385 4 2PY 0.05171 -0.00354 0.17016 -0.15652 0.20085 5 2PZ 0.11243 -0.02713 -0.37535 0.06267 0.11224 6 3S -0.06648 -0.46460 0.36769 -0.53655 0.25814 7 3PX 0.24817 -0.01216 -0.26716 0.01684 0.05750 8 3PY -0.06655 -0.24614 -0.10796 0.23238 -0.45465 9 3PZ -0.01454 0.70427 0.43501 0.23768 0.19098 10 4XX 0.00804 -0.01945 0.00899 -0.02714 -0.03748 11 4YY -0.02042 0.00601 -0.04870 0.03020 0.04950 12 4ZZ -0.02037 0.02946 -0.06213 0.00614 0.02551 13 4XY 0.00789 0.00577 -0.03206 0.00820 -0.00427 14 4XZ -0.02561 -0.00332 -0.07267 -0.02854 0.02728 15 4YZ 0.00029 -0.00226 0.00727 0.02141 -0.01836 16 2 C 1S -0.00858 -0.00978 0.02908 -0.02170 -0.02631 17 2S -0.08758 0.05410 -0.18627 -0.03480 0.02393 18 2PX -0.04078 0.31328 -0.00961 0.32391 0.17005 19 2PY 0.08961 -0.12912 0.06467 0.14505 -0.05235 20 2PZ -0.07408 0.06818 -0.13894 -0.12629 0.36241 21 3S 0.14479 0.30677 0.35885 0.46903 -0.01129 22 3PX 0.08657 -0.28255 0.07137 -0.30896 -0.15381 23 3PY -0.26155 -0.04692 -0.04305 -0.97293 0.04333 24 3PZ 0.22111 0.54971 -0.00853 0.40804 -0.12431 25 4XX 0.00096 -0.00075 0.00584 -0.01247 0.01640 26 4YY -0.00473 0.00974 -0.03167 0.02122 -0.03421 27 4ZZ -0.01234 -0.00612 0.03951 -0.02518 -0.01702 28 4XY -0.02200 -0.02165 -0.02102 -0.01571 -0.01089 29 4XZ -0.01204 -0.00640 0.05176 0.02294 -0.04416 30 4YZ -0.00293 0.00993 -0.01158 0.02271 0.01011 31 3 C 1S -0.00924 0.00882 0.02908 -0.02168 0.02626 32 2S -0.08312 -0.06072 -0.18624 -0.03485 -0.02380 33 2PX -0.01561 -0.31515 -0.00988 0.32439 -0.16994 34 2PY -0.07943 -0.13518 -0.06482 -0.14514 -0.05271 35 2PZ -0.06815 -0.07396 -0.13891 -0.12518 -0.36202 36 3S 0.16775 -0.29422 0.35828 0.46971 0.01173 37 3PX 0.06312 0.28841 0.07194 -0.31095 0.15422 38 3PY 0.26450 -0.02634 0.04288 0.97404 0.04423 39 3PZ 0.26102 -0.52896 -0.00903 0.40473 0.12376 40 4XX 0.00081 0.00102 0.00582 -0.01256 -0.01636 41 4YY -0.00384 -0.01045 -0.03162 0.02123 0.03419 42 4ZZ -0.01275 0.00504 0.03947 -0.02509 0.01693 43 4XY 0.02359 -0.01960 0.02108 0.01563 -0.01090 44 4XZ -0.01247 0.00520 0.05172 0.02295 0.04422 45 4YZ 0.00211 0.01004 0.01172 -0.02278 0.01009 46 4 C 1S -0.00442 -0.03437 -0.03174 0.01271 -0.05543 47 2S -0.13059 0.02907 -0.25533 0.05680 0.18104 48 2PX -0.26956 -0.23430 0.28196 0.07719 -0.04387 49 2PY -0.05195 -0.00613 -0.17036 0.15558 0.20118 50 2PZ 0.10959 0.03640 -0.37516 0.06251 -0.11228 51 3S -0.10179 0.45716 0.36800 -0.53593 -0.25888 52 3PX 0.24577 0.03190 -0.26721 0.01785 -0.05743 53 3PY 0.08547 -0.24275 0.10795 -0.23178 -0.45550 54 3PZ 0.03970 -0.70271 0.43430 0.23754 -0.19050 55 4XX 0.00647 0.01992 0.00893 -0.02722 0.03740 56 4YY -0.01982 -0.00737 -0.04863 0.03037 -0.04941 57 4ZZ -0.01797 -0.03097 -0.06212 0.00619 -0.02539 58 4XY -0.00833 0.00530 0.03206 -0.00828 -0.00420 59 4XZ -0.02577 0.00120 -0.07268 -0.02845 -0.02725 60 4YZ -0.00013 -0.00207 -0.00736 -0.02142 -0.01830 61 5 H 1S -0.05709 0.07634 -0.31627 0.09168 0.17411 62 2S -0.00822 -0.21921 -0.00302 -0.11511 -0.10978 63 6 H 1S -0.05070 -0.08131 -0.31626 0.09214 -0.17392 64 2S -0.02498 0.21813 -0.00285 -0.11502 0.10992 65 7 C 1S -0.01790 0.01862 -0.01708 0.00677 -0.02229 66 2S -0.29227 0.04765 -0.03859 0.11528 -0.01547 67 2PX -0.16898 0.40367 0.01945 -0.05608 -0.07499 68 2PY 0.15783 0.32833 0.18694 0.12281 -0.33165 69 2PZ -0.14396 0.12674 0.03308 0.06738 -0.14245 70 3S 0.17612 -0.37026 -0.12848 -0.36284 -0.14502 71 3PX 0.48408 -1.03320 -0.00307 -0.00302 0.24997 72 3PY -0.46583 -0.08305 -0.39724 -0.31424 0.76101 73 3PZ 0.25506 -0.10249 0.04158 0.04709 0.13318 74 4XX -0.01646 -0.03080 -0.01017 -0.01020 0.04521 75 4YY -0.05070 0.05136 -0.02623 -0.01000 -0.06450 76 4ZZ 0.02288 -0.02855 -0.00097 0.03996 0.00362 77 4XY 0.03358 0.00208 -0.00221 -0.00515 -0.00141 78 4XZ -0.02798 -0.00561 -0.00235 0.01022 -0.00386 79 4YZ 0.02421 -0.01176 0.00917 -0.05938 0.00981 80 8 H 1S -0.08468 0.10916 -0.04671 0.29999 -0.19552 81 2S 0.34947 -0.07085 0.19289 0.04823 -0.13929 82 9 C 1S -0.01624 -0.02003 -0.01705 0.00683 0.02229 83 2S -0.28730 -0.07122 -0.03836 0.11561 0.01623 84 2PX -0.13646 -0.41540 0.01957 -0.05536 0.07531 85 2PY -0.18428 0.31437 -0.18700 -0.12291 -0.33197 86 2PZ -0.13292 -0.13738 0.03319 0.06763 0.14291 87 3S 0.14329 0.38390 -0.12985 -0.36583 0.14315 88 3PX 0.39955 1.06778 -0.00385 -0.00515 -0.25069 89 3PY 0.47008 -0.04576 0.39699 0.31263 0.76193 90 3PZ 0.24442 0.12135 0.04025 0.04585 -0.13409 91 4XX -0.01892 0.02947 -0.01018 -0.01022 -0.04525 92 4YY -0.04631 -0.05535 -0.02621 -0.00993 0.06454 93 4ZZ 0.02055 0.03018 -0.00095 0.03992 -0.00354 94 4XY -0.03363 -0.00051 0.00222 0.00516 -0.00133 95 4XZ -0.02828 0.00331 -0.00236 0.01020 0.00388 96 4YZ -0.02309 -0.01371 -0.00915 0.05942 0.00985 97 10 H 1S -0.07527 -0.11622 -0.04668 0.30026 0.19591 98 2S 0.34153 0.09779 0.19226 0.04727 0.13938 99 11 H 1S -0.05020 0.01478 -0.06016 0.04103 0.15373 100 2S 0.09107 -0.04860 0.08309 0.42059 -0.05184 101 12 H 1S -0.04903 -0.02074 -0.06018 0.04093 -0.15382 102 2S 0.08708 0.05668 0.08316 0.42028 0.05231 103 13 O 1S 0.00076 -0.00084 0.00394 -0.00280 0.00558 104 2S -0.14759 0.06930 -0.02411 0.12855 -0.01182 105 2PX -0.03212 0.06563 0.01757 -0.02367 -0.08598 106 2PY 0.05274 0.03571 0.03974 0.12461 -0.05783 107 2PZ -0.12271 0.07895 0.00200 0.03878 0.05790 108 3S 0.41317 0.13833 0.05845 -0.23011 -0.23268 109 3PX 0.03127 -0.06777 -0.02924 0.00919 0.13476 110 3PY -0.09191 -0.05273 0.06809 0.04140 0.00762 111 3PZ 0.05286 -0.16500 -0.01196 -0.04058 0.02839 112 4XX -0.04599 0.03952 0.00668 0.04043 -0.03510 113 4YY -0.01134 0.01252 -0.00888 0.03627 0.01875 114 4ZZ -0.05882 0.03857 -0.00431 0.04195 0.00243 115 4XY -0.02507 0.03496 0.00068 0.02317 -0.00372 116 4XZ -0.02451 0.05772 0.01144 0.00156 -0.02437 117 4YZ -0.01757 0.02091 0.00407 0.00719 -0.00298 118 14 C 1S -0.01337 -0.00054 -0.00394 0.00911 0.00000 119 2S 0.13379 0.00516 0.01478 -0.00611 0.00011 120 2PX -0.31925 -0.01270 -0.04698 0.11425 0.00001 121 2PY 0.01194 -0.28161 0.00006 0.00011 0.00402 122 2PZ -0.28000 -0.01084 -0.03453 0.08452 -0.00005 123 3S -0.20393 -0.00772 0.07411 -0.04469 -0.00021 124 3PX 1.22866 0.04888 0.08596 -0.44150 -0.00040 125 3PY -0.01955 0.46315 -0.00013 -0.00033 -0.04089 126 3PZ 0.95342 0.03715 0.09779 -0.31170 0.00002 127 4XX 0.02722 0.00106 -0.00285 -0.01224 -0.00001 128 4YY -0.03107 -0.00119 0.00298 -0.02451 -0.00003 129 4ZZ -0.03335 -0.00136 -0.00043 0.05073 0.00004 130 4XY 0.00015 -0.00163 0.00000 -0.00001 -0.00914 131 4XZ 0.03158 0.00127 0.00663 -0.01390 -0.00004 132 4YZ -0.00078 0.02008 0.00001 -0.00002 0.00020 133 15 H 1S -0.20326 -0.00822 -0.03744 0.10412 0.00024 134 2S -0.10952 -0.00459 0.00856 0.05191 0.00011 135 16 H 1S -0.23736 -0.00954 -0.02166 0.21999 0.00013 136 2S -0.56412 -0.02208 -0.08106 0.10701 0.00007 137 17 O 1S 0.00066 0.00092 0.00392 -0.00282 -0.00560 138 2S -0.14128 -0.08101 -0.02424 0.12862 0.01191 139 2PX -0.02679 -0.06791 0.01766 -0.02358 0.08614 140 2PY -0.05517 0.03156 -0.03974 -0.12475 -0.05830 141 2PZ -0.11582 -0.08829 0.00200 0.03884 -0.05790 142 3S 0.42242 -0.10497 0.05938 -0.22916 0.23337 143 3PX 0.02518 0.07005 -0.02964 0.00877 -0.13508 144 3PY 0.09594 -0.04536 -0.06795 -0.04111 0.00788 145 3PZ 0.03915 0.16891 -0.01211 -0.04087 -0.02866 146 4XX -0.04265 -0.04310 0.00666 0.04047 0.03520 147 4YY -0.01027 -0.01346 -0.00894 0.03627 -0.01871 148 4ZZ -0.05546 -0.04310 -0.00435 0.04199 -0.00242 149 4XY 0.02204 0.03681 -0.00070 -0.02325 -0.00376 150 4XZ -0.01982 -0.05945 0.01145 0.00166 0.02444 151 4YZ 0.01580 0.02218 -0.00410 -0.00722 -0.00301 152 18 C 1S 0.00603 -0.00291 -0.01173 0.00309 -0.02002 153 2S -0.01090 0.03674 0.07004 0.06084 0.05927 154 2PX -0.00802 -0.09783 0.13848 0.11823 -0.17728 155 2PY -0.27728 -0.03948 0.09699 -0.27364 -0.27703 156 2PZ 0.03534 -0.05625 0.14585 0.15865 -0.13670 157 3S 0.25355 -0.10782 -0.03662 0.09837 -0.38085 158 3PX 0.01051 0.28320 -0.27154 -0.31509 0.48743 159 3PY 0.48518 0.36497 -0.07063 0.64142 0.56124 160 3PZ -0.10393 0.11179 -0.24125 -0.47760 0.39396 161 4XX -0.01933 0.01480 0.00728 -0.02501 -0.00747 162 4YY 0.05418 -0.00568 0.01431 0.06544 -0.03100 163 4ZZ -0.01848 -0.00120 -0.01552 -0.01605 0.01498 164 4XY -0.01075 -0.00965 0.01495 -0.03490 -0.00993 165 4XZ 0.02015 -0.01763 0.00463 0.02940 -0.03330 166 4YZ -0.00105 -0.00665 0.01438 -0.03403 -0.00652 167 19 H 1S -0.04409 0.00870 -0.09634 -0.10363 -0.02519 168 2S 0.01010 -0.09237 -0.08756 -0.13984 0.04360 169 20 H 1S -0.05034 0.00682 -0.15015 -0.03682 0.02394 170 2S -0.05267 -0.09073 -0.01959 -0.23041 -0.03246 171 21 C 1S 0.00574 0.00344 -0.01172 0.00299 0.02001 172 2S -0.00744 -0.03780 0.07000 0.06180 -0.05913 173 2PX -0.01532 0.09570 0.13856 0.11876 0.17791 174 2PY 0.28009 -0.01522 -0.09660 0.27537 -0.27639 175 2PZ 0.03056 0.05870 0.14593 0.15822 0.13706 176 3S 0.24240 0.12962 -0.03659 0.09448 0.38116 177 3PX 0.03164 -0.28024 -0.27213 -0.31689 -0.48897 178 3PY -0.51267 0.32200 0.06982 -0.64490 0.55958 179 3PZ -0.09440 -0.12042 -0.24076 -0.47748 -0.39468 180 4XX -0.01803 -0.01627 0.00732 -0.02491 0.00749 181 4YY 0.05352 0.01022 0.01425 0.06542 0.03107 182 4ZZ -0.01854 -0.00044 -0.01549 -0.01615 -0.01501 183 4XY 0.01148 -0.00887 -0.01496 0.03496 -0.00995 184 4XZ 0.01863 0.01927 0.00466 0.02926 0.03335 185 4YZ 0.00147 -0.00672 -0.01442 0.03391 -0.00647 186 22 H 1S -0.04972 -0.01142 -0.15023 -0.03721 -0.02376 187 2S -0.05956 0.08584 -0.01932 -0.23120 0.03207 188 23 H 1S -0.04318 -0.01251 -0.09632 -0.10367 0.02455 189 2S 0.00245 0.09313 -0.08788 -0.14050 -0.04385 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69178 0.72548 0.73815 1 1 C 1S -0.02707 -0.01105 0.00319 -0.00266 -0.01271 2 2S 0.03197 -0.07514 -0.11117 -0.06378 0.01136 3 2PX 0.20958 -0.42530 0.04083 0.10216 0.28406 4 2PY -0.11690 -0.02746 0.03300 0.01771 -0.22197 5 2PZ -0.17560 0.32658 -0.10056 -0.03144 -0.05289 6 3S -0.27844 0.33944 -0.06807 -0.21233 -0.31205 7 3PX -0.34096 0.67977 0.04373 -0.31060 -0.49936 8 3PY 0.37560 -0.37643 0.06255 -0.11368 0.00765 9 3PZ 0.24947 -0.65575 0.31151 0.15811 0.61400 10 4XX 0.00580 0.00646 0.00532 0.00335 0.00975 11 4YY -0.02393 0.00059 -0.01200 -0.01493 -0.02891 12 4ZZ -0.01606 -0.01303 -0.00235 -0.00511 -0.00711 13 4XY 0.00470 -0.00630 -0.00835 -0.00301 -0.00715 14 4XZ -0.04814 0.00080 -0.02596 -0.00402 -0.00663 15 4YZ -0.00862 -0.00406 0.05507 0.02038 -0.01709 16 2 C 1S 0.01395 -0.00838 0.01431 -0.00262 0.00053 17 2S -0.21854 0.01682 -0.19786 0.20511 0.02497 18 2PX 0.26834 0.02143 -0.00022 -0.60244 -0.31817 19 2PY 0.18298 0.00851 0.29965 0.00486 0.13299 20 2PZ -0.06335 -0.03484 0.04374 -0.05485 0.20475 21 3S 0.74056 -0.24196 0.43039 -0.65513 0.46992 22 3PX -0.39116 -0.14014 -0.38406 1.28565 0.57312 23 3PY -0.61208 0.01457 -0.67307 -0.02837 -0.45050 24 3PZ -0.24550 0.38645 0.09241 0.44691 0.09882 25 4XX -0.00163 0.01030 -0.01111 -0.01097 0.01417 26 4YY 0.01560 -0.00508 0.03445 0.03789 -0.00751 27 4ZZ -0.01444 -0.00489 -0.01712 -0.00582 0.01518 28 4XY -0.00392 0.02107 -0.01565 0.00189 0.02193 29 4XZ 0.03870 -0.02208 -0.00293 -0.00521 0.01393 30 4YZ 0.01260 0.02806 0.00577 -0.01374 0.01539 31 3 C 1S -0.01401 0.00846 0.01426 -0.00265 -0.00065 32 2S 0.21848 -0.01819 -0.19797 0.20487 -0.02704 33 2PX -0.26808 -0.02117 -0.00018 -0.60044 0.32083 34 2PY 0.18272 0.00647 -0.30043 -0.00456 0.13030 35 2PZ 0.06289 0.03467 0.04270 -0.05582 -0.20236 36 3S -0.73985 0.24551 0.42952 -0.65821 -0.46300 37 3PX 0.39130 0.13746 -0.38552 1.28262 -0.57922 38 3PY -0.61032 0.01972 0.67535 0.02680 -0.44210 39 3PZ 0.24757 -0.38475 0.09454 0.44561 -0.10366 40 4XX 0.00163 -0.01042 -0.01116 -0.01106 -0.01415 41 4YY -0.01559 0.00539 0.03447 0.03788 0.00752 42 4ZZ 0.01438 0.00473 -0.01711 -0.00595 -0.01544 43 4XY -0.00389 0.02119 0.01542 -0.00183 0.02186 44 4XZ -0.03873 0.02205 -0.00301 -0.00531 -0.01402 45 4YZ 0.01259 0.02801 -0.00593 0.01376 0.01508 46 4 C 1S 0.02710 0.01105 0.00297 -0.00257 0.01290 47 2S -0.03203 0.07426 -0.11105 -0.06403 -0.01158 48 2PX -0.20960 0.42525 0.03789 0.10034 -0.28205 49 2PY -0.11671 -0.02756 -0.03244 -0.01909 -0.22062 50 2PZ 0.17590 -0.32709 -0.09867 -0.03085 0.05345 51 3S 0.27726 -0.34052 -0.06862 -0.20917 0.31311 52 3PX 0.34110 -0.67856 0.04846 -0.30773 0.49883 53 3PY 0.37558 -0.37692 -0.06204 0.11421 0.00346 54 3PZ -0.24925 0.65849 0.30669 0.15352 -0.61279 55 4XX -0.00581 -0.00641 0.00547 0.00324 -0.01000 56 4YY 0.02395 -0.00069 -0.01220 -0.01476 0.02913 57 4ZZ 0.01607 0.01294 -0.00248 -0.00502 0.00722 58 4XY 0.00470 -0.00626 0.00837 0.00298 -0.00716 59 4XZ 0.04812 -0.00103 -0.02598 -0.00394 0.00676 60 4YZ -0.00860 -0.00441 -0.05510 -0.02045 -0.01726 61 5 H 1S -0.12503 -0.04814 0.07896 -0.01116 -0.11805 62 2S 0.07842 0.20110 -0.23056 -0.01134 -0.02435 63 6 H 1S 0.12507 0.04837 0.07825 -0.01036 0.11973 64 2S -0.07875 -0.20264 -0.22886 -0.01090 0.02205 65 7 C 1S -0.00301 0.01241 0.01247 0.01721 0.00349 66 2S -0.14517 -0.01144 -0.24277 0.17894 0.30945 67 2PX -0.25131 0.24602 -0.00275 0.08733 0.33628 68 2PY 0.09209 0.03540 -0.19405 0.05898 -0.35331 69 2PZ -0.00414 -0.02847 -0.30385 -0.10803 -0.10788 70 3S 0.82875 -0.15583 0.58406 -0.73669 -1.81279 71 3PX 0.69262 -0.66880 0.20533 -0.10710 -0.96875 72 3PY -0.46530 -0.11321 0.42025 -0.34291 1.06086 73 3PZ 0.46864 -0.05375 0.52560 -0.00362 -0.36157 74 4XX -0.01586 -0.02118 0.02845 -0.00616 0.02796 75 4YY 0.01911 0.00448 -0.00310 0.01188 -0.05514 76 4ZZ -0.00198 0.00766 -0.03122 0.02419 0.01500 77 4XY 0.00554 -0.00005 0.01238 -0.04186 -0.01472 78 4XZ 0.01722 -0.01090 0.01013 -0.00443 -0.00264 79 4YZ -0.00197 -0.00803 -0.01279 -0.01983 -0.00138 80 8 H 1S 0.03785 0.14320 0.09221 0.15516 -0.00667 81 2S 0.30794 -0.04332 -0.05714 0.10471 -0.30345 82 9 C 1S 0.00300 -0.01231 0.01254 0.01722 -0.00362 83 2S 0.14462 0.01033 -0.24305 0.17750 -0.30957 84 2PX 0.25086 -0.24580 -0.00210 0.08562 -0.33621 85 2PY 0.09205 0.03620 0.19368 -0.06046 -0.35306 86 2PZ 0.00394 0.02670 -0.30333 -0.10697 0.10879 87 3S -0.82784 0.15776 0.58258 -0.72957 1.81512 88 3PX -0.69203 0.66962 0.20273 -0.10295 0.96996 89 3PY -0.46534 -0.11448 -0.42058 0.34643 1.05892 90 3PZ -0.46785 0.05696 0.52339 -0.00386 0.36004 91 4XX 0.01585 0.02134 0.02824 -0.00635 -0.02771 92 4YY -0.01918 -0.00454 -0.00310 0.01209 0.05516 93 4ZZ 0.00201 -0.00778 -0.03118 0.02417 -0.01528 94 4XY 0.00550 -0.00001 -0.01240 0.04178 -0.01536 95 4XZ -0.01721 0.01098 0.01004 -0.00440 0.00233 96 4YZ -0.00195 -0.00783 0.01282 0.01985 -0.00205 97 10 H 1S -0.03776 -0.14187 0.09302 0.15554 0.00297 98 2S -0.30778 0.04321 -0.05816 0.10479 0.30563 99 11 H 1S -0.00809 0.11839 0.09477 0.08273 0.11881 100 2S -0.08379 -0.02751 0.18144 -0.03319 -0.15359 101 12 H 1S 0.00795 -0.11774 0.09528 0.08225 -0.11937 102 2S 0.08434 0.02917 0.18044 -0.03224 0.15758 103 13 O 1S 0.00306 -0.00532 0.00257 -0.01049 -0.00584 104 2S 0.08951 -0.08625 0.03219 0.03912 -0.05283 105 2PX -0.07776 0.11925 -0.13693 0.13301 0.06768 106 2PY -0.03030 0.05684 -0.09935 0.07875 0.01535 107 2PZ 0.01277 -0.13637 0.09712 -0.01327 -0.01228 108 3S -0.51416 0.45892 -0.39515 0.21442 0.50604 109 3PX 0.13527 -0.12414 0.21914 -0.22054 -0.19527 110 3PY 0.08222 -0.06026 0.05764 -0.06005 -0.10659 111 3PZ 0.06463 0.00479 0.05033 -0.05686 -0.12991 112 4XX 0.01615 -0.00968 -0.03320 0.01992 -0.01824 113 4YY 0.02506 -0.03816 0.02559 0.01240 0.00096 114 4ZZ 0.01862 -0.02229 0.01087 -0.00370 -0.02277 115 4XY -0.00929 0.00118 -0.00985 0.00302 0.02221 116 4XZ -0.01861 0.00559 -0.04167 -0.00035 0.02507 117 4YZ -0.02211 0.01688 -0.00353 0.02447 0.03977 118 14 C 1S 0.00000 0.00004 0.00618 0.02052 -0.00001 119 2S -0.00004 -0.00024 -0.09210 0.00947 0.00012 120 2PX -0.00004 -0.00012 -0.01962 -0.03793 0.00050 121 2PY -0.01460 0.05936 -0.00016 -0.00018 -0.04078 122 2PZ 0.00006 0.00068 0.15447 0.04666 -0.00110 123 3S 0.00000 0.00004 0.06236 -0.10404 0.00047 124 3PX 0.00063 0.00058 0.30973 -0.03022 -0.00279 125 3PY 0.01178 -0.09562 0.00042 0.00065 0.17806 126 3PZ 0.00001 -0.00205 -0.41040 -0.24243 0.00372 127 4XX 0.00000 -0.00003 0.00405 -0.01179 0.00031 128 4YY -0.00004 -0.00007 -0.02019 -0.00829 0.00022 129 4ZZ 0.00001 0.00013 0.01100 0.04667 -0.00041 130 4XY -0.00649 0.01355 -0.00001 0.00000 0.00509 131 4XZ 0.00006 0.00018 0.05211 0.01090 -0.00058 132 4YZ -0.00623 -0.00341 0.00004 0.00002 0.00593 133 15 H 1S -0.00030 -0.00047 -0.20243 0.11882 0.00190 134 2S -0.00014 -0.00051 -0.17284 -0.04185 0.00049 135 16 H 1S 0.00004 0.00088 0.13332 0.27271 -0.00226 136 2S -0.00025 0.00036 0.03652 -0.00129 0.00044 137 17 O 1S -0.00306 0.00533 0.00253 -0.01046 0.00597 138 2S -0.08959 0.08677 0.03148 0.03915 0.05311 139 2PX 0.07757 -0.11993 -0.13614 0.13285 -0.06787 140 2PY -0.03023 0.05712 0.09912 -0.07869 0.01671 141 2PZ -0.01279 0.13701 0.09633 -0.01352 0.01162 142 3S 0.51405 -0.46156 -0.39193 0.21300 -0.50927 143 3PX -0.13505 0.12518 0.21816 -0.21980 0.19662 144 3PY 0.08223 -0.06071 -0.05719 0.05977 -0.10828 145 3PZ -0.06440 -0.00453 0.05057 -0.05598 0.12969 146 4XX -0.01619 0.00961 -0.03331 0.01999 0.01821 147 4YY -0.02507 0.03842 0.02528 0.01234 -0.00110 148 4ZZ -0.01866 0.02244 0.01066 -0.00366 0.02327 149 4XY -0.00928 0.00121 0.00982 -0.00294 0.02227 150 4XZ 0.01852 -0.00582 -0.04167 -0.00051 -0.02476 151 4YZ -0.02210 0.01680 0.00347 -0.02429 0.04024 152 18 C 1S -0.03342 -0.01267 0.00235 0.02058 -0.00232 153 2S 0.36310 0.14236 -0.06206 -0.07645 0.02979 154 2PX 0.18171 0.05308 -0.12000 -0.02685 0.17495 155 2PY -0.43145 -0.38020 0.04076 -0.27276 -0.05931 156 2PZ 0.18978 0.00990 0.21919 -0.14465 0.11711 157 3S -1.35414 -0.49406 -0.19634 0.88272 -0.04723 158 3PX -0.73017 -0.17892 0.18401 0.18239 -0.57499 159 3PY 1.10558 1.17805 -0.03005 0.60567 0.56038 160 3PZ -0.70896 -0.22887 -0.55480 0.47609 -0.49286 161 4XX 0.00854 0.02165 0.02301 0.02164 0.01848 162 4YY -0.03526 -0.03475 -0.01651 0.01569 -0.00756 163 4ZZ 0.01895 0.01531 -0.02924 -0.00286 -0.01244 164 4XY -0.00601 -0.00612 -0.08189 0.00067 -0.00138 165 4XZ -0.00443 0.02041 -0.01863 0.04497 0.02128 166 4YZ -0.00845 0.00067 0.01212 0.02207 0.00429 167 19 H 1S -0.16688 -0.09365 0.26552 0.14331 -0.00038 168 2S -0.29324 -0.23834 -0.07105 -0.08537 -0.29396 169 20 H 1S -0.08949 -0.09972 -0.11443 0.01154 -0.17277 170 2S -0.27924 -0.27645 -0.11182 0.12558 -0.24256 171 21 C 1S 0.03344 0.01269 0.00230 0.02058 0.00218 172 2S -0.36323 -0.14254 -0.06102 -0.07673 -0.03011 173 2PX -0.18210 -0.05346 -0.11914 -0.02822 -0.17339 174 2PY -0.43136 -0.38019 -0.03804 0.27231 -0.06014 175 2PZ -0.18889 -0.00774 0.21915 -0.14572 -0.11559 176 3S 1.35471 0.49319 -0.20072 0.88331 0.04362 177 3PX 0.73100 0.17932 0.18051 0.18664 0.56935 178 3PY 1.10590 1.17772 0.02129 -0.60199 0.56131 179 3PZ 0.70610 0.22294 -0.55738 0.47968 0.48590 180 4XX -0.00855 -0.02155 0.02304 0.02156 -0.01881 181 4YY 0.03530 0.03473 -0.01670 0.01565 0.00764 182 4ZZ -0.01897 -0.01547 -0.02904 -0.00277 0.01233 183 4XY -0.00592 -0.00562 0.08187 -0.00063 -0.00096 184 4XZ 0.00445 -0.02045 -0.01861 0.04485 -0.02136 185 4YZ -0.00862 0.00051 -0.01220 -0.02205 0.00479 186 22 H 1S 0.08908 0.09889 -0.11498 0.01263 0.17221 187 2S 0.27914 0.27554 -0.11397 0.12682 0.23924 188 23 H 1S 0.16716 0.09523 0.26471 0.14305 -0.00052 189 2S 0.29324 0.23753 -0.07276 -0.08363 0.29164 86 87 88 89 90 V V V V V Eigenvalues -- 0.74712 0.76306 0.80486 0.81303 0.82474 1 1 C 1S 0.01226 -0.02004 -0.02024 0.01423 0.00358 2 2S -0.02234 0.21861 0.05075 -0.07727 -0.04155 3 2PX 0.21973 -0.07076 -0.06577 0.17899 -0.09724 4 2PY -0.11300 0.16050 0.17459 -0.23532 -0.00267 5 2PZ -0.04968 -0.20232 0.02560 -0.05840 -0.06317 6 3S -0.26995 -0.95192 0.57374 0.97685 -0.19603 7 3PX -0.16766 0.23141 0.28406 -0.25823 0.19243 8 3PY 0.25398 -0.45442 -0.64465 0.64709 -0.09000 9 3PZ 0.39075 0.45515 -0.66261 -0.05907 0.20470 10 4XX -0.02257 0.02447 0.00105 -0.04544 0.00854 11 4YY 0.01630 -0.00375 0.02827 0.01707 -0.00635 12 4ZZ 0.00169 -0.02146 -0.02638 0.02655 -0.00919 13 4XY 0.00062 0.02104 0.00267 -0.02251 0.01104 14 4XZ 0.00215 0.00213 -0.01635 0.00750 0.01041 15 4YZ 0.05017 0.05555 -0.00004 -0.02722 0.02496 16 2 C 1S -0.01330 0.00257 0.01212 -0.01068 -0.00453 17 2S -0.02128 0.13462 -0.15541 0.27149 -0.12689 18 2PX -0.05285 0.03442 0.33998 -0.02857 0.08314 19 2PY 0.28811 -0.10295 0.08687 -0.12292 0.03051 20 2PZ 0.04948 -0.55700 -0.16217 0.18787 -0.06260 21 3S 0.25557 0.13557 0.58310 -0.73721 0.49433 22 3PX 0.13706 0.12706 -1.21122 0.01433 -0.14547 23 3PY -1.04024 -0.00873 -0.02344 0.13615 -0.10915 24 3PZ 0.15853 1.25993 -0.06820 -0.78459 0.23166 25 4XX -0.01101 -0.03172 0.02422 -0.00877 0.00136 26 4YY 0.03199 0.02707 -0.03338 0.01837 -0.01722 27 4ZZ -0.01949 0.03471 0.01510 -0.00203 0.00398 28 4XY 0.00134 -0.00033 0.01277 0.00442 -0.00288 29 4XZ -0.00298 0.00954 0.01784 0.00125 -0.00674 30 4YZ 0.00546 -0.04397 0.00465 0.01689 -0.00795 31 3 C 1S -0.01330 0.00255 -0.01207 -0.01074 -0.00456 32 2S -0.02110 0.13446 0.15389 0.27173 -0.12699 33 2PX -0.05528 0.03452 -0.34006 -0.02918 0.08315 34 2PY -0.28938 0.10245 0.08655 0.12305 -0.03067 35 2PZ 0.05181 -0.55783 0.16226 0.18907 -0.06311 36 3S 0.26096 0.13631 -0.57977 -0.73422 0.49471 37 3PX 0.14096 0.12673 1.21236 0.01562 -0.14541 38 3PY 1.04524 0.01122 -0.02332 -0.13379 0.11059 39 3PZ 0.15643 1.26051 0.06925 -0.78542 0.23425 40 4XX -0.01090 -0.03183 -0.02415 -0.00893 0.00129 41 4YY 0.03186 0.02723 0.03335 0.01850 -0.01714 42 4ZZ -0.01929 0.03463 -0.01527 -0.00200 0.00395 43 4XY -0.00160 0.00035 0.01273 -0.00428 0.00288 44 4XZ -0.00282 0.00948 -0.01781 0.00126 -0.00682 45 4YZ -0.00563 0.04404 0.00464 -0.01692 0.00802 46 4 C 1S 0.01219 -0.02002 0.02025 0.01438 0.00352 47 2S -0.02246 0.21886 -0.05096 -0.07783 -0.04095 48 2PX 0.22253 -0.07135 0.06520 0.17849 -0.09766 49 2PY 0.11471 -0.16128 0.17388 0.23687 0.00311 50 2PZ -0.05065 -0.20227 -0.02536 -0.05962 -0.06326 51 3S -0.27207 -0.95428 -0.57626 0.97200 -0.19971 52 3PX -0.17239 0.23244 -0.28328 -0.25559 0.19380 53 3PY -0.25445 0.45417 -0.64160 -0.65364 0.08926 54 3PZ 0.39758 0.45523 0.66264 -0.05061 0.20543 55 4XX -0.02253 0.02453 -0.00093 -0.04553 0.00863 56 4YY 0.01601 -0.00383 -0.02842 0.01692 -0.00650 57 4ZZ 0.00168 -0.02140 0.02645 0.02665 -0.00917 58 4XY -0.00059 -0.02102 0.00249 0.02249 -0.01102 59 4XZ 0.00214 0.00219 0.01640 0.00748 0.01048 60 4YZ -0.05001 -0.05563 -0.00011 0.02725 -0.02500 61 5 H 1S 0.16012 -0.03620 -0.01095 0.02813 0.08462 62 2S -0.32001 -0.11160 0.43501 -0.20727 -0.17829 63 6 H 1S 0.15907 -0.03601 0.01178 0.02851 0.08468 64 2S -0.32085 -0.11215 -0.43443 -0.21279 -0.17883 65 7 C 1S -0.00485 -0.00631 -0.00772 0.00232 -0.02182 66 2S 0.13039 0.14732 0.06512 0.03790 0.01832 67 2PX 0.00920 -0.16242 0.14976 -0.09543 -0.02921 68 2PY -0.02768 -0.09426 -0.45798 0.11309 -0.01663 69 2PZ 0.02812 0.20285 0.16797 -0.02325 -0.01253 70 3S -0.11744 0.23056 -1.02589 -0.13615 0.06343 71 3PX 0.12889 0.10522 -0.61694 0.23377 0.04069 72 3PY 0.11885 0.33259 1.70519 -0.30420 0.11391 73 3PZ -0.06318 -0.19067 -0.36475 0.14682 -0.05431 74 4XX 0.01197 -0.02353 0.01194 0.02510 -0.04625 75 4YY 0.02167 0.03101 -0.07969 -0.01760 0.01794 76 4ZZ -0.01817 0.00377 0.02494 0.02691 -0.01480 77 4XY 0.07020 0.03952 -0.00319 0.00068 0.00223 78 4XZ -0.02714 0.02693 0.01677 0.05700 -0.05354 79 4YZ 0.05115 -0.01244 -0.01760 -0.02227 0.02975 80 8 H 1S -0.30479 0.03169 0.15961 0.11667 -0.23277 81 2S 0.31066 -0.22700 -0.76517 0.03513 0.12974 82 9 C 1S -0.00482 -0.00629 0.00772 0.00234 -0.02178 83 2S 0.13357 0.14583 -0.06506 0.03736 0.01799 84 2PX 0.01242 -0.16369 -0.14920 -0.09599 -0.02930 85 2PY 0.03137 0.09201 -0.45770 -0.11527 0.01744 86 2PZ 0.02737 0.20285 -0.16803 -0.02422 -0.01125 87 3S -0.13581 0.23964 1.02499 -0.13150 0.06135 88 3PX 0.11953 0.10965 0.61607 0.23648 0.03962 89 3PY -0.12996 -0.32560 1.70476 0.31138 -0.11847 90 3PZ -0.06742 -0.18796 0.36314 0.14948 -0.05892 91 4XX 0.01222 -0.02365 -0.01213 0.02511 -0.04625 92 4YY 0.02106 0.03141 0.07978 -0.01722 0.01775 93 4ZZ -0.01798 0.00363 -0.02499 0.02667 -0.01475 94 4XY -0.07005 -0.03957 -0.00310 -0.00071 -0.00224 95 4XZ -0.02712 0.02692 -0.01705 0.05692 -0.05355 96 4YZ -0.05113 0.01239 -0.01783 0.02221 -0.02974 97 10 H 1S -0.30464 0.03156 -0.16025 0.11558 -0.23247 98 2S 0.30715 -0.22427 0.76546 0.03910 0.12592 99 11 H 1S 0.03126 0.13904 0.02174 0.04555 -0.05991 100 2S 0.43375 -0.05341 -0.10212 0.00619 0.03198 101 12 H 1S 0.03224 0.13847 -0.02181 0.04551 -0.05995 102 2S 0.43195 -0.05370 0.10097 0.00532 0.03161 103 13 O 1S 0.01077 0.00576 0.00408 0.00803 -0.00381 104 2S 0.03491 -0.02275 -0.03007 -0.18156 0.17798 105 2PX 0.04292 -0.07597 -0.01733 -0.19281 0.17571 106 2PY -0.16267 -0.08075 0.01319 -0.04404 0.02579 107 2PZ -0.07615 0.00927 0.00100 -0.07592 0.20051 108 3S -0.26140 -0.07671 0.13736 0.00626 -0.14801 109 3PX 0.05415 0.11307 0.09946 0.26621 -0.11877 110 3PY 0.19241 0.03858 -0.12439 0.23139 -0.13591 111 3PZ -0.04914 0.02460 0.02620 -0.06384 -0.31850 112 4XX 0.00705 0.00822 -0.01890 -0.04717 0.07351 113 4YY -0.02045 -0.01746 0.02980 -0.06174 0.06070 114 4ZZ 0.04629 -0.01048 -0.01706 -0.05534 0.03656 115 4XY -0.01385 -0.00853 0.03104 0.02252 -0.03538 116 4XZ 0.03073 0.00719 0.00352 -0.03574 -0.00760 117 4YZ -0.03935 -0.01432 0.01020 0.03357 0.02399 118 14 C 1S 0.01031 -0.01308 0.00012 -0.03638 0.04839 119 2S 0.06051 0.09794 0.00032 -0.29446 0.17754 120 2PX 0.10446 0.07458 -0.00076 0.33838 0.11415 121 2PY 0.00007 -0.00002 0.00342 0.00015 -0.00009 122 2PZ -0.25450 -0.04922 0.00068 -0.54428 -0.68797 123 3S -0.01795 -0.15526 -0.00083 0.67910 -0.44938 124 3PX -0.66016 -0.20941 0.00102 -0.61497 -0.35130 125 3PY -0.00087 0.00018 -0.07795 -0.00032 0.00011 126 3PZ 0.78183 0.14722 -0.00205 1.32602 1.42330 127 4XX 0.05434 -0.01379 0.00010 -0.05380 -0.04506 128 4YY 0.05374 0.03190 0.00005 -0.02640 0.01359 129 4ZZ -0.06082 -0.01819 0.00005 0.01010 0.11156 130 4XY -0.00006 0.00000 0.01158 0.00003 0.00000 131 4XZ -0.11368 -0.00892 -0.00013 0.06823 0.07692 132 4YZ -0.00009 0.00002 0.01394 0.00004 -0.00003 133 15 H 1S 0.42983 -0.10579 0.00143 -0.53915 -0.10229 134 2S 0.18982 0.23699 -0.00196 1.03437 1.09367 135 16 H 1S -0.32976 -0.14090 0.00061 0.00706 0.76024 136 2S 0.03559 0.06900 0.00130 -1.06656 -1.32144 137 17 O 1S 0.01072 0.00578 -0.00412 0.00801 -0.00383 138 2S 0.03441 -0.02241 0.03079 -0.18137 0.17783 139 2PX 0.04352 -0.07624 0.01872 -0.19293 0.17572 140 2PY 0.16237 0.08080 0.01313 0.04403 -0.02571 141 2PZ -0.07636 0.00934 -0.00086 -0.07575 0.20059 142 3S -0.25648 -0.07923 -0.13709 0.00512 -0.14685 143 3PX 0.05224 0.11384 -0.10118 0.26612 -0.11910 144 3PY -0.19126 -0.03918 -0.12368 -0.23184 0.13628 145 3PZ -0.05021 0.02498 -0.02611 -0.06403 -0.31837 146 4XX 0.00692 0.00835 0.01912 -0.04716 0.07343 147 4YY -0.02037 -0.01748 -0.02955 -0.06190 0.06072 148 4ZZ 0.04604 -0.01033 0.01725 -0.05516 0.03652 149 4XY 0.01362 0.00868 0.03114 -0.02240 0.03529 150 4XZ 0.03100 0.00708 -0.00345 -0.03573 -0.00758 151 4YZ 0.03900 0.01449 0.01028 -0.03348 -0.02397 152 18 C 1S 0.00491 0.02118 -0.00066 0.00548 -0.00249 153 2S -0.06892 0.08087 -0.01321 0.05581 0.04225 154 2PX 0.04898 -0.18892 -0.01338 -0.01729 0.02814 155 2PY -0.14833 -0.13639 0.22755 0.00301 0.03299 156 2PZ 0.05460 -0.02886 0.38707 -0.06941 -0.03323 157 3S 0.26766 0.14653 0.07977 -0.35809 -0.14357 158 3PX -0.21659 0.65298 -0.22996 -0.01041 -0.03266 159 3PY 0.45780 0.15050 -1.04958 -0.17475 -0.06061 160 3PZ -0.30398 0.14099 -1.30815 0.19026 -0.01486 161 4XX -0.00639 0.02775 -0.04705 0.02595 0.00365 162 4YY 0.01685 0.00225 0.01881 -0.00961 0.00603 163 4ZZ -0.01466 0.00974 0.02140 -0.00788 -0.00606 164 4XY -0.04702 -0.00061 0.00232 0.00568 -0.01018 165 4XZ 0.01869 0.00572 -0.01296 -0.00606 -0.01200 166 4YZ -0.02505 0.04250 -0.01025 0.00549 0.01621 167 19 H 1S 0.05691 0.24693 -0.19048 0.11653 0.02694 168 2S -0.20214 0.20477 0.36087 -0.01992 -0.04439 169 20 H 1S -0.01751 0.08862 0.17605 -0.00320 -0.05393 170 2S -0.26023 0.15184 -0.54918 0.21642 0.08053 171 21 C 1S 0.00491 0.02121 0.00058 0.00546 -0.00247 172 2S -0.06871 0.08091 0.01291 0.05621 0.04186 173 2PX 0.05105 -0.18950 0.01372 -0.01738 0.02711 174 2PY 0.14831 0.13642 0.22686 -0.00280 -0.03259 175 2PZ 0.05497 -0.02923 -0.38768 -0.07029 -0.03237 176 3S 0.26707 0.14522 -0.07746 -0.36108 -0.14344 177 3PX -0.22411 0.65448 0.23008 -0.00997 -0.02944 178 3PY -0.46098 -0.15025 -1.04851 0.17288 0.05851 179 3PZ -0.30669 0.14113 1.30960 0.19169 -0.01675 180 4XX -0.00630 0.02778 0.04695 0.02621 0.00358 181 4YY 0.01694 0.00212 -0.01873 -0.00965 0.00593 182 4ZZ -0.01483 0.00985 -0.02146 -0.00811 -0.00596 183 4XY 0.04705 0.00062 0.00255 -0.00564 0.01014 184 4XZ 0.01874 0.00567 0.01294 -0.00616 -0.01204 185 4YZ 0.02496 -0.04245 -0.01043 -0.00553 -0.01622 186 22 H 1S -0.01881 0.08901 -0.17729 -0.00425 -0.05337 187 2S -0.26156 0.15212 0.54947 0.21803 0.07856 188 23 H 1S 0.05679 0.24705 0.19021 0.11760 0.02683 189 2S -0.20520 0.20519 -0.36215 -0.02104 -0.04284 91 92 93 94 95 V V V V V Eigenvalues -- 0.83568 0.84781 0.84912 0.85910 0.86660 1 1 C 1S 0.01255 -0.01400 0.01547 0.00242 -0.02009 2 2S -0.25399 0.11489 0.03793 0.05308 0.19919 3 2PX 0.03009 0.01827 -0.33352 -0.01904 0.18896 4 2PY 0.35150 0.14046 -0.43892 -0.10426 0.09694 5 2PZ -0.04100 0.08096 -0.27731 -0.19610 0.45486 6 3S 1.50957 -0.61507 -1.43334 0.39659 0.17014 7 3PX -0.19851 -0.07232 1.39469 0.04192 -0.57326 8 3PY -0.79427 -0.27840 1.95963 0.35461 -0.59514 9 3PZ -0.26852 -0.07978 1.49295 0.26306 -1.43813 10 4XX -0.01697 0.01221 0.00974 -0.03506 0.01868 11 4YY 0.04403 0.00246 -0.06353 0.01839 0.03639 12 4ZZ -0.02797 -0.01511 0.01984 0.01812 -0.00615 13 4XY 0.00162 0.00034 -0.00829 -0.02053 -0.01844 14 4XZ -0.02265 -0.01510 0.00548 -0.01944 -0.03003 15 4YZ -0.00645 -0.00076 -0.00570 0.00666 -0.04863 16 2 C 1S 0.01288 0.01185 -0.00805 0.00058 -0.02483 17 2S -0.06611 -0.00726 -0.06922 0.08972 0.23066 18 2PX 0.13297 -0.13687 0.25456 -0.02670 0.02285 19 2PY 0.00006 0.17853 0.23581 -0.04487 0.23460 20 2PZ 0.00513 -0.01902 0.16280 0.01880 0.12374 21 3S 0.32156 -0.16358 1.45025 -0.05346 -0.78213 22 3PX -0.48997 0.27869 -1.40490 -0.19903 -0.30509 23 3PY 0.28718 -0.31586 -1.21487 -0.00590 -0.25692 24 3PZ -0.74936 0.37583 -0.49758 -0.32880 -0.36172 25 4XX 0.03969 0.01086 -0.01110 0.01106 0.05054 26 4YY -0.04022 0.00979 -0.00055 -0.00258 -0.08245 27 4ZZ 0.01088 -0.00316 0.03247 0.00417 0.03975 28 4XY 0.00201 0.00858 -0.03216 -0.01358 -0.00913 29 4XZ 0.03139 -0.00011 0.00022 0.00558 0.00507 30 4YZ 0.00536 -0.00703 0.00152 -0.01006 0.04981 31 3 C 1S -0.01300 0.01229 0.00733 0.00058 0.02484 32 2S 0.06660 -0.00332 0.06928 0.09029 -0.23056 33 2PX -0.13228 -0.15226 -0.24585 -0.02816 -0.02272 34 2PY 0.00049 -0.16309 0.24629 0.04691 0.23592 35 2PZ -0.00482 -0.02789 -0.16128 0.01909 -0.12394 36 3S -0.32082 -0.25297 -1.43826 -0.06752 0.78243 37 3PX 0.48946 0.36507 1.38874 -0.19230 0.30345 38 3PY 0.28893 0.24161 -1.23236 -0.00694 -0.26030 39 3PZ 0.74652 0.40518 0.47541 -0.33058 0.35908 40 4XX -0.03977 0.01108 0.01042 0.01129 -0.05056 41 4YY 0.04020 0.01027 -0.00004 -0.00279 0.08248 42 4ZZ -0.01086 -0.00535 -0.03232 0.00393 -0.03982 43 4XY 0.00200 -0.01056 -0.03173 0.01335 -0.00929 44 4XZ -0.03134 -0.00042 -0.00019 0.00550 -0.00513 45 4YZ 0.00524 0.00712 0.00102 0.00964 0.04970 46 4 C 1S -0.01244 -0.01488 -0.01460 0.00224 0.02008 47 2S 0.25384 0.11322 -0.04521 0.05270 -0.19892 48 2PX -0.03037 0.03769 0.33283 -0.01565 -0.18896 49 2PY 0.35268 -0.16310 -0.42967 0.10059 0.09668 50 2PZ 0.04016 0.09730 0.27353 -0.19134 -0.45562 51 3S -1.50708 -0.53607 1.46710 0.41342 -0.16686 52 3PX 0.19941 -0.15398 -1.39111 0.02846 0.57382 53 3PY -0.79655 0.38398 1.93904 -0.33769 -0.59446 54 3PZ 0.27075 -0.16782 -1.49011 0.24160 1.43821 55 4XX 0.01676 0.01167 -0.01029 -0.03514 -0.01872 56 4YY -0.04394 0.00580 0.06308 0.01901 -0.03646 57 4ZZ 0.02816 -0.01592 -0.01891 0.01805 0.00629 58 4XY 0.00174 -0.00088 -0.00855 0.02050 -0.01827 59 4XZ 0.02264 -0.01504 -0.00431 -0.01960 0.03011 60 4YZ -0.00636 0.00028 -0.00573 -0.00647 -0.04845 61 5 H 1S 0.00757 -0.08079 0.18258 0.01376 -0.32314 62 2S 0.22318 0.29200 -1.43130 -0.27747 1.28231 63 6 H 1S -0.00702 -0.09055 -0.17688 0.01084 0.32289 64 2S -0.22532 0.37232 1.41314 -0.26000 -1.28246 65 7 C 1S -0.01143 0.01802 -0.01173 -0.00752 -0.00197 66 2S 0.20763 -0.10676 0.02165 -0.17932 -0.03779 67 2PX 0.03342 0.28220 0.00840 -0.14864 -0.06518 68 2PY 0.07621 -0.17622 0.10286 0.06735 0.29347 69 2PZ -0.43151 0.17811 -0.21466 -0.07080 -0.13778 70 3S 0.14147 0.27469 0.02053 0.21762 0.57245 71 3PX 0.25840 -0.43737 0.08066 0.38403 0.27906 72 3PY -0.86565 0.36471 -0.07534 -0.12419 -0.85364 73 3PZ 1.63598 -0.42417 0.73194 0.25866 0.42977 74 4XX 0.00639 -0.00506 0.03311 0.03814 0.01778 75 4YY 0.02535 0.00728 0.00844 -0.02748 0.03869 76 4ZZ 0.02278 -0.01129 -0.03334 -0.01442 -0.03357 77 4XY 0.00164 -0.00476 0.01230 -0.00307 0.01093 78 4XZ 0.01039 0.01891 -0.00501 -0.00242 -0.01682 79 4YZ 0.00338 -0.01440 0.00951 -0.03408 0.01805 80 8 H 1S -0.01657 0.09101 -0.23081 0.00725 -0.23059 81 2S 1.13848 -0.46583 0.53484 0.13173 0.63621 82 9 C 1S 0.01138 0.01873 0.01073 -0.00747 0.00189 83 2S -0.20650 -0.10892 -0.01419 -0.18012 0.03652 84 2PX -0.03504 0.28094 -0.02389 -0.14920 0.06370 85 2PY 0.07500 0.18265 0.09290 -0.06885 0.29319 86 2PZ 0.43065 0.19312 0.20458 -0.07068 0.13746 87 3S -0.14468 0.27242 -0.03811 0.22351 -0.57010 88 3PX -0.25558 -0.44288 -0.05764 0.38635 -0.27635 89 3PY -0.86303 -0.37343 -0.05443 0.13110 -0.85339 90 3PZ -1.63306 -0.47698 -0.70793 0.25811 -0.42796 91 4XX -0.00617 -0.00706 -0.03304 0.03804 -0.01762 92 4YY -0.02545 0.00664 -0.00871 -0.02720 -0.03885 93 4ZZ -0.02264 -0.00943 0.03418 -0.01446 0.03349 94 4XY 0.00157 0.00551 0.01208 0.00309 0.01094 95 4XZ -0.01041 0.01913 0.00419 -0.00250 0.01687 96 4YZ 0.00329 0.01492 0.00851 0.03402 0.01833 97 10 H 1S 0.01637 0.10462 0.22560 0.00722 0.23070 98 2S -1.13505 -0.50382 -0.50832 0.13316 -0.63598 99 11 H 1S 0.00295 -0.01199 0.15660 0.01265 0.28023 100 2S 0.03434 0.16466 -0.63336 0.04408 -0.69055 101 12 H 1S -0.00290 -0.02196 -0.15534 0.01196 -0.27981 102 2S -0.03409 0.20508 0.62042 0.04903 0.68793 103 13 O 1S 0.00564 -0.00124 0.00258 0.00109 -0.00061 104 2S 0.05977 -0.08465 -0.03756 0.04915 0.06795 105 2PX 0.03272 -0.06193 -0.01853 0.04902 -0.04417 106 2PY 0.00384 -0.03474 -0.04116 0.02096 0.01551 107 2PZ -0.11010 0.02577 0.01379 0.00313 0.06102 108 3S -0.44924 0.32160 -0.11451 -0.32672 -0.21395 109 3PX 0.13634 0.03890 0.13859 0.02758 0.06196 110 3PY 0.10181 -0.06028 0.04715 0.04643 0.03213 111 3PZ 0.04525 -0.06580 0.00180 -0.00497 -0.05689 112 4XX 0.01353 0.00565 -0.03802 -0.04713 0.01145 113 4YY 0.01391 -0.03680 -0.01463 0.05671 -0.00073 114 4ZZ 0.01932 -0.03986 0.01362 0.02819 0.03905 115 4XY -0.01589 -0.01969 -0.01278 0.03678 -0.01746 116 4XZ -0.00868 0.01961 -0.00013 -0.02895 0.01086 117 4YZ 0.00530 0.02673 -0.01245 -0.00716 -0.01500 118 14 C 1S 0.00002 -0.02397 0.00056 0.02831 0.00008 119 2S -0.00096 0.31784 -0.00832 -0.59400 -0.00249 120 2PX -0.00065 0.19457 -0.00483 -0.21493 -0.00094 121 2PY -0.00074 -0.00007 -0.00219 -0.00004 -0.00929 122 2PZ 0.00126 -0.19863 0.00556 -0.11720 -0.00013 123 3S 0.00195 -0.61839 0.01645 1.22455 0.00518 124 3PX 0.00144 -0.53369 0.01346 0.49921 0.00226 125 3PY -0.00701 -0.00285 -0.09528 -0.00021 0.00538 126 3PZ -0.00206 0.28958 -0.00874 0.49444 0.00114 127 4XX 0.00024 -0.06539 0.00159 0.07532 0.00027 128 4YY -0.00017 0.06313 -0.00153 -0.11121 -0.00043 129 4ZZ -0.00016 0.01435 -0.00040 -0.00164 -0.00006 130 4XY 0.00332 -0.00031 -0.01039 0.00002 -0.00183 131 4XZ -0.00029 0.04597 -0.00115 -0.02616 -0.00013 132 4YZ -0.00987 0.00020 0.00671 0.00001 0.00534 133 15 H 1S 0.00158 -0.41007 0.00997 0.47310 0.00182 134 2S -0.00363 0.92111 -0.02375 -0.78789 -0.00368 135 16 H 1S -0.00099 -0.00235 -0.00033 0.18052 0.00043 136 2S 0.00165 -0.02293 0.00145 -0.76021 -0.00239 137 17 O 1S -0.00561 -0.00143 -0.00250 0.00108 0.00061 138 2S -0.05957 -0.08288 0.04111 0.04975 -0.06777 139 2PX -0.03273 -0.06077 0.02162 0.04891 0.04451 140 2PY 0.00382 0.03233 -0.04243 -0.02124 0.01541 141 2PZ 0.10922 0.02540 -0.01585 0.00327 -0.06124 142 3S 0.44731 0.33107 0.09862 -0.32796 0.21174 143 3PX -0.13619 0.02963 -0.14071 0.02714 -0.06189 144 3PY 0.10083 0.06348 0.04286 -0.04664 0.03191 145 3PZ -0.04389 -0.06597 0.00227 -0.00506 0.05726 146 4XX -0.01368 0.00778 0.03766 -0.04685 -0.01182 147 4YY -0.01386 -0.03604 0.01607 0.05672 0.00105 148 4ZZ -0.01908 -0.04079 -0.01182 0.02838 -0.03890 149 4XY -0.01605 0.01883 -0.01377 -0.03674 -0.01775 150 4XZ 0.00863 0.01959 -0.00097 -0.02891 -0.01110 151 4YZ 0.00551 -0.02740 -0.01108 0.00718 -0.01491 152 18 C 1S -0.00708 -0.00236 -0.00892 0.01123 0.00081 153 2S 0.15942 -0.23305 0.11678 0.18704 0.05390 154 2PX 0.38923 -0.16686 0.00961 -0.39042 -0.18699 155 2PY 0.22272 -0.09195 0.18298 0.04254 0.14462 156 2PZ -0.24110 0.31507 0.14268 0.28312 0.18860 157 3S -0.14684 0.85951 -0.89674 -0.76275 -0.07584 158 3PX -1.39341 0.17019 -0.26262 0.61984 0.42957 159 3PY -1.09255 0.40777 -0.94272 -0.32940 -0.51695 160 3PZ 0.41781 -0.49195 -1.13357 -0.36942 -0.85185 161 4XX -0.01267 -0.06064 0.03482 -0.02709 -0.00381 162 4YY 0.02653 -0.00655 0.02154 0.00211 0.01354 163 4ZZ 0.00687 0.03760 -0.06872 0.05597 -0.00063 164 4XY -0.00460 0.04167 -0.00596 0.07054 0.01474 165 4XZ 0.00582 0.02680 -0.04404 -0.02912 -0.00062 166 4YZ 0.00822 -0.08250 0.00867 -0.03934 0.00628 167 19 H 1S -0.05910 -0.34405 0.13522 -0.17115 -0.06923 168 2S -0.48278 0.33617 0.09508 0.85414 0.56320 169 20 H 1S -0.09556 0.27963 -0.16588 0.37609 -0.01430 170 2S 0.65573 -0.85555 -0.04574 -0.43549 -0.42661 171 21 C 1S 0.00709 -0.00181 0.00895 0.01130 -0.00075 172 2S -0.15806 -0.24090 -0.10369 0.18641 -0.05303 173 2PX -0.38849 -0.16792 0.00291 -0.39068 0.18538 174 2PY 0.22253 0.10445 0.17718 -0.04206 0.14394 175 2PZ 0.23955 0.30617 -0.16313 0.28369 -0.18813 176 3S 0.14201 0.91364 0.84888 -0.75583 0.07132 177 3PX 1.39259 0.19035 0.24876 0.62223 -0.42597 178 3PY -1.09093 -0.46881 -0.91667 0.32755 -0.51270 179 3PZ -0.41464 -0.42088 1.16435 -0.36801 0.85219 180 4XX 0.01287 -0.06241 -0.03096 -0.02725 0.00382 181 4YY -0.02642 -0.00779 -0.02108 0.00211 -0.01364 182 4ZZ -0.00699 0.04123 0.06595 0.05627 0.00083 183 4XY -0.00442 -0.04184 -0.00296 -0.07058 0.01457 184 4XZ -0.00596 0.02946 0.04268 -0.02863 0.00038 185 4YZ 0.00792 0.08307 0.00354 0.03955 0.00628 186 22 H 1S 0.09450 0.28922 0.14608 0.37675 0.01547 187 2S -0.65168 -0.85202 0.09968 -0.43723 0.42626 188 23 H 1S 0.06040 -0.35057 -0.11357 -0.17191 0.06962 189 2S 0.48173 0.33001 -0.12047 0.85552 -0.56031 96 97 98 99 100 V V V V V Eigenvalues -- 0.88229 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02131 0.00681 0.00477 0.00554 -0.00764 2 2S 0.00998 -0.10211 -0.14374 -0.02001 0.32313 3 2PX 0.21905 -0.07833 0.06298 0.00401 0.19868 4 2PY 0.12708 0.24726 -0.09337 0.08659 0.20428 5 2PZ 0.26872 -0.38564 0.18764 -0.05749 0.36276 6 3S 0.25740 -0.06000 1.07041 -0.76356 -0.90269 7 3PX -0.39181 0.32612 -0.35832 -0.05212 -0.50356 8 3PY -0.19545 -1.47480 0.48538 -0.67745 -0.63651 9 3PZ -0.87922 2.04496 -1.23235 0.11461 -0.87841 10 4XX 0.02891 -0.02089 -0.01267 -0.00059 0.02032 11 4YY -0.01114 0.02752 -0.01778 -0.03631 0.00906 12 4ZZ -0.02035 -0.03496 0.04482 0.02648 0.02663 13 4XY -0.03160 0.00457 -0.00505 0.06962 -0.01825 14 4XZ 0.00064 -0.02685 0.01005 0.03440 -0.04267 15 4YZ -0.07039 0.02082 0.00394 0.04756 -0.04596 16 2 C 1S 0.00066 0.01285 0.01893 0.01040 0.01557 17 2S -0.14081 0.06915 -0.36472 -0.12992 -0.01501 18 2PX 0.02536 -0.20273 -0.00454 -0.01625 0.00098 19 2PY -0.21725 0.08429 -0.56260 -0.10575 -0.24424 20 2PZ 0.08299 -0.18610 0.22021 -0.06251 -0.01837 21 3S -0.17806 0.84660 0.34443 0.36061 -0.09867 22 3PX -0.09634 0.71641 -0.49589 0.47601 0.15727 23 3PY 0.76881 -0.45553 1.66266 0.41495 0.79108 24 3PZ -0.45583 1.62156 -1.10587 0.86586 0.22290 25 4XX -0.01899 0.01315 -0.02526 0.01869 -0.00327 26 4YY 0.00738 0.00979 0.06503 0.00359 0.03562 27 4ZZ -0.03143 0.01768 -0.08007 -0.03157 -0.03979 28 4XY 0.02641 -0.00763 0.02741 0.00927 0.00298 29 4XZ -0.02749 0.03108 -0.00563 0.02210 0.03278 30 4YZ 0.01751 -0.05785 0.04500 -0.03402 0.01627 31 3 C 1S 0.00044 -0.01297 -0.01879 0.01048 0.01557 32 2S -0.13766 -0.06837 0.36457 -0.13396 -0.01609 33 2PX 0.02538 0.20319 0.00449 -0.01402 0.00094 34 2PY 0.21259 0.08418 -0.56217 0.11083 0.24462 35 2PZ 0.08185 0.18596 -0.22063 -0.05906 -0.01826 36 3S -0.18275 -0.84731 -0.33993 0.35910 -0.09693 37 3PX -0.09384 -0.72019 0.50003 0.46146 0.15607 38 3PY -0.75522 -0.45440 1.66243 -0.43113 -0.79183 39 3PZ -0.45094 -1.62616 1.11381 0.84081 0.22044 40 4XX -0.01870 -0.01341 0.02555 0.01845 -0.00325 41 4YY 0.00672 -0.00990 -0.06489 0.00409 0.03556 42 4ZZ -0.03077 -0.01725 0.07984 -0.03245 -0.03988 43 4XY -0.02631 -0.00759 0.02757 -0.00954 -0.00298 44 4XZ -0.02745 -0.03120 0.00604 0.02176 0.03272 45 4YZ -0.01739 -0.05816 0.04562 0.03317 -0.01642 46 4 C 1S -0.02139 -0.00681 -0.00457 0.00552 -0.00765 47 2S 0.01159 0.10132 0.14386 -0.01995 0.32298 48 2PX 0.21915 0.07744 -0.06425 0.00470 0.19889 49 2PY -0.12643 0.24895 -0.09338 -0.08320 -0.20372 50 2PZ 0.26861 0.38502 -0.19014 -0.05304 0.36342 51 3S 0.24761 0.06684 -1.07791 -0.75527 -0.90152 52 3PX -0.39049 -0.32260 0.35940 -0.05657 -0.50457 53 3PY 0.19334 -1.48308 0.49148 0.65752 0.63363 54 3PZ -0.87486 -2.04192 1.23821 0.08619 -0.88204 55 4XX 0.02900 0.02089 0.01238 -0.00036 0.02033 56 4YY -0.01091 -0.02726 0.01755 -0.03695 0.00917 57 4ZZ -0.02074 0.03466 -0.04432 0.02728 0.02655 58 4XY 0.03165 0.00513 -0.00588 -0.06946 0.01823 59 4XZ 0.00047 0.02671 -0.00976 0.03485 -0.04274 60 4YZ 0.07051 0.02110 0.00298 -0.04732 0.04594 61 5 H 1S -0.26134 0.04267 -0.03060 0.31311 -0.18758 62 2S 0.83020 -0.58446 0.28550 -0.08333 1.15460 63 6 H 1S -0.26160 -0.04456 0.03540 0.31298 -0.18770 64 2S 0.82990 0.58217 -0.29171 -0.07728 1.15560 65 7 C 1S -0.00491 0.00322 -0.00744 0.00917 -0.00625 66 2S -0.39779 0.15037 -0.03057 -0.21367 0.36062 67 2PX -0.15057 0.05225 0.00085 0.14336 -0.00955 68 2PY -0.14604 0.12019 0.09809 -0.13280 0.16688 69 2PZ 0.22982 -0.23808 -0.21032 0.18847 -0.25257 70 3S 0.96648 -0.20526 0.52191 0.49626 -0.83157 71 3PX 0.19141 0.12035 0.26549 -0.34849 0.10323 72 3PY 0.39686 -0.54157 -0.68019 0.25488 -0.45265 73 3PZ -0.42730 0.83747 0.78734 -0.44611 0.59041 74 4XX -0.03892 0.01953 0.02138 -0.02181 0.02825 75 4YY -0.01882 0.02146 0.02185 -0.01307 0.01993 76 4ZZ -0.00335 0.00280 -0.02023 0.01908 0.00557 77 4XY -0.02735 0.00264 0.00109 -0.04093 0.04942 78 4XZ -0.00388 0.00799 -0.00949 0.05610 -0.00381 79 4YZ -0.05369 0.00746 0.01594 -0.01934 0.05176 80 8 H 1S 0.14564 -0.06611 -0.15891 0.16432 -0.22133 81 2S -0.76065 0.78637 0.70012 -0.68143 0.92326 82 9 C 1S -0.00484 -0.00330 0.00756 0.00903 -0.00627 83 2S -0.39791 -0.14806 0.03137 -0.21508 0.35995 84 2PX -0.15066 -0.05320 0.00154 0.14312 -0.00966 85 2PY 0.14663 0.11902 0.09804 0.13292 -0.16710 86 2PZ 0.23165 0.23677 0.21042 0.18770 -0.25244 87 3S 0.96361 0.20002 -0.52480 0.50298 -0.83031 88 3PX 0.18970 -0.11825 -0.26972 -0.34729 0.10316 89 3PY -0.40161 -0.53932 -0.67908 -0.25318 0.45268 90 3PZ -0.43428 -0.83393 -0.78764 -0.44268 0.58922 91 4XX -0.03906 -0.01931 -0.02115 -0.02168 0.02826 92 4YY -0.01891 -0.02133 -0.02191 -0.01304 0.01988 93 4ZZ -0.00332 -0.00295 0.02044 0.01879 0.00548 94 4XY 0.02735 0.00235 0.00127 0.04094 -0.04944 95 4XZ -0.00386 -0.00837 0.01009 0.05597 -0.00389 96 4YZ 0.05381 0.00721 0.01578 0.01922 -0.05181 97 10 H 1S 0.14664 0.06463 0.15942 0.16288 -0.22185 98 2S -0.76630 -0.78036 -0.70007 -0.67961 0.92280 99 11 H 1S 0.11879 -0.00809 -0.34289 0.05507 0.28004 100 2S -0.57248 -0.18534 1.46198 -0.39460 -0.71036 101 12 H 1S 0.12183 0.00779 0.34323 0.05255 0.27973 102 2S -0.58508 0.18787 -1.46394 -0.38082 -0.70915 103 13 O 1S -0.00654 0.00313 0.00207 -0.00257 0.00885 104 2S 0.06936 -0.01612 -0.01246 -0.22842 -0.02617 105 2PX 0.09047 0.06243 0.00423 0.03080 -0.07703 106 2PY 0.07766 -0.04208 -0.00245 -0.20608 -0.15549 107 2PZ -0.05086 -0.08777 -0.02021 -0.10031 0.08484 108 3S -0.08916 -0.10520 -0.18902 0.28835 -0.15942 109 3PX -0.06635 -0.00225 0.08704 -0.16628 0.13366 110 3PY -0.21575 0.10942 0.05644 0.26988 0.34788 111 3PZ 0.04574 0.05032 0.02673 0.06663 -0.12711 112 4XX -0.00988 -0.00617 -0.01123 -0.07677 -0.00313 113 4YY 0.06124 -0.00867 -0.01596 -0.06115 -0.03340 114 4ZZ 0.00609 -0.00291 0.01212 -0.09624 0.00736 115 4XY 0.01294 -0.01422 -0.01994 0.03751 -0.00431 116 4XZ -0.02074 0.00275 -0.01089 -0.01813 0.00748 117 4YZ -0.00497 0.00694 -0.00330 0.03308 -0.01018 118 14 C 1S 0.01454 0.00000 -0.00005 -0.00424 0.01179 119 2S -0.11980 0.00272 -0.00373 -0.79097 -0.10198 120 2PX -0.00902 0.00082 -0.00138 -0.27494 -0.06518 121 2PY 0.00004 0.00342 0.00625 -0.00001 0.00002 122 2PZ -0.20256 0.00082 -0.00020 -0.15279 -0.02890 123 3S 0.14797 -0.00699 0.01019 2.08140 0.36131 124 3PX 0.20366 -0.00061 0.00044 0.22270 -0.15379 125 3PY -0.00027 0.00903 -0.06145 0.00050 -0.00002 126 3PZ 0.74324 -0.00121 -0.00157 0.09580 -0.05852 127 4XX 0.05557 0.00001 -0.00027 -0.02243 -0.01675 128 4YY -0.05502 0.00014 -0.00005 -0.03573 0.01910 129 4ZZ -0.00945 0.00001 0.00006 0.00221 0.02530 130 4XY 0.00000 -0.01253 -0.00059 -0.00006 -0.00003 131 4XZ 0.00036 -0.00005 0.00007 0.01679 -0.01500 132 4YZ -0.00005 -0.00490 -0.00417 -0.00001 -0.00003 133 15 H 1S 0.20567 -0.00070 0.00037 0.16759 0.05328 134 2S -0.04146 0.00198 -0.00328 -0.66472 -0.06506 135 16 H 1S 0.02040 -0.00082 0.00120 0.23782 0.18577 136 2S -0.53155 0.00318 -0.00261 -0.80013 -0.16639 137 17 O 1S -0.00656 -0.00311 -0.00204 -0.00256 0.00883 138 2S 0.06974 0.01776 0.00974 -0.22851 -0.02618 139 2PX 0.09022 -0.06278 -0.00452 0.03018 -0.07706 140 2PY -0.07791 -0.04357 0.00013 0.20588 0.15531 141 2PZ -0.05044 0.08862 0.01948 -0.09984 0.08488 142 3S -0.08823 0.10326 0.19211 0.28706 -0.15907 143 3PX -0.06699 0.00330 -0.08803 -0.16469 0.13354 144 3PY 0.21646 0.11118 0.05198 -0.26964 -0.34742 145 3PZ 0.04535 -0.05075 -0.02632 0.06652 -0.12704 146 4XX -0.00974 0.00678 0.01047 -0.07688 -0.00314 147 4YY 0.06139 0.00903 0.01497 -0.06130 -0.03346 148 4ZZ 0.00616 0.00362 -0.01308 -0.09608 0.00741 149 4XY -0.01312 -0.01394 -0.02025 -0.03741 0.00436 150 4XZ -0.02063 -0.00256 0.01085 -0.01827 0.00748 151 4YZ 0.00497 0.00715 -0.00370 -0.03297 0.01022 152 18 C 1S 0.00603 -0.00281 -0.00273 -0.02598 -0.00464 153 2S -0.41342 0.17318 -0.01267 -0.02861 0.19107 154 2PX 0.10050 -0.44438 -0.05198 0.05644 -0.11038 155 2PY -0.10028 -0.11291 0.07095 0.01851 0.00352 156 2PZ 0.13760 0.23690 0.33640 -0.04498 0.11722 157 3S 0.72385 -0.21802 0.28235 0.75770 0.05625 158 3PX -0.09288 1.51467 -0.07266 0.08929 0.37145 159 3PY 0.05284 0.90213 -0.73489 0.31415 0.07445 160 3PZ -0.25392 -0.42163 -1.16352 0.20177 -0.21819 161 4XX 0.01081 -0.03529 -0.01392 -0.03495 -0.01976 162 4YY -0.07131 0.00124 0.00154 0.03684 0.03698 163 4ZZ -0.00710 0.05815 0.01607 -0.01885 0.02130 164 4XY -0.07041 0.02947 -0.02349 -0.00838 -0.00991 165 4XZ -0.00590 0.02363 0.02698 0.03470 0.04777 166 4YZ -0.00882 0.00293 -0.03617 0.05596 0.01270 167 19 H 1S 0.29704 -0.27375 -0.11610 -0.21195 -0.12941 168 2S -0.46986 1.08679 0.32190 -0.02269 0.39445 169 20 H 1S 0.02948 0.17797 0.01973 -0.31963 -0.10501 170 2S -0.29326 -0.72267 -0.69317 0.23477 -0.16394 171 21 C 1S 0.00606 0.00301 0.00245 -0.02601 -0.00464 172 2S -0.41341 -0.17248 0.01645 -0.03029 0.19068 173 2PX 0.10097 0.44446 0.05027 0.05897 -0.11000 174 2PY 0.10055 -0.11302 0.06932 -0.02065 -0.00369 175 2PZ 0.13522 -0.23790 -0.33697 -0.04221 0.11775 176 3S 0.72076 0.21154 -0.28284 0.76191 0.05657 177 3PX -0.09463 -1.51645 0.07735 0.07687 0.36895 178 3PY -0.05684 0.90474 -0.73422 -0.29548 -0.07221 179 3PZ -0.24758 0.42181 1.16750 0.18855 -0.22108 180 4XX 0.01078 0.03567 0.01331 -0.03485 -0.01973 181 4YY -0.07124 -0.00146 -0.00071 0.03674 0.03696 182 4ZZ -0.00720 -0.05811 -0.01578 -0.01909 0.02124 183 4XY 0.07026 0.02939 -0.02431 0.00881 0.01002 184 4XZ -0.00625 -0.02406 -0.02657 0.03472 0.04774 185 4YZ 0.00868 0.00309 -0.03662 -0.05567 -0.01269 186 22 H 1S 0.02935 -0.17604 -0.02175 -0.32044 -0.10511 187 2S -0.28924 0.72306 0.69607 0.23132 -0.16483 188 23 H 1S 0.29756 0.27582 0.11069 -0.21123 -0.12942 189 2S -0.47198 -1.08798 -0.31521 -0.02650 0.39386 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96227 0.97337 0.98561 1 1 C 1S -0.00331 -0.00180 0.00184 0.00020 -0.01007 2 2S 0.29402 -0.23146 0.13958 -0.41434 -0.47091 3 2PX -0.03960 -0.13823 -0.05326 0.02797 0.07740 4 2PY 0.10524 -0.12435 -0.19162 -0.22517 0.08744 5 2PZ 0.09005 -0.16167 0.06447 0.03437 -0.06207 6 3S -0.45284 0.64742 -0.56167 1.29647 2.00219 7 3PX 0.12702 0.22384 -0.10792 -0.43836 0.07723 8 3PY 0.06244 0.26287 0.99999 1.98099 -0.70167 9 3PZ -0.00030 0.25090 -0.60325 -1.16939 0.52300 10 4XX 0.02944 -0.00715 0.00572 -0.01884 -0.03155 11 4YY 0.04946 -0.02599 -0.02121 -0.03618 0.00084 12 4ZZ -0.03563 0.00561 0.02249 0.00813 -0.03683 13 4XY -0.03047 -0.01275 0.01635 0.00661 -0.02425 14 4XZ -0.00676 0.00217 0.02802 0.02083 -0.02836 15 4YZ -0.04630 0.02890 0.00587 -0.00978 -0.03083 16 2 C 1S -0.00458 -0.00596 0.00521 -0.00840 -0.01180 17 2S 0.31094 -0.30346 0.01730 0.16791 -0.14180 18 2PX 0.04565 0.04990 -0.03406 -0.02395 0.00362 19 2PY 0.38724 -0.27622 -0.01899 0.18982 -0.04372 20 2PZ -0.07855 -0.00663 0.04956 0.27816 0.21103 21 3S -0.66352 0.84417 -0.48305 -1.70528 0.72647 22 3PX -0.17193 -0.21662 0.16195 -0.24259 -0.21456 23 3PY -0.80606 0.34684 0.13514 -0.27520 0.18974 24 3PZ -0.05381 -0.19659 -0.54737 -2.11655 -0.57465 25 4XX -0.00390 -0.03738 0.01876 0.07708 0.00588 26 4YY -0.02875 0.02238 0.00614 -0.01801 -0.05911 27 4ZZ 0.08427 -0.03667 -0.02275 -0.07331 0.02623 28 4XY -0.01544 0.00391 0.05136 0.04807 -0.02969 29 4XZ -0.01151 -0.02591 0.02623 -0.02440 0.00076 30 4YZ 0.01152 0.00131 -0.01512 -0.02652 0.02542 31 3 C 1S -0.00460 -0.00594 -0.00522 0.00838 0.01183 32 2S 0.31177 -0.30316 -0.01824 -0.16833 0.14314 33 2PX 0.04572 0.04938 0.03402 0.02363 -0.00382 34 2PY -0.38768 0.27613 -0.01862 0.18981 -0.04438 35 2PZ -0.07814 -0.00677 -0.04953 -0.27843 -0.21068 36 3S -0.66651 0.84139 0.48493 1.70524 -0.73079 37 3PX -0.17083 -0.21541 -0.16180 0.24425 0.21411 38 3PY 0.80621 -0.34795 0.13428 -0.27395 0.19189 39 3PZ -0.05409 -0.19767 0.54774 2.11795 0.57187 40 4XX -0.00385 -0.03724 -0.01884 -0.07711 -0.00582 41 4YY -0.02881 0.02238 -0.00611 0.01805 0.05917 42 4ZZ 0.08434 -0.03679 0.02267 0.07321 -0.02618 43 4XY 0.01548 -0.00417 0.05135 0.04796 -0.02985 44 4XZ -0.01145 -0.02585 -0.02631 0.02440 -0.00074 45 4YZ -0.01137 -0.00125 -0.01507 -0.02643 0.02524 46 4 C 1S -0.00330 -0.00177 -0.00183 -0.00021 0.01004 47 2S 0.29419 -0.23077 -0.13975 0.41418 0.47052 48 2PX -0.03944 -0.13888 0.05344 -0.02756 -0.07711 49 2PY -0.10522 0.12491 -0.19169 -0.22533 0.08763 50 2PZ 0.09028 -0.16181 -0.06449 -0.03394 0.06235 51 3S -0.45309 0.64460 0.56124 -1.29717 -1.99896 52 3PX 0.12633 0.22409 0.10676 0.43583 -0.07713 53 3PY -0.06180 -0.26648 1.00140 1.98323 -0.70416 54 3PZ -0.00042 0.24953 0.60246 1.16703 -0.52339 55 4XX 0.02938 -0.00713 -0.00573 0.01884 0.03156 56 4YY 0.04961 -0.02610 0.02118 0.03614 -0.00090 57 4ZZ -0.03567 0.00579 -0.02242 -0.00809 0.03677 58 4XY 0.03044 0.01269 0.01624 0.00650 -0.02408 59 4XZ -0.00684 0.00231 -0.02807 -0.02086 0.02835 60 4YZ 0.04623 -0.02891 0.00570 -0.00988 -0.03060 61 5 H 1S -0.28604 0.09377 0.12583 0.16341 -0.17258 62 2S 0.34953 -0.49369 -0.03158 -0.39372 -0.24595 63 6 H 1S -0.28605 0.09458 -0.12546 -0.16335 0.17195 64 2S 0.35001 -0.49445 0.03139 0.39428 0.24636 65 7 C 1S 0.00372 0.00228 0.00986 0.01328 -0.00075 66 2S 0.12445 0.24839 0.19012 -0.04730 -0.64316 67 2PX 0.09302 0.14999 -0.04011 -0.05840 0.02029 68 2PY 0.03887 0.07759 -0.07890 0.05729 0.05203 69 2PZ 0.04482 -0.06206 0.08613 0.00497 0.26753 70 3S -0.18207 -0.66899 -1.06291 0.20005 2.50944 71 3PX -0.15117 -0.30251 -0.07905 0.63735 0.40907 72 3PY -0.08724 -0.29865 0.66463 -0.29491 -0.62054 73 3PZ -0.02589 0.14271 -0.52796 0.19308 -0.72093 74 4XX 0.02841 0.00512 -0.00122 -0.01168 -0.00747 75 4YY -0.00146 0.00945 -0.00905 0.00975 0.00061 76 4ZZ 0.00309 0.00919 0.01374 0.01909 -0.02260 77 4XY 0.02313 -0.01127 -0.01152 -0.00038 0.00705 78 4XZ 0.02625 0.01701 -0.00275 -0.01190 0.01167 79 4YZ -0.01466 0.07989 -0.00309 -0.00795 -0.01054 80 8 H 1S 0.01083 -0.15497 0.05316 0.17765 0.18515 81 2S 0.05130 0.57582 -0.43552 0.10218 -0.87014 82 9 C 1S 0.00372 0.00231 -0.00987 -0.01329 0.00076 83 2S 0.12429 0.25001 -0.19002 0.04757 0.64335 84 2PX 0.09298 0.14981 0.04042 0.05851 -0.02053 85 2PY -0.03916 -0.07751 -0.07911 0.05719 0.05222 86 2PZ 0.04499 -0.06265 -0.08653 -0.00469 -0.26742 87 3S -0.18007 -0.67557 1.06216 -0.20013 -2.50843 88 3PX -0.15051 -0.30228 0.07843 -0.63767 -0.40855 89 3PY 0.08910 0.29708 0.66540 -0.29470 -0.62139 90 3PZ -0.02559 0.14399 0.52831 -0.19318 0.72126 91 4XX 0.02837 0.00519 0.00121 0.01166 0.00748 92 4YY -0.00139 0.00937 0.00903 -0.00978 -0.00052 93 4ZZ 0.00310 0.00934 -0.01369 -0.01902 0.02253 94 4XY -0.02312 0.01131 -0.01144 -0.00046 0.00690 95 4XZ 0.02629 0.01696 0.00276 0.01191 -0.01166 96 4YZ 0.01466 -0.07994 -0.00325 -0.00803 -0.01036 97 10 H 1S 0.01122 -0.15521 -0.05348 -0.17769 -0.18493 98 2S 0.05158 0.57750 0.43660 -0.10185 0.86915 99 11 H 1S -0.29963 0.18691 -0.04284 0.08074 0.08784 100 2S 0.93962 -0.59478 0.14485 -0.46058 -0.00233 101 12 H 1S -0.29918 0.18717 0.04285 -0.08068 -0.08774 102 2S 0.93849 -0.59455 -0.14616 0.45952 0.00396 103 13 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 104 2S -0.08008 -0.08964 0.10163 0.19491 -0.21913 105 2PX -0.11495 -0.02812 -0.02005 0.04356 0.05875 106 2PY -0.15133 -0.10403 0.08877 0.23613 -0.06523 107 2PZ 0.04855 -0.02461 0.11103 -0.14220 -0.32032 108 3S 0.01619 0.16771 -0.01997 -0.54832 0.29783 109 3PX 0.06893 -0.06694 -0.10274 -0.01618 0.03465 110 3PY 0.27586 0.22167 -0.18402 -0.29809 0.15337 111 3PZ -0.05902 0.03385 -0.15989 0.23888 0.59671 112 4XX -0.03939 0.01343 0.04768 0.07278 -0.10711 113 4YY -0.02898 -0.06258 0.02840 0.02154 -0.07280 114 4ZZ -0.02123 -0.03384 0.02365 0.07956 -0.03735 115 4XY 0.02842 -0.00124 0.01338 -0.00090 -0.01081 116 4XZ 0.00957 0.01250 0.00891 -0.01053 -0.01987 117 4YZ 0.01980 0.01950 0.00567 0.00003 -0.00775 118 14 C 1S -0.00175 -0.00920 -0.00001 0.00000 0.00001 119 2S -0.63073 -0.22691 -0.00006 -0.00028 0.00009 120 2PX -0.31099 -0.18006 -0.00001 -0.00018 -0.00001 121 2PY -0.00006 0.00021 -0.05360 -0.07029 0.10991 122 2PZ -0.09741 0.10633 0.00014 -0.00021 -0.00021 123 3S 1.69487 0.75672 0.00024 0.00087 -0.00031 124 3PX 0.24939 0.10198 -0.00006 -0.00006 0.00010 125 3PY 0.00007 -0.00055 0.19173 0.09734 -0.42762 126 3PZ 0.02742 -0.62148 -0.00057 0.00032 0.00056 127 4XX -0.03709 -0.07254 -0.00003 -0.00010 0.00001 128 4YY -0.04327 0.02744 0.00004 0.00005 -0.00001 129 4ZZ 0.02588 0.02301 0.00000 0.00004 0.00002 130 4XY -0.00002 -0.00014 0.02464 0.05418 -0.03410 131 4XZ -0.00288 0.00546 0.00001 -0.00004 -0.00002 132 4YZ 0.00000 0.00000 -0.00079 0.03218 0.04367 133 15 H 1S 0.18785 -0.03762 -0.00013 0.00014 0.00013 134 2S -0.64899 -0.38064 -0.00013 -0.00011 0.00014 135 16 H 1S 0.30403 0.15581 0.00008 0.00023 -0.00001 136 2S -0.72450 0.04703 0.00023 -0.00063 -0.00023 137 17 O 1S 0.00305 0.00299 0.00211 -0.00134 0.00233 138 2S -0.07995 -0.08882 -0.10185 -0.19494 0.21944 139 2PX -0.11498 -0.02821 0.01996 -0.04367 -0.05856 140 2PY 0.15130 0.10331 0.08889 0.23646 -0.06528 141 2PZ 0.04834 -0.02422 -0.11095 0.14194 0.32021 142 3S 0.01584 0.16654 0.02038 0.54821 -0.29853 143 3PX 0.06906 -0.06707 0.10277 0.01630 -0.03473 144 3PY -0.27605 -0.22047 -0.18432 -0.29860 0.15356 145 3PZ -0.05867 0.03307 0.15970 -0.23858 -0.59647 146 4XX -0.03930 0.01383 -0.04768 -0.07268 0.10714 147 4YY -0.02900 -0.06240 -0.02847 -0.02161 0.07288 148 4ZZ -0.02122 -0.03361 -0.02376 -0.07957 0.03752 149 4XY -0.02843 0.00122 0.01335 -0.00087 -0.01074 150 4XZ 0.00960 0.01253 -0.00891 0.01056 0.01987 151 4YZ -0.01981 -0.01953 0.00567 -0.00003 -0.00773 152 18 C 1S 0.01139 0.00825 -0.02506 0.00750 -0.00994 153 2S -0.21587 -0.39515 0.70313 -0.17551 0.18541 154 2PX 0.15068 0.30717 -0.19949 0.04019 -0.10983 155 2PY -0.00991 -0.19605 0.21168 0.01800 0.17255 156 2PZ -0.17872 0.19548 -0.25217 0.08245 -0.02719 157 3S 0.19531 0.80616 -1.63987 -0.01955 -0.49593 158 3PX -0.39703 -0.58524 0.11296 -0.74175 0.05542 159 3PY 0.03864 0.16851 -0.43188 -0.55865 -0.90913 160 3PZ 0.22325 -0.32165 0.75665 0.12936 -0.16104 161 4XX 0.03289 0.00038 -0.02854 -0.10920 0.03238 162 4YY -0.04098 -0.07195 0.04714 -0.00727 0.02131 163 4ZZ -0.01778 0.00936 0.04877 0.09482 -0.03787 164 4XY 0.00975 -0.00400 0.01982 0.01469 0.00559 165 4XZ -0.02098 -0.03075 0.06499 -0.03679 -0.00136 166 4YZ -0.03206 -0.06570 0.00836 -0.02967 0.01075 167 19 H 1S 0.15886 0.21172 -0.54788 -0.14246 -0.07333 168 2S -0.47333 -0.67071 0.93216 0.00420 0.35431 169 20 H 1S 0.10633 0.38340 -0.32121 0.45478 -0.25644 170 2S 0.05627 -0.74701 1.05232 -0.37265 0.51888 171 21 C 1S 0.01140 0.00820 0.02506 -0.00753 0.00999 172 2S -0.21559 -0.39398 -0.70524 0.17364 -0.18364 173 2PX 0.15057 0.30648 0.20073 -0.03976 0.10917 174 2PY 0.00989 0.19626 0.21265 0.01821 0.17243 175 2PZ -0.17945 0.19490 0.25213 -0.08220 0.02650 176 3S 0.19480 0.80393 1.64457 0.02415 0.49134 177 3PX -0.39610 -0.58407 -0.11500 0.74171 -0.05431 178 3PY -0.03987 -0.16845 -0.43387 -0.55949 -0.90810 179 3PZ 0.22684 -0.31894 -0.75634 -0.12906 0.16285 180 4XX 0.03282 0.00004 0.02834 0.10913 -0.03234 181 4YY -0.04090 -0.07168 -0.04742 0.00697 -0.02106 182 4ZZ -0.01774 0.00954 -0.04864 -0.09478 0.03790 183 4XY -0.00981 0.00392 0.01984 0.01485 0.00558 184 4XZ -0.02105 -0.03068 -0.06528 0.03648 0.00156 185 4YZ 0.03209 0.06582 0.00838 -0.02985 0.01086 186 22 H 1S 0.10663 0.38378 0.32225 -0.45433 0.25610 187 2S 0.05741 -0.74638 -1.05456 0.37106 -0.51732 188 23 H 1S 0.15879 0.21021 0.54864 0.14294 0.07303 189 2S -0.47327 -0.66750 -0.93491 -0.00579 -0.35244 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05343 1.07610 1.12045 1.12966 1 1 C 1S -0.01224 -0.01781 0.00082 -0.01796 -0.01858 2 2S -0.25251 -0.47029 0.26204 -0.57180 -0.57821 3 2PX -0.10738 -0.18196 0.03390 0.01027 0.01545 4 2PY 0.17224 -0.19621 -0.00267 -0.03421 0.08295 5 2PZ -0.16649 0.01408 -0.00157 0.08458 0.13552 6 3S 0.94429 1.63639 -1.27075 2.13715 1.08394 7 3PX 0.47204 0.43064 0.22247 -0.13111 -0.18426 8 3PY -1.85546 1.08774 -0.14052 0.46798 -0.22687 9 3PZ 1.14318 0.22691 0.57149 -0.76702 -0.73982 10 4XX 0.01241 0.01714 0.00584 0.01722 0.06942 11 4YY 0.01806 -0.01093 0.00334 -0.08747 -0.09292 12 4ZZ -0.06829 -0.06248 -0.00066 0.00421 -0.03677 13 4XY -0.00527 -0.08426 0.00256 0.00965 0.08901 14 4XZ -0.02145 -0.00005 0.01908 -0.01613 0.02417 15 4YZ -0.00005 -0.00549 0.00295 -0.06809 -0.03656 16 2 C 1S -0.00565 -0.00332 -0.01647 0.00763 0.00629 17 2S -0.48292 -0.25495 -0.05852 0.61834 0.39285 18 2PX -0.10994 -0.03884 0.11542 0.14516 0.00080 19 2PY -0.04394 -0.00327 -0.04982 0.02510 0.04731 20 2PZ -0.08687 0.12310 -0.12796 0.13300 0.02142 21 3S 1.94448 0.17915 0.89439 -2.10470 -1.58235 22 3PX 0.27114 -0.33483 0.09964 -0.46365 0.15341 23 3PY 0.15781 -0.67687 -0.28514 0.42084 0.55649 24 3PZ 1.00311 -0.89692 0.71086 -1.01441 -0.01996 25 4XX 0.01340 -0.09725 -0.04966 0.03089 0.08589 26 4YY -0.08137 0.08026 0.01195 0.03472 -0.00394 27 4ZZ 0.02775 -0.01456 0.01836 -0.01976 -0.03850 28 4XY -0.02205 0.03283 0.01687 -0.00437 0.06972 29 4XZ -0.02105 -0.03617 0.00029 0.03641 0.01540 30 4YZ 0.00764 0.04061 -0.00551 -0.01048 -0.01070 31 3 C 1S 0.00565 -0.00342 0.01651 0.00761 0.00631 32 2S 0.48219 -0.25532 0.05844 0.61242 0.38899 33 2PX 0.11000 -0.03860 -0.11576 0.14435 0.00017 34 2PY -0.04325 0.00409 -0.04976 -0.02693 -0.05028 35 2PZ 0.08679 0.12273 0.12871 0.13231 0.02065 36 3S -1.94122 0.18666 -0.89827 -2.09749 -1.58259 37 3PX -0.27175 -0.33376 -0.10038 -0.45823 0.15888 38 3PY 0.15578 0.67600 -0.28416 -0.42007 -0.54797 39 3PZ -1.00328 -0.89219 -0.71438 -1.01307 -0.01745 40 4XX -0.01336 -0.09746 0.04926 0.03154 0.08638 41 4YY 0.08129 0.08012 -0.01152 0.03410 -0.00425 42 4ZZ -0.02780 -0.01434 -0.01843 -0.02032 -0.03897 43 4XY -0.02208 -0.03295 0.01669 0.00407 -0.07014 44 4XZ 0.02109 -0.03596 -0.00043 0.03572 0.01460 45 4YZ 0.00753 -0.04077 -0.00568 0.01088 0.01093 46 4 C 1S 0.01225 -0.01783 -0.00093 -0.01790 -0.01861 47 2S 0.25326 -0.46957 -0.26496 -0.56948 -0.57784 48 2PX 0.10726 -0.18221 -0.03466 0.01030 0.01614 49 2PY 0.17240 0.19570 -0.00186 0.03401 -0.08327 50 2PZ 0.16629 0.01360 0.00173 0.08444 0.13585 51 3S -0.94624 1.63284 1.28013 2.12710 1.07671 52 3PX -0.47037 0.43428 -0.22090 -0.13596 -0.18959 53 3PY -1.85627 -1.08261 -0.14591 -0.46710 0.22580 54 3PZ -1.14137 0.23519 -0.57170 -0.77466 -0.74764 55 4XX -0.01241 0.01694 -0.00571 0.01768 0.07000 56 4YY -0.01801 -0.01073 -0.00350 -0.08730 -0.09300 57 4ZZ 0.06835 -0.06252 0.00031 0.00398 -0.03724 58 4XY -0.00520 0.08434 0.00281 -0.00989 -0.08906 59 4XZ 0.02138 -0.00026 -0.01905 -0.01561 0.02476 60 4YZ 0.00002 0.00552 0.00303 0.06764 0.03616 61 5 H 1S -0.04796 -0.31500 -0.05858 0.01247 0.11829 62 2S -0.16446 -0.57587 -0.00019 -0.07754 0.11539 63 6 H 1S 0.04804 -0.31631 0.05748 0.01694 0.12162 64 2S 0.16516 -0.57668 -0.00219 -0.07405 0.11822 65 7 C 1S -0.01206 0.01974 0.00243 -0.01329 0.01071 66 2S -0.49395 0.16826 0.42487 0.10721 0.37704 67 2PX 0.01263 0.02801 -0.16496 -0.02712 -0.09806 68 2PY -0.02543 -0.15412 -0.10258 0.06104 -0.04577 69 2PZ 0.00993 0.22983 0.07993 0.09236 0.07889 70 3S 0.69146 0.09999 -2.26608 -0.04934 -0.18276 71 3PX -0.42224 0.08933 -0.12864 0.24253 0.06101 72 3PY 0.10881 0.34902 1.61323 -0.25043 0.35695 73 3PZ -0.65425 -0.37671 -1.18063 0.03531 -0.13116 74 4XX -0.05495 0.03023 0.06580 -0.09539 0.00074 75 4YY -0.01495 0.03872 -0.01299 0.00411 0.05312 76 4ZZ -0.04770 -0.03880 -0.05631 0.06831 -0.02803 77 4XY -0.00479 0.04583 0.03789 0.06910 0.03414 78 4XZ -0.09752 -0.00818 -0.02851 0.02214 0.02341 79 4YZ 0.02186 -0.01043 0.03327 -0.02476 0.07025 80 8 H 1S -0.13634 0.12966 -0.39381 0.13805 -0.11409 81 2S -0.41698 -0.44665 -0.30620 -0.03882 0.04207 82 9 C 1S 0.01204 0.01974 -0.00235 -0.01323 0.01074 83 2S 0.49387 0.16966 -0.42397 0.10302 0.37352 84 2PX -0.01266 0.02748 0.16518 -0.02550 -0.09644 85 2PY -0.02566 0.15429 -0.10180 -0.06363 0.04402 86 2PZ -0.01023 0.23013 -0.07922 0.09345 0.07982 87 3S -0.69124 0.09350 2.26612 -0.02984 -0.17165 88 3PX 0.42252 0.08951 0.12817 0.23774 0.05348 89 3PY 0.10932 -0.35365 1.61167 0.26377 -0.34955 90 3PZ 0.65506 -0.38100 1.17803 0.02661 -0.14263 91 4XX 0.05508 0.03053 -0.06583 -0.09473 0.00127 92 4YY 0.01489 0.03872 0.01327 0.00422 0.05305 93 4ZZ 0.04768 -0.03906 0.05607 0.06769 -0.02863 94 4XY -0.00481 -0.04602 0.03760 -0.06911 -0.03421 95 4XZ 0.09753 -0.00824 0.02848 0.02207 0.02306 96 4YZ 0.02187 0.01024 0.03333 0.02425 -0.07083 97 10 H 1S 0.13608 0.12804 0.39395 0.13499 -0.11771 98 2S 0.41768 -0.44724 0.30417 -0.03866 0.04068 99 11 H 1S 0.12914 0.35138 -0.01987 -0.06671 -0.18923 100 2S 0.19360 -0.08138 0.07420 0.23507 0.12822 101 12 H 1S -0.12883 0.35158 0.02136 -0.06611 -0.19029 102 2S -0.19493 -0.08031 -0.07436 0.23484 0.12433 103 13 O 1S -0.01097 0.00403 0.00324 0.00414 0.00966 104 2S 0.21434 0.13359 0.26037 -0.02598 0.20369 105 2PX 0.08225 -0.13871 0.24212 0.17390 -0.12450 106 2PY 0.31275 -0.04472 0.12067 -0.28031 0.23741 107 2PZ 0.23541 0.04249 -0.32158 -0.12850 -0.05318 108 3S -0.27894 -0.21648 -0.26811 0.13772 -0.59010 109 3PX -0.35577 0.13297 -0.57854 -0.22626 0.11965 110 3PY -0.54172 -0.01184 -0.34019 0.45635 -0.36387 111 3PZ -0.39172 0.01951 0.40739 0.32148 0.16129 112 4XX 0.10171 0.05201 0.01150 0.00780 0.13860 113 4YY -0.00608 -0.00955 0.06238 0.02045 -0.06385 114 4ZZ 0.09347 0.06507 0.15936 -0.07757 0.11564 115 4XY -0.02731 -0.03280 -0.01448 -0.04610 -0.01547 116 4XZ -0.03501 0.03587 0.11680 0.02170 0.01743 117 4YZ -0.01416 0.00343 -0.02751 0.00955 -0.00054 118 14 C 1S 0.00000 -0.00529 -0.00003 0.05227 -0.05106 119 2S 0.00002 -0.08716 -0.00058 0.81696 -0.78711 120 2PX 0.00023 -0.22102 -0.00043 -0.16850 -0.10869 121 2PY -0.16926 0.00009 -0.12321 -0.00061 -0.00038 122 2PZ -0.00011 -0.07485 -0.00004 0.07343 0.00832 123 3S -0.00055 0.40755 0.00204 -1.40138 1.65222 124 3PX -0.00034 0.15067 0.00023 0.15946 0.25145 125 3PY 0.56982 -0.00033 0.52704 0.00141 0.00000 126 3PZ 0.00050 0.12857 -0.00016 -0.58057 -0.19168 127 4XX 0.00000 -0.08738 -0.00019 0.02789 -0.20965 128 4YY -0.00004 0.02556 0.00009 0.10913 -0.00399 129 4ZZ 0.00002 0.02364 -0.00004 0.02930 0.03398 130 4XY 0.06240 0.00009 -0.05649 0.00033 0.00030 131 4XZ -0.00006 -0.04285 -0.00014 0.07596 -0.09120 132 4YZ -0.02625 -0.00042 0.19713 -0.00028 -0.00020 133 15 H 1S 0.00000 0.14567 0.00022 0.09497 -0.08861 134 2S 0.00038 -0.23305 -0.00086 0.08026 -0.55438 135 16 H 1S 0.00000 0.09884 0.00014 0.20894 0.00225 136 2S -0.00018 -0.27760 -0.00040 0.53690 -0.38039 137 17 O 1S 0.01097 0.00403 -0.00323 0.00408 0.00958 138 2S -0.21434 0.13398 -0.25981 -0.02724 0.20266 139 2PX -0.08281 -0.13781 -0.24264 0.17277 -0.12450 140 2PY 0.31254 0.04442 0.12072 0.28263 -0.23574 141 2PZ -0.23546 0.04063 0.32256 -0.12965 -0.05375 142 3S 0.27874 -0.21633 0.26742 0.14392 -0.58343 143 3PX 0.35697 0.13127 0.57862 -0.22541 0.11741 144 3PY -0.54133 0.01284 -0.33978 -0.46053 0.36092 145 3PZ 0.39169 0.02210 -0.40870 0.32324 0.16143 146 4XX -0.10175 0.05185 -0.01127 0.00690 0.13787 147 4YY 0.00610 -0.00949 -0.06249 0.02026 -0.06409 148 4ZZ -0.09342 0.06554 -0.15902 -0.07778 0.11552 149 4XY -0.02741 0.03285 -0.01441 0.04618 0.01565 150 4XZ 0.03501 0.03630 -0.11667 0.02226 0.01797 151 4YZ -0.01414 -0.00327 -0.02740 -0.00973 0.00048 152 18 C 1S -0.00784 0.00177 0.00036 0.00464 -0.00738 153 2S -0.10791 0.30138 -0.00394 0.02863 -0.13294 154 2PX 0.05120 -0.12997 0.00538 -0.11937 -0.08332 155 2PY 0.00830 0.01772 -0.04183 0.05599 0.02287 156 2PZ 0.03561 -0.17463 -0.06280 0.13863 0.18880 157 3S 0.59926 -1.23049 -0.09842 -0.31490 0.70481 158 3PX -0.08921 -0.18020 0.07219 0.33227 0.46618 159 3PY -0.06818 -0.11368 0.38114 -0.27683 0.07295 160 3PZ -0.25792 0.08624 0.09164 -0.17435 -0.23313 161 4XX 0.01777 0.03244 0.00956 0.00189 -0.04810 162 4YY -0.00176 0.04870 -0.00446 -0.00913 -0.02323 163 4ZZ -0.03095 -0.04367 -0.01462 0.01665 0.05282 164 4XY -0.00477 -0.02487 -0.00665 0.01109 -0.03044 165 4XZ -0.00639 0.06080 0.00523 -0.01923 0.02578 166 4YZ 0.01707 -0.09334 -0.00074 0.03610 0.06479 167 19 H 1S 0.00991 -0.14414 0.03323 0.06638 0.01836 168 2S -0.17954 0.22765 -0.11775 0.28726 0.22487 169 20 H 1S -0.11737 -0.15212 -0.03983 0.04291 -0.02138 170 2S -0.05257 0.45568 0.06017 -0.12214 -0.38321 171 21 C 1S 0.00789 0.00180 -0.00039 0.00431 -0.00770 172 2S 0.10901 0.30116 0.00428 0.02469 -0.13694 173 2PX -0.05105 -0.13029 -0.00582 -0.11730 -0.08181 174 2PY 0.00834 -0.01755 -0.04170 -0.05589 -0.02265 175 2PZ -0.03542 -0.17461 0.06249 0.13883 0.18855 176 3S -0.60163 -1.23000 0.09673 -0.30056 0.71660 177 3PX 0.08903 -0.17830 -0.07277 0.32118 0.45725 178 3PY -0.06731 0.11105 0.38051 0.27665 -0.07772 179 3PZ 0.25755 0.08683 -0.09204 -0.17441 -0.23261 180 4XX -0.01775 0.03256 -0.00942 0.00091 -0.04890 181 4YY 0.00191 0.04892 0.00457 -0.00932 -0.02356 182 4ZZ 0.03096 -0.04404 0.01440 0.01716 0.05330 183 4XY -0.00476 0.02501 -0.00661 -0.01102 0.03070 184 4XZ 0.00641 0.06062 -0.00485 -0.01926 0.02590 185 4YZ 0.01708 0.09315 -0.00030 -0.03596 -0.06445 186 22 H 1S 0.11756 -0.15182 0.03907 0.04298 -0.02180 187 2S 0.05277 0.45500 -0.05934 -0.12550 -0.38686 188 23 H 1S -0.00965 -0.14368 -0.03397 0.06325 0.01523 189 2S 0.17984 0.22752 0.11837 0.28172 0.21967 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14809 1.19961 1.20300 1.25152 1 1 C 1S 0.00057 0.01033 -0.00843 0.01048 0.00984 2 2S 0.11425 0.38155 -0.02003 0.34066 0.07463 3 2PX 0.04065 0.06490 0.01968 -0.12683 -0.09269 4 2PY 0.04242 0.05370 -0.02910 -0.07726 -0.02279 5 2PZ 0.00753 0.00913 -0.01817 -0.15485 -0.07766 6 3S -0.75631 -1.15356 0.17573 0.04865 -0.64257 7 3PX -0.52752 0.06626 0.12611 0.27491 0.17760 8 3PY -0.21167 -0.16137 0.33211 -0.72108 -0.15587 9 3PZ -0.73113 0.40048 0.16172 0.99654 0.52355 10 4XX 0.04396 -0.01578 0.00121 -0.03712 -0.03380 11 4YY 0.00422 0.04670 0.01583 0.01178 0.04276 12 4ZZ -0.02911 0.01738 -0.04067 0.06077 0.01543 13 4XY 0.02987 -0.05056 -0.01081 0.01437 0.14142 14 4XZ 0.05636 0.00710 0.07874 -0.00574 0.02783 15 4YZ 0.04841 0.05219 -0.00777 -0.03794 -0.00604 16 2 C 1S 0.00034 -0.03050 0.00153 -0.01807 -0.02265 17 2S -0.47973 -0.54950 0.18323 -0.14100 -0.44881 18 2PX -0.09306 0.03439 0.12606 -0.05807 -0.09815 19 2PY 0.23669 0.11032 0.14641 -0.37171 -0.02368 20 2PZ -0.07222 0.00474 -0.05327 0.04144 0.00603 21 3S 0.29875 2.12338 -0.65815 1.68257 0.84574 22 3PX 0.57624 -0.31837 -0.07902 0.53392 0.73190 23 3PY -0.44357 -0.55826 -0.64938 1.76103 0.18023 24 3PZ 0.24529 -0.07853 0.15163 -0.07037 0.55938 25 4XX 0.05217 -0.02290 -0.10761 0.05803 -0.02842 26 4YY -0.04503 -0.03260 0.09253 -0.13199 -0.00618 27 4ZZ -0.04555 -0.00915 0.01490 0.02848 -0.03853 28 4XY 0.04827 -0.02087 0.06517 0.00220 -0.01020 29 4XZ -0.07594 -0.04096 -0.02163 0.07187 0.04133 30 4YZ -0.03005 -0.00372 0.00477 -0.06590 -0.02926 31 3 C 1S -0.00036 -0.03050 -0.00003 0.01804 -0.02273 32 2S 0.48630 -0.55294 0.17258 0.15455 -0.44890 33 2PX 0.09432 0.03392 0.12123 0.06883 -0.09826 34 2PY 0.23571 -0.11175 -0.11244 -0.38319 0.02566 35 2PZ 0.07361 0.00462 -0.04912 -0.04514 0.00617 36 3S -0.32202 2.12604 -0.50949 -1.73130 0.85106 37 3PX -0.58142 -0.31662 -0.03486 -0.53750 0.73514 38 3PY -0.45245 0.55942 0.49218 1.81153 -0.19136 39 3PZ -0.25510 -0.07858 0.14323 0.08156 0.55635 40 4XX -0.05070 -0.02253 -0.10232 -0.06747 -0.02803 41 4YY 0.04493 -0.03295 0.08084 0.13970 -0.00687 42 4ZZ 0.04470 -0.00942 0.01755 -0.02734 -0.03848 43 4XY 0.04796 0.02064 -0.06507 -0.00367 0.01045 44 4XZ 0.07645 -0.04152 -0.01485 -0.07316 0.04186 45 4YZ -0.02966 0.00388 0.00076 -0.06613 0.02981 46 4 C 1S -0.00087 0.01035 -0.00748 -0.01117 0.01004 47 2S -0.12343 0.38225 0.01010 -0.34133 0.07928 48 2PX -0.03986 0.06527 0.00825 0.12736 -0.09260 49 2PY 0.04114 -0.05396 0.03586 -0.07374 0.02329 50 2PZ -0.00491 0.00928 -0.03184 0.15232 -0.07812 51 3S 0.78003 -1.15663 0.17955 -0.03244 -0.64943 52 3PX 0.52406 0.06210 0.15265 -0.26062 0.17393 53 3PY -0.20992 0.16413 -0.26955 -0.75034 0.15714 54 3PZ 0.71695 0.39403 0.25264 -0.97482 0.52213 55 4XX -0.04318 -0.01560 -0.00223 0.03685 -0.03403 56 4YY -0.00578 0.04673 0.01680 -0.01026 0.04260 57 4ZZ 0.02904 0.01734 -0.03503 -0.06387 0.01630 58 4XY 0.02892 0.05033 0.00971 0.01485 -0.14159 59 4XZ -0.05670 0.00746 0.07767 0.01261 0.02805 60 4YZ 0.04909 -0.05252 0.01128 -0.03714 0.00606 61 5 H 1S 0.37064 -0.07212 -0.12723 -0.07188 -0.01946 62 2S 0.32896 0.13530 -0.17569 -0.22552 -0.26694 63 6 H 1S -0.36924 -0.06939 -0.13471 0.05970 -0.01799 64 2S -0.32614 0.13813 -0.19636 0.20685 -0.26506 65 7 C 1S 0.00519 0.01873 0.00855 0.00265 0.01889 66 2S -0.36689 0.18901 0.41868 0.17271 0.48316 67 2PX 0.17511 -0.01081 -0.16276 -0.06784 -0.21582 68 2PY 0.20107 -0.00396 -0.02489 0.12711 0.09708 69 2PZ 0.08721 0.00365 -0.08061 0.12800 -0.01922 70 3S 1.25959 0.01264 -1.13882 0.55391 -0.81252 71 3PX -0.78616 0.43673 -0.22859 0.24592 0.69296 72 3PY -0.93624 0.10089 0.03279 -0.78094 -0.39303 73 3PZ -1.11253 0.10480 -0.25334 -0.29704 0.27079 74 4XX 0.04944 0.04577 0.02180 0.01477 0.10502 75 4YY -0.00053 0.00140 0.08727 0.01274 0.00853 76 4ZZ -0.05986 0.03087 -0.11467 0.00580 -0.03694 77 4XY 0.00125 -0.06565 -0.11683 -0.02732 0.03197 78 4XZ -0.03209 0.00417 0.05148 0.05401 -0.01888 79 4YZ 0.05498 0.11553 -0.01002 0.02778 -0.08211 80 8 H 1S -0.34155 0.03439 -0.17860 -0.04623 0.08876 81 2S -0.10169 0.12877 0.29221 0.14987 0.52773 82 9 C 1S -0.00517 0.01875 0.00870 -0.00181 0.01883 83 2S 0.37143 0.18593 0.43346 -0.13287 0.48304 84 2PX -0.17579 -0.00951 -0.16873 0.05258 -0.21627 85 2PY 0.20079 0.00262 0.01418 0.12826 -0.09749 86 2PZ -0.08523 0.00367 -0.06922 -0.13436 -0.01915 87 3S -1.25780 0.02421 -1.08872 -0.65585 -0.80555 88 3PX 0.79207 0.43308 -0.20350 -0.26190 0.69642 89 3PY -0.93707 -0.09181 0.03300 -0.77834 0.40039 90 3PZ 1.11364 0.10128 -0.27448 0.27501 0.27200 91 4XX -0.05041 0.04596 0.02284 -0.01249 0.10454 92 4YY 0.00086 0.00130 0.08806 -0.00496 0.00869 93 4ZZ 0.06089 0.03078 -0.11354 -0.01592 -0.03663 94 4XY 0.00021 0.06570 0.11879 -0.01731 -0.03176 95 4XZ 0.03255 0.00390 0.05619 -0.04926 -0.01879 96 4YZ 0.05387 -0.11579 0.00762 0.02913 0.08194 97 10 H 1S 0.34263 0.03319 -0.18110 0.03126 0.08951 98 2S 0.10150 0.12956 0.30485 -0.12172 0.52945 99 11 H 1S -0.02481 -0.10236 0.09105 0.54701 -0.11517 100 2S -0.16110 0.03468 0.24109 0.86344 -0.31162 101 12 H 1S 0.02130 -0.10216 0.13855 -0.53692 -0.11165 102 2S 0.16430 0.03402 0.31593 -0.84009 -0.30657 103 13 O 1S -0.00878 0.01454 -0.01748 0.00078 -0.00473 104 2S -0.11150 0.20144 -0.30554 0.04680 0.06988 105 2PX -0.03303 0.04191 0.34568 -0.13992 -0.16430 106 2PY -0.19489 0.02550 0.05208 -0.05594 -0.05311 107 2PZ -0.02770 -0.47683 -0.01946 -0.03134 -0.05138 108 3S 0.70130 -0.59366 0.72058 0.06144 0.08924 109 3PX -0.18195 0.04958 -0.89316 0.23504 0.39565 110 3PY 0.34347 0.01200 -0.08623 0.17067 0.05041 111 3PZ -0.03091 0.90254 -0.10270 0.13337 0.15822 112 4XX -0.06992 0.10900 -0.14104 0.02144 -0.05611 113 4YY -0.02408 0.02583 -0.04002 0.02562 0.05001 114 4ZZ -0.02248 0.04199 -0.07812 -0.02217 0.02739 115 4XY -0.01272 -0.05385 0.00690 0.02329 0.00485 116 4XZ 0.04950 0.00476 -0.04242 0.03371 0.03447 117 4YZ 0.01664 0.09875 0.05151 0.04128 0.03900 118 14 C 1S 0.00010 0.00541 -0.03738 -0.00151 0.03727 119 2S 0.00151 0.08120 -0.59398 -0.02381 0.59554 120 2PX -0.00177 -0.04534 0.08250 0.00340 0.02471 121 2PY 0.08543 -0.00036 -0.00219 0.05374 -0.00019 122 2PZ 0.00009 -0.04807 0.14533 0.00623 -0.07805 123 3S -0.00177 -0.28536 1.68845 0.06948 -1.71794 124 3PX 0.00218 0.17364 0.16492 0.00722 0.00835 125 3PY -0.01204 0.00063 0.01298 -0.28533 -0.00045 126 3PZ -0.00489 -0.44309 -0.52591 -0.02288 0.40225 127 4XX -0.00131 -0.12844 0.07252 0.00344 0.05270 128 4YY 0.00073 0.02211 -0.06303 -0.00274 -0.03783 129 4ZZ 0.00064 0.09975 -0.04295 -0.00180 0.04175 130 4XY -0.06629 0.00008 -0.00064 0.01340 -0.00002 131 4XZ -0.00007 0.03799 0.13916 0.00631 0.00374 132 4YZ 0.02374 0.00014 0.00010 -0.00205 0.00031 133 15 H 1S 0.00025 -0.07457 -0.30340 -0.01283 0.18727 134 2S -0.00188 0.00479 -0.38800 -0.01609 0.39041 135 16 H 1S 0.00195 0.20211 -0.14647 -0.00605 0.08969 136 2S 0.00106 -0.00227 -0.04611 -0.00130 0.07205 137 17 O 1S 0.00908 0.01446 -0.01732 -0.00231 -0.00467 138 2S 0.11545 0.20011 -0.30034 -0.07327 0.07052 139 2PX 0.03300 0.04140 0.33212 0.16948 -0.16391 140 2PY -0.19397 -0.02449 -0.04735 -0.05903 0.05317 141 2PZ 0.02316 -0.47681 -0.02237 0.02913 -0.05165 142 3S -0.71208 -0.58874 0.72172 0.00289 0.08628 143 3PX 0.18329 0.04956 -0.86804 -0.31187 0.39492 144 3PY 0.34102 -0.01401 0.07159 0.17535 -0.05149 145 3PZ 0.04121 0.90200 -0.08982 -0.14075 0.15869 146 4XX 0.07248 0.10853 -0.13857 -0.03417 -0.05548 147 4YY 0.02408 0.02544 -0.03768 -0.02859 0.05018 148 4ZZ 0.02321 0.04156 -0.07975 0.01516 0.02719 149 4XY -0.01175 0.05389 -0.00903 0.02270 -0.00476 150 4XZ -0.04892 0.00471 -0.03945 -0.03703 0.03423 151 4YZ 0.01613 -0.09892 -0.05481 0.03637 -0.03935 152 18 C 1S -0.03021 0.02194 -0.02519 -0.01408 -0.04967 153 2S -0.35123 0.37315 -0.40674 -0.17015 -1.01083 154 2PX 0.15189 -0.12515 -0.10802 0.16362 -0.18971 155 2PY 0.00351 0.04688 0.01767 -0.05085 0.10154 156 2PZ -0.02661 -0.01119 -0.02870 0.01836 -0.03583 157 3S 1.21658 -1.53263 0.89231 1.50979 2.07508 158 3PX -0.84127 -0.02922 0.10825 -0.70907 0.42474 159 3PY 0.28352 -0.37133 0.36950 -1.09410 0.21100 160 3PZ 0.18792 -0.30293 -0.11334 0.40559 0.15095 161 4XX -0.08648 0.00691 0.00895 -0.07616 -0.05006 162 4YY -0.01136 0.03132 -0.03929 0.01545 -0.08257 163 4ZZ 0.04088 0.02215 -0.03530 0.04427 -0.02781 164 4XY -0.01982 -0.07471 -0.03981 0.05409 0.01004 165 4XZ -0.00181 -0.01782 0.08401 0.00745 -0.03985 166 4YZ -0.01128 -0.01892 -0.10328 0.04209 0.05631 167 19 H 1S -0.29688 0.06975 -0.17373 -0.12285 -0.17651 168 2S -0.47983 0.29332 -0.05881 -0.25091 -0.14621 169 20 H 1S -0.00690 0.05992 -0.12583 0.16363 -0.16755 170 2S -0.29633 0.16301 -0.33036 0.07525 -0.35665 171 21 C 1S 0.03040 0.02173 -0.02621 0.01158 -0.04972 172 2S 0.35403 0.37078 -0.41869 0.12872 -1.01085 173 2PX -0.15454 -0.12402 -0.09363 -0.17315 -0.18863 174 2PY 0.00246 -0.04710 -0.01314 -0.05279 -0.10140 175 2PZ 0.03055 -0.01088 -0.02692 -0.02119 -0.03520 176 3S -1.22513 -1.52383 1.01606 -1.41685 2.08219 177 3PX 0.84962 -0.03523 0.04782 0.71657 0.42079 178 3PY 0.28881 0.37106 -0.27156 -1.12342 -0.20339 179 3PZ -0.19567 -0.30440 -0.07697 -0.41110 0.15312 180 4XX 0.08595 0.00631 0.00263 0.07624 -0.05053 181 4YY 0.01133 0.03136 -0.03746 -0.01910 -0.08255 182 4ZZ -0.03977 0.02233 -0.03180 -0.04734 -0.02732 183 4XY -0.01921 0.07481 0.03508 0.05761 -0.01059 184 4XZ 0.00137 -0.01797 0.08425 -0.00049 -0.03983 185 4YZ -0.01275 0.01893 0.09925 0.05062 -0.05653 186 22 H 1S 0.00787 0.05964 -0.11071 -0.17459 -0.16636 187 2S 0.29231 0.16031 -0.32116 -0.10503 -0.35594 188 23 H 1S 0.29893 0.06811 -0.18296 0.10612 -0.17704 189 2S 0.48783 0.29040 -0.07913 0.24327 -0.14721 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31434 1.32931 1.39993 1.41503 1 1 C 1S -0.03125 0.02918 0.00914 -0.00330 -0.04954 2 2S -0.67481 0.55987 0.32428 0.04228 -0.90279 3 2PX -0.18853 0.05132 0.03618 -0.05479 0.12236 4 2PY 0.03622 0.05343 -0.07028 -0.06902 -0.02593 5 2PZ -0.04507 -0.00407 -0.09315 0.00718 0.07049 6 3S 1.60509 -2.59802 -0.34139 0.48324 5.14249 7 3PX 1.06424 -0.20940 0.00288 0.17310 -1.04222 8 3PY 0.11534 -0.12696 0.20150 0.54969 -2.77147 9 3PZ 1.10687 0.28821 0.31441 0.10119 -2.23078 10 4XX 0.05978 0.00939 -0.14616 -0.06707 0.11365 11 4YY -0.01045 0.01253 0.05377 -0.02257 0.01055 12 4ZZ -0.11238 0.03820 0.07489 0.10973 -0.15309 13 4XY 0.00767 -0.00982 -0.00637 0.10939 0.02414 14 4XZ -0.04930 0.01292 -0.05168 -0.19482 0.15976 15 4YZ -0.04939 0.04451 -0.02237 -0.00891 -0.02030 16 2 C 1S 0.00271 0.00517 0.01341 0.00491 -0.00686 17 2S 0.03774 -0.26609 0.15204 0.06314 0.12609 18 2PX -0.00599 -0.11107 0.03404 0.01702 0.01392 19 2PY 0.04661 0.05485 -0.02061 0.03465 -0.07751 20 2PZ 0.03084 -0.07828 -0.00751 0.02899 -0.19204 21 3S 0.03052 0.98574 -0.49431 -0.10811 -2.03317 22 3PX -0.15889 0.18292 0.03485 -0.40405 0.52031 23 3PY -0.85843 -0.42832 -0.16484 -0.51256 1.92325 24 3PZ -0.02313 0.94119 0.22242 -0.51317 0.41810 25 4XX 0.02108 -0.00188 -0.06965 0.17027 -0.03954 26 4YY 0.03084 0.01251 0.03479 0.02039 -0.10283 27 4ZZ -0.03163 0.01549 0.02089 -0.18157 0.09024 28 4XY 0.07066 -0.04529 -0.09549 -0.10210 0.21570 29 4XZ -0.01320 -0.04340 0.06407 0.12035 -0.06552 30 4YZ 0.02540 0.02131 -0.02049 -0.05713 0.04065 31 3 C 1S -0.00264 -0.00529 0.01332 0.00479 0.00690 32 2S -0.03630 0.26569 0.15251 0.06331 -0.12595 33 2PX 0.00637 0.11124 0.03455 0.01707 -0.01389 34 2PY 0.04628 0.05535 0.02090 -0.03375 -0.07696 35 2PZ -0.03069 0.07820 -0.00725 0.02750 0.19231 36 3S -0.03400 -0.98290 -0.49769 -0.12164 2.03450 37 3PX 0.15574 -0.18301 0.03327 -0.40047 -0.52552 38 3PY -0.85672 -0.43248 0.16195 0.49466 1.92225 39 3PZ 0.01998 -0.94206 0.21663 -0.51156 -0.42320 40 4XX -0.02088 0.00190 -0.06973 0.16992 0.04039 41 4YY -0.03059 -0.01270 0.03479 0.01959 0.10297 42 4ZZ 0.03149 -0.01534 0.02067 -0.18093 -0.09117 43 4XY 0.07049 -0.04545 0.09538 0.10050 0.21645 44 4XZ 0.01289 0.04316 0.06426 0.11941 0.06600 45 4YZ 0.02543 0.02113 0.02066 0.05678 0.04079 46 4 C 1S 0.03116 -0.02921 0.00902 -0.00376 0.04952 47 2S 0.67337 -0.56164 0.32200 0.03404 0.90301 48 2PX 0.18867 -0.05152 0.03615 -0.05403 -0.12238 49 2PY 0.03641 0.05299 0.07046 0.06919 -0.02600 50 2PZ 0.04556 0.00459 -0.09291 0.00757 -0.07040 51 3S -1.59955 2.59985 -0.32954 0.52941 -5.13999 52 3PX -1.06474 0.20918 0.00203 0.16585 1.04548 53 3PY 0.11155 -0.12519 -0.20116 -0.52538 -2.76963 54 3PZ -1.10964 -0.29058 0.30969 0.08360 2.23257 55 4XX -0.05935 -0.00874 -0.14625 -0.06586 -0.11379 56 4YY 0.01002 -0.01277 0.05375 -0.02267 -0.01085 57 4ZZ 0.11228 -0.03859 0.07476 0.10830 0.15364 58 4XY 0.00825 -0.00963 0.00603 -0.10983 0.02270 59 4XZ 0.04926 -0.01263 -0.05173 -0.19336 -0.16083 60 4YZ -0.04929 0.04438 0.02245 0.00907 -0.01994 61 5 H 1S -0.44755 0.19583 -0.05022 -0.15039 0.38532 62 2S -0.73894 0.30812 -0.06950 -0.15761 0.72771 63 6 H 1S 0.44735 -0.19516 -0.05021 -0.14738 -0.38550 64 2S 0.73959 -0.30734 -0.06924 -0.15214 -0.72766 65 7 C 1S 0.02559 0.00961 -0.00969 -0.00088 0.01110 66 2S 0.35247 -0.21646 -0.22842 -0.05704 0.42999 67 2PX 0.03985 0.04196 0.06799 0.08588 -0.15521 68 2PY 0.01660 0.00736 -0.03191 -0.04375 0.06684 69 2PZ 0.11228 -0.13132 -0.11036 0.07849 0.05184 70 3S -1.89871 0.80266 0.30473 0.12570 -1.17075 71 3PX -0.59403 0.81545 0.07586 -0.22905 0.18250 72 3PY 1.30779 0.56575 0.00578 0.15121 0.37690 73 3PZ -0.68210 1.35492 0.26846 -0.21788 -0.28080 74 4XX 0.12538 0.07941 -0.15421 0.20404 -0.06790 75 4YY -0.01030 -0.00534 0.00751 0.02283 -0.01295 76 4ZZ -0.09127 -0.00644 0.08733 -0.24606 0.07892 77 4XY 0.02485 0.01077 0.24785 0.05556 0.02321 78 4XZ 0.04612 0.02149 -0.11905 -0.01144 0.06125 79 4YZ -0.00467 -0.00068 -0.02427 -0.07462 -0.00792 80 8 H 1S -0.19160 0.11278 0.10673 -0.01355 -0.02723 81 2S -0.28994 0.20150 0.01938 -0.17458 -0.02269 82 9 C 1S -0.02563 -0.00958 -0.00972 -0.00076 -0.01113 83 2S -0.35357 0.21780 -0.22718 -0.05325 -0.43117 84 2PX -0.03935 -0.04240 0.06745 0.08465 0.15645 85 2PY 0.01692 0.00692 0.03188 0.04297 0.06714 86 2PZ -0.11213 0.13204 -0.10975 0.07922 -0.05158 87 3S 1.89982 -0.80425 0.30179 0.11579 1.17282 88 3PX 0.59112 -0.81467 0.07445 -0.22806 -0.18460 89 3PY 1.30678 0.56645 -0.00276 -0.15345 0.37579 90 3PZ 0.67958 -1.35574 0.26373 -0.22214 0.27920 91 4XX -0.12567 -0.07888 -0.15472 0.20342 0.07024 92 4YY 0.01036 0.00531 0.00765 0.02280 0.01306 93 4ZZ 0.09127 0.00614 0.08748 -0.24539 -0.08153 94 4XY 0.02494 0.01146 -0.24795 -0.05571 0.02152 95 4XZ -0.04594 -0.02098 -0.11898 -0.01099 -0.06184 96 4YZ -0.00487 -0.00069 0.02443 0.07451 -0.00640 97 10 H 1S 0.19109 -0.11285 0.10667 -0.01391 0.02719 98 2S 0.28798 -0.20115 0.01875 -0.17514 0.02122 99 11 H 1S -0.23792 -0.03932 0.16141 0.15116 0.25662 100 2S -0.28983 0.01235 0.04384 0.21296 0.48473 101 12 H 1S 0.23845 0.03820 0.16198 0.15373 -0.25599 102 2S 0.29137 -0.01360 0.04444 0.21784 -0.48513 103 13 O 1S -0.01588 -0.00321 0.02310 0.00415 -0.00567 104 2S -0.08237 -0.05103 0.16087 0.02998 -0.03180 105 2PX -0.29689 -0.40110 0.13305 0.09196 -0.05655 106 2PY 0.01112 0.20394 0.03512 0.00231 0.00035 107 2PZ 0.07505 -0.22301 -0.06932 -0.01142 -0.01005 108 3S 0.80901 -0.25002 -0.83290 -0.12609 0.28101 109 3PX 0.53815 1.42063 -0.30572 -0.27729 0.10381 110 3PY -0.26415 -0.56973 0.09430 0.04473 -0.07852 111 3PZ -0.05359 0.70463 0.10914 0.08995 0.02664 112 4XX -0.09924 -0.02130 0.20342 -0.16000 0.04722 113 4YY -0.03552 -0.10515 -0.14838 0.01992 -0.02457 114 4ZZ 0.03092 0.08091 0.14109 0.16740 -0.06086 115 4XY 0.07212 0.05423 -0.10614 -0.07815 0.06191 116 4XZ 0.09981 -0.01038 -0.03851 0.05969 0.01907 117 4YZ -0.03445 -0.00555 -0.09214 0.11424 -0.03370 118 14 C 1S -0.00010 0.00005 -0.02261 -0.01887 -0.00009 119 2S -0.00147 0.00119 -0.45080 -0.20954 -0.00096 120 2PX 0.00028 0.00003 -0.11653 -0.01167 -0.00013 121 2PY -0.06290 -0.20295 -0.00048 -0.00002 -0.01399 122 2PZ 0.00002 0.00003 0.00349 0.00146 0.00005 123 3S 0.00312 -0.00345 1.47748 0.84485 0.00387 124 3PX -0.00034 0.00023 0.16329 -0.00643 0.00049 125 3PY -0.55234 -1.22084 -0.00256 0.00071 -0.18473 126 3PZ 0.00009 0.00050 -0.36963 -0.17735 -0.00158 127 4XX 0.00003 0.00039 -0.23547 0.00774 -0.00013 128 4YY -0.00003 -0.00020 0.17129 -0.04016 -0.00016 129 4ZZ -0.00013 -0.00004 0.03096 0.03389 0.00032 130 4XY 0.03093 0.13708 0.00026 -0.00014 0.02983 131 4XZ -0.00012 0.00036 -0.13756 0.10839 0.00055 132 4YZ 0.13777 0.16016 0.00017 0.00011 0.02508 133 15 H 1S -0.00043 0.00034 -0.15792 -0.12179 -0.00074 134 2S -0.00030 0.00071 -0.42766 -0.09753 -0.00074 135 16 H 1S -0.00031 0.00011 -0.00089 -0.07499 -0.00023 136 2S -0.00036 0.00038 -0.13072 -0.10667 -0.00030 137 17 O 1S 0.01583 0.00316 0.02315 0.00408 0.00573 138 2S 0.08132 0.05088 0.16145 0.02964 0.03211 139 2PX 0.29740 0.40085 0.13486 0.09152 0.05765 140 2PY 0.01072 0.20474 -0.03418 -0.00201 0.00033 141 2PZ -0.07428 0.22278 -0.06857 -0.01147 0.00951 142 3S -0.80667 0.25215 -0.83328 -0.12264 -0.28257 143 3PX -0.53957 -1.41968 -0.31157 -0.27693 -0.10676 144 3PY -0.26332 -0.57091 -0.09716 -0.04469 -0.07901 145 3PZ 0.05171 -0.70349 0.10666 0.09009 -0.02449 146 4XX 0.09898 0.02056 0.20352 -0.15957 -0.04917 147 4YY 0.03513 0.10601 -0.14765 0.01975 0.02454 148 4ZZ -0.03102 -0.08139 0.14079 0.16667 0.06324 149 4XY 0.07196 0.05402 0.10647 0.07756 0.06297 150 4XZ -0.10005 0.01069 -0.03835 0.05996 -0.01838 151 4YZ -0.03419 -0.00615 0.09232 -0.11406 -0.03505 152 18 C 1S -0.00216 0.01050 -0.02370 0.01806 -0.01153 153 2S -0.15424 0.22511 -0.47522 0.19993 -0.13197 154 2PX 0.01363 -0.05935 -0.04672 0.11369 -0.05428 155 2PY -0.01855 -0.01189 0.04026 -0.04623 0.00463 156 2PZ -0.13736 0.03585 -0.06044 -0.09475 0.16653 157 3S -0.08111 -0.79124 0.98417 -0.80676 1.66032 158 3PX -0.34105 0.60465 0.12174 -0.40640 1.03337 159 3PY 0.33645 0.56036 0.15650 -0.11154 -0.09566 160 3PZ 0.32021 -0.25742 0.20545 0.07796 -0.34384 161 4XX -0.05250 0.05330 0.02884 -0.14534 0.08931 162 4YY -0.01884 0.00326 -0.02685 0.03337 -0.00964 163 4ZZ 0.04494 -0.04363 -0.05767 0.12907 -0.07417 164 4XY -0.03381 -0.02315 0.08162 -0.06367 0.02839 165 4XZ 0.02060 -0.01861 -0.06612 -0.05498 0.08529 166 4YZ -0.01586 0.00497 0.02222 0.17008 -0.04738 167 19 H 1S -0.08374 0.14749 -0.10325 0.09495 0.10506 168 2S -0.22104 0.20828 -0.16658 -0.15279 0.24658 169 20 H 1S 0.02960 -0.07080 -0.08871 0.10271 -0.19863 170 2S 0.03052 0.04856 -0.03610 0.19068 -0.32802 171 21 C 1S 0.00238 -0.01037 -0.02365 0.01800 0.01176 172 2S 0.15866 -0.22263 -0.47495 0.19933 0.13531 173 2PX -0.01296 0.05946 -0.04656 0.11329 0.05549 174 2PY -0.01791 -0.01177 -0.04055 0.04602 0.00480 175 2PZ 0.13771 -0.03538 -0.06029 -0.09355 -0.16691 176 3S 0.07099 0.78617 0.98335 -0.79472 -1.66932 177 3PX 0.33911 -0.60480 0.11983 -0.39956 -1.03652 178 3PY 0.33717 0.56173 -0.15290 0.11375 -0.09357 179 3PZ -0.32264 0.25584 0.20570 0.07549 0.34526 180 4XX 0.05262 -0.05300 0.02873 -0.14483 -0.09025 181 4YY 0.01911 -0.00309 -0.02692 0.03291 0.01013 182 4ZZ -0.04468 0.04348 -0.05737 0.12912 0.07487 183 4XY -0.03360 -0.02316 -0.08189 0.06309 0.02799 184 4XZ -0.02041 0.01898 -0.06612 -0.05412 -0.08548 185 4YZ -0.01566 0.00549 -0.02223 -0.16961 -0.04821 186 22 H 1S -0.02896 0.07119 -0.08810 0.10136 0.20004 187 2S -0.02958 -0.04816 -0.03590 0.18851 0.33011 188 23 H 1S 0.08458 -0.14680 -0.10330 0.09571 -0.10379 189 2S 0.22214 -0.20725 -0.16674 -0.15086 -0.24741 121 122 123 124 125 V V V V V Eigenvalues -- 1.44140 1.46298 1.48673 1.53314 1.56383 1 1 C 1S -0.00279 0.00165 0.00072 0.00376 0.00229 2 2S -0.00755 -0.17403 0.16621 -0.13227 -0.11633 3 2PX -0.07776 0.07036 0.03921 -0.04433 -0.05913 4 2PY -0.04402 0.08802 -0.00467 0.07040 0.02232 5 2PZ 0.03117 0.13639 -0.06150 0.19840 0.01858 6 3S 0.39511 -0.40696 -0.87323 -0.51984 -0.51269 7 3PX 0.17432 -0.07116 0.38934 -0.20452 0.36300 8 3PY 0.41094 -0.51240 0.28576 -0.59061 0.27724 9 3PZ 0.14507 -0.20333 0.87029 -0.26765 0.38582 10 4XX -0.14176 -0.03492 0.01599 -0.08961 0.08204 11 4YY 0.01144 0.00734 0.00374 -0.06499 0.00005 12 4ZZ 0.14427 0.02659 -0.04325 0.18439 -0.05806 13 4XY 0.04839 0.24114 -0.01967 -0.40946 -0.02148 14 4XZ -0.18482 -0.06373 0.10523 -0.04746 -0.03205 15 4YZ 0.05611 -0.00899 -0.02380 0.26792 0.00996 16 2 C 1S -0.01076 -0.04229 -0.00031 -0.01464 -0.02186 17 2S -0.08999 -0.48603 0.14020 -0.06271 -0.41585 18 2PX -0.03350 -0.06905 0.13441 -0.03963 -0.07306 19 2PY 0.08516 -0.04519 0.02402 -0.03538 0.06158 20 2PZ 0.06289 0.06768 -0.02445 0.01714 0.04942 21 3S 0.15816 1.74058 0.22272 0.14817 1.50812 22 3PX -0.13783 -0.09277 -0.04289 0.67244 -0.29188 23 3PY -0.34742 0.33554 -0.46271 0.53887 -0.83605 24 3PZ -0.42139 -0.09989 0.35542 0.51679 -0.25155 25 4XX 0.04851 -0.13924 -0.11002 -0.02585 0.00856 26 4YY 0.08121 0.01980 0.02684 -0.00025 0.01450 27 4ZZ -0.13986 0.07024 0.06688 0.01383 0.00609 28 4XY -0.13810 -0.18379 0.12782 -0.03945 -0.08408 29 4XZ 0.10007 0.10626 -0.06118 -0.05470 -0.08694 30 4YZ -0.01115 0.16335 -0.02011 -0.03354 0.07268 31 3 C 1S -0.01078 -0.04234 0.00028 -0.01458 0.02195 32 2S -0.09097 -0.48623 -0.14102 -0.06168 0.41684 33 2PX -0.03336 -0.06881 -0.13462 -0.03972 0.07329 34 2PY -0.08549 0.04505 0.02382 0.03550 0.06137 35 2PZ 0.06383 0.06715 0.02454 0.01684 -0.04964 36 3S 0.16836 1.73906 -0.22039 0.14168 -1.51044 37 3PX -0.14024 -0.09097 0.04216 0.67391 0.29006 38 3PY 0.35533 -0.33678 -0.46215 -0.54110 -0.83296 39 3PZ -0.42437 -0.09558 -0.35532 0.51715 0.25092 40 4XX 0.04859 -0.13979 0.10976 -0.02532 -0.00819 41 4YY 0.08177 0.01960 -0.02662 -0.00016 -0.01446 42 4ZZ -0.14035 0.07080 -0.06680 0.01318 -0.00646 43 4XY 0.13887 0.18311 0.12820 0.03947 -0.08371 44 4XZ 0.10005 0.10618 0.06129 -0.05415 0.08718 45 4YZ 0.01136 -0.16326 -0.02051 0.03382 0.07294 46 4 C 1S -0.00259 0.00159 -0.00074 0.00375 -0.00229 47 2S -0.00381 -0.17482 -0.16654 -0.13262 0.11682 48 2PX -0.07837 0.07092 -0.03894 -0.04419 0.05904 49 2PY 0.04390 -0.08781 -0.00478 -0.07027 0.02274 50 2PZ 0.03080 0.13665 0.06154 0.19870 -0.01900 51 3S 0.37318 -0.40327 0.87306 -0.51563 0.51456 52 3PX 0.17961 -0.07340 -0.38949 -0.20775 -0.36233 53 3PY -0.42307 0.51757 0.28480 0.59136 0.27408 54 3PZ 0.15532 -0.20570 -0.87064 -0.27295 -0.38528 55 4XX -0.14210 -0.03425 -0.01572 -0.09063 -0.08184 56 4YY 0.01121 0.00697 -0.00374 -0.06477 -0.00018 57 4ZZ 0.14493 0.02623 0.04295 0.18521 0.05799 58 4XY -0.04868 -0.24126 -0.02097 0.40913 -0.02235 59 4XZ -0.18529 -0.06301 -0.10519 -0.04790 0.03189 60 4YZ -0.05623 0.00899 -0.02350 -0.26782 0.01070 61 5 H 1S -0.17037 0.07793 -0.16851 0.07766 -0.04452 62 2S -0.16282 0.23204 -0.28857 0.28664 -0.17341 63 6 H 1S -0.17210 0.07868 0.16846 0.07842 0.04414 64 2S -0.16636 0.23343 0.28872 0.28823 0.17241 65 7 C 1S 0.00937 0.01919 0.00279 0.01315 0.01249 66 2S 0.16108 0.27539 0.12741 0.33370 -0.03199 67 2PX -0.10356 -0.06922 -0.01673 -0.10649 0.04737 68 2PY -0.01867 -0.00391 0.04207 0.03989 -0.00267 69 2PZ 0.07022 0.06909 0.05217 0.06980 0.04346 70 3S -0.41471 -0.81227 -1.20578 -0.77799 0.89856 71 3PX 0.04905 -0.02190 -0.33411 0.08074 1.05657 72 3PY -0.07354 -0.28030 0.99113 -0.31473 0.25650 73 3PZ -0.12747 -0.24017 -0.70424 -0.15211 0.30082 74 4XX -0.18128 0.01171 0.06935 0.01377 -0.00245 75 4YY 0.04365 0.05879 -0.01653 0.05109 -0.00546 76 4ZZ 0.12297 -0.08187 -0.08161 -0.09646 0.08985 77 4XY -0.25729 -0.01959 -0.04619 -0.00819 -0.00874 78 4XZ 0.09104 -0.02204 0.01319 0.01935 0.01466 79 4YZ 0.20783 -0.03226 0.03916 -0.04750 0.03632 80 8 H 1S 0.06363 0.13129 -0.18154 0.10243 -0.02005 81 2S -0.01706 0.03538 -0.29977 0.14009 -0.07258 82 9 C 1S 0.00937 0.01926 -0.00276 0.01315 -0.01258 83 2S 0.15992 0.27638 -0.12732 0.33374 0.03082 84 2PX -0.10291 -0.06939 0.01680 -0.10652 -0.04709 85 2PY 0.01894 0.00379 0.04237 -0.03978 -0.00249 86 2PZ 0.07021 0.06909 -0.05205 0.06968 -0.04368 87 3S -0.41208 -0.81797 1.20648 -0.77940 -0.89479 88 3PX 0.04768 -0.02201 0.33373 0.07903 -1.05718 89 3PY 0.07540 0.27619 0.99009 0.31420 0.25468 90 3PZ -0.12795 -0.24125 0.70289 -0.15226 -0.30025 91 4XX -0.18087 0.01172 -0.06894 0.01360 0.00236 92 4YY 0.04342 0.05876 0.01659 0.05113 0.00528 93 4ZZ 0.12285 -0.08184 0.08128 -0.09640 -0.08960 94 4XY 0.25749 0.01956 -0.04578 0.00806 -0.00886 95 4XZ 0.09076 -0.02196 -0.01311 0.01934 -0.01455 96 4YZ -0.20781 0.03214 0.03900 0.04742 0.03628 97 10 H 1S 0.06377 0.13105 0.18122 0.10249 0.01938 98 2S -0.01718 0.03471 0.29888 0.13983 0.07187 99 11 H 1S -0.02348 -0.24035 -0.04483 -0.18996 -0.06512 100 2S 0.15935 -0.32294 -0.17380 -0.22302 -0.12516 101 12 H 1S -0.02437 -0.24026 0.04483 -0.18978 0.06605 102 2S 0.15727 -0.32270 0.17399 -0.22247 0.12666 103 13 O 1S -0.00037 0.00212 -0.02344 0.00650 0.05015 104 2S 0.02689 0.05500 -0.35133 0.12029 0.92063 105 2PX -0.00367 0.07270 -0.02454 0.02799 -0.09160 106 2PY -0.02757 -0.06638 0.11360 -0.04324 -0.14997 107 2PZ 0.10058 0.06346 -0.09510 0.06274 -0.11104 108 3S -0.08990 -0.14738 1.13420 -0.31288 -2.50792 109 3PX -0.10045 -0.45918 0.01377 -0.28616 0.39568 110 3PY 0.13680 0.28451 -0.45151 0.26356 0.49999 111 3PZ -0.37311 -0.27465 0.29583 -0.23686 0.52271 112 4XX 0.16990 -0.02405 -0.02035 -0.02786 0.35098 113 4YY 0.02363 -0.00710 -0.17634 0.02959 0.34541 114 4ZZ -0.18468 0.07020 -0.08380 0.08700 -0.02121 115 4XY 0.06205 -0.05491 -0.10333 -0.04265 -0.03610 116 4XZ -0.04300 0.02517 -0.15567 0.04484 0.13258 117 4YZ -0.10356 0.01727 0.29802 0.03531 0.18410 118 14 C 1S -0.01049 -0.02737 -0.00001 -0.02243 0.00007 119 2S -0.19009 -0.35417 0.00010 -0.27247 0.00066 120 2PX 0.00546 -0.03561 0.00007 -0.01993 0.00011 121 2PY -0.00021 0.00033 -0.11156 0.00022 0.10500 122 2PZ -0.03036 -0.03291 0.00013 -0.03930 0.00005 123 3S 0.72187 1.57192 -0.00135 1.25880 -0.00327 124 3PX -0.29687 -0.24151 0.00047 -0.27725 0.00064 125 3PY -0.00120 0.00123 -0.38361 0.00068 0.20248 126 3PZ 0.30788 0.08602 -0.00009 0.16464 -0.00025 127 4XX 0.03064 -0.01197 -0.00006 0.00889 -0.00004 128 4YY 0.05454 0.04023 -0.00013 0.01871 -0.00011 129 4ZZ -0.08916 -0.02025 0.00015 -0.01473 0.00006 130 4XY 0.00017 -0.00037 0.23565 0.00006 0.06828 131 4XZ -0.06495 0.01297 0.00006 0.01879 -0.00001 132 4YZ 0.00005 0.00025 -0.45729 -0.00063 -0.21551 133 15 H 1S 0.02381 -0.11251 0.00003 -0.07444 0.00024 134 2S 0.02664 -0.10808 0.00002 -0.02857 0.00013 135 16 H 1S -0.08098 -0.15983 0.00001 -0.15848 0.00037 136 2S -0.17367 -0.25745 0.00023 -0.22672 0.00049 137 17 O 1S -0.00032 0.00203 0.02338 0.00640 -0.05020 138 2S 0.02745 0.05381 0.35081 0.11893 -0.92147 139 2PX -0.00314 0.07224 0.02433 0.02779 0.09151 140 2PY 0.02786 0.06599 0.11349 0.04301 -0.15037 141 2PZ 0.10080 0.06300 0.09503 0.06286 0.11082 142 3S -0.09153 -0.14341 -1.13195 -0.30876 2.51012 143 3PX -0.10239 -0.45765 -0.01322 -0.28541 -0.39449 144 3PY -0.13815 -0.28267 -0.45052 -0.26238 0.50169 145 3PZ -0.37383 -0.27330 -0.29531 -0.23746 -0.52160 146 4XX 0.16967 -0.02401 0.02010 -0.02822 -0.35107 147 4YY 0.02421 -0.00782 0.17634 0.02883 -0.34563 148 4ZZ -0.18451 0.06990 0.08358 0.08707 0.02085 149 4XY -0.06176 0.05489 -0.10331 0.04229 -0.03633 150 4XZ -0.04308 0.02490 0.15561 0.04489 -0.13272 151 4YZ 0.10330 -0.01761 0.29788 -0.03443 0.18429 152 18 C 1S 0.00347 0.03318 -0.01571 -0.01332 0.03626 153 2S -0.11528 0.38893 -0.20345 -0.17919 0.45682 154 2PX -0.07378 -0.02889 0.01021 0.04521 -0.07822 155 2PY 0.04551 -0.03209 -0.00612 0.05157 0.04407 156 2PZ -0.06960 0.03202 -0.05658 0.09610 0.00773 157 3S -0.29688 -1.22074 0.51779 0.88215 -2.30707 158 3PX -0.06728 -0.05535 -0.12724 0.23036 0.02740 159 3PY -0.15995 -0.32984 0.15340 0.14738 0.25717 160 3PZ 0.04599 -0.26476 0.23700 0.04813 -0.35628 161 4XX -0.05364 0.20139 -0.01882 -0.00369 0.06819 162 4YY 0.00680 0.03566 -0.01416 0.05415 -0.00588 163 4ZZ 0.05449 -0.19851 0.00870 -0.05627 -0.03922 164 4XY -0.08472 0.17027 -0.01865 0.15766 -0.02863 165 4XZ -0.03497 0.03497 0.02783 -0.13551 -0.05152 166 4YZ 0.06337 -0.19543 -0.03734 0.05787 -0.03337 167 19 H 1S -0.02703 0.16903 -0.10052 -0.00145 0.13378 168 2S 0.02109 0.16184 -0.18046 -0.01083 0.27946 169 20 H 1S 0.02493 0.12255 -0.02452 -0.05423 0.07916 170 2S 0.06172 0.09246 0.00534 -0.14016 0.19886 171 21 C 1S 0.00349 0.03311 0.01580 -0.01339 -0.03621 172 2S -0.11494 0.38793 0.20446 -0.18008 -0.45605 173 2PX -0.07334 -0.02925 -0.01030 0.04539 0.07839 174 2PY -0.04560 0.03215 -0.00580 -0.05129 0.04426 175 2PZ -0.07046 0.03219 0.05657 0.09626 -0.00813 176 3S -0.30346 -1.21617 -0.52087 0.88762 2.30423 177 3PX -0.07337 -0.05228 0.12682 0.23187 -0.02821 178 3PY 0.16019 0.32818 0.15339 -0.14638 0.25791 179 3PZ 0.04823 -0.26578 -0.23822 0.04780 0.35565 180 4XX -0.05437 0.20170 0.01916 -0.00397 -0.06813 181 4YY 0.00675 0.03606 0.01407 0.05396 0.00578 182 4ZZ 0.05520 -0.19929 -0.00889 -0.05582 0.03933 183 4XY 0.08466 -0.17011 -0.01886 -0.15797 -0.02859 184 4XZ -0.03534 0.03487 -0.02749 -0.13528 0.05169 185 4YZ -0.06351 0.19526 -0.03690 -0.05839 -0.03320 186 22 H 1S 0.02586 0.12186 0.02473 -0.05477 -0.07909 187 2S 0.06353 0.09156 -0.00524 -0.14077 -0.19828 188 23 H 1S -0.02768 0.16921 0.10092 -0.00133 -0.13357 189 2S 0.01934 0.16248 0.18085 -0.01091 -0.27972 126 127 128 129 130 V V V V V Eigenvalues -- 1.58417 1.62900 1.64401 1.67988 1.73242 1 1 C 1S -0.00060 -0.02161 0.02047 0.00956 -0.00553 2 2S 0.04566 -0.48691 0.38922 0.08259 -0.06803 3 2PX 0.03390 0.00526 0.01784 0.04106 0.06347 4 2PY -0.00389 0.02640 -0.01010 -0.02506 -0.09802 5 2PZ -0.00581 0.11274 -0.08277 -0.04910 0.11163 6 3S -0.10043 2.72456 -2.46881 -0.21695 0.03024 7 3PX -0.00503 -0.85674 0.57647 -0.06426 0.08310 8 3PY 0.06189 -1.27888 0.54143 0.09679 0.34404 9 3PZ 0.21731 -1.93407 1.67345 0.14537 0.17344 10 4XX 0.01862 -0.01278 0.10263 0.12541 0.09067 11 4YY 0.03280 -0.00945 0.01717 0.06431 -0.12706 12 4ZZ -0.05549 0.05271 -0.12357 -0.18995 0.04818 13 4XY 0.03339 0.07314 -0.08442 0.01858 0.08619 14 4XZ 0.10084 -0.14857 0.17419 0.11079 0.20217 15 4YZ 0.02215 0.03324 -0.02895 -0.09145 -0.02971 16 2 C 1S -0.05603 -0.00143 -0.03658 0.02151 -0.01395 17 2S -0.71981 0.06087 -0.54518 0.14515 -0.12010 18 2PX -0.06398 -0.06373 -0.03474 0.07045 -0.00288 19 2PY -0.01482 -0.02069 -0.01471 0.02127 0.09507 20 2PZ 0.08742 -0.10299 0.06331 0.00060 -0.03829 21 3S 2.37133 -1.38946 3.02978 -0.58489 0.45107 22 3PX 0.06874 0.14218 0.02291 0.08836 -0.07285 23 3PY 0.03059 1.04246 -0.96618 -0.45592 -0.73986 24 3PZ -0.79538 -0.09268 -0.02270 0.20451 -0.02928 25 4XX 0.09343 0.13607 -0.09537 0.02998 0.01188 26 4YY -0.07402 -0.01151 -0.06437 -0.09220 0.01305 27 4ZZ -0.07268 -0.14090 0.16974 0.09669 -0.03433 28 4XY 0.16157 -0.11958 0.11182 0.02553 -0.08292 29 4XZ -0.06434 0.16421 -0.22862 -0.04340 -0.05361 30 4YZ -0.11100 0.04824 0.01798 0.06248 -0.16020 31 3 C 1S -0.05603 0.00147 0.03658 0.02156 -0.01416 32 2S -0.71941 -0.05976 0.54489 0.14541 -0.12403 33 2PX -0.06376 0.06359 0.03497 0.07049 -0.00226 34 2PY 0.01501 -0.02027 -0.01511 -0.02115 -0.09642 35 2PZ 0.08774 0.10284 -0.06334 0.00068 -0.03696 36 3S 2.36950 1.38624 -3.02819 -0.58309 0.45753 37 3PX 0.06923 -0.14322 -0.02354 0.08780 -0.06970 38 3PY -0.03328 1.03961 -0.96242 0.45749 0.74590 39 3PZ -0.79654 0.09193 0.02339 0.20335 -0.02408 40 4XX 0.09340 -0.13620 0.09537 0.03007 0.01143 41 4YY -0.07411 0.01157 0.06459 -0.09220 0.01331 42 4ZZ -0.07266 0.14086 -0.17001 0.09682 -0.03446 43 4XY -0.16168 -0.11940 0.11186 -0.02571 0.08352 44 4XZ -0.06437 -0.16387 0.22861 -0.04386 -0.05368 45 4YZ 0.11113 0.04831 0.01807 -0.06211 0.16070 46 4 C 1S -0.00059 0.02160 -0.02045 0.00961 -0.00542 47 2S 0.04578 0.48677 -0.38857 0.08429 -0.06779 48 2PX 0.03386 -0.00552 -0.01777 0.04122 0.06308 49 2PY 0.00410 0.02624 -0.00976 0.02506 0.09783 50 2PZ -0.00590 -0.11272 0.08252 -0.04945 0.11192 51 3S -0.09920 -2.72319 2.46801 -0.22372 0.01980 52 3PX -0.00468 0.85796 -0.57612 -0.06358 0.08618 53 3PY -0.06268 -1.27571 0.53758 -0.10049 -0.34346 54 3PZ 0.21781 1.93408 -1.67211 0.14812 0.18200 55 4XX 0.01864 0.01224 -0.10256 0.12528 0.09062 56 4YY 0.03275 0.00944 -0.01716 0.06446 -0.12732 57 4ZZ -0.05549 -0.05222 0.12346 -0.19003 0.04839 58 4XY -0.03330 0.07365 -0.08537 -0.01815 -0.08620 59 4XZ 0.10112 0.14805 -0.17409 0.11103 0.20209 60 4YZ -0.02204 0.03331 -0.02870 0.09117 0.03013 61 5 H 1S -0.06970 0.32738 -0.15590 0.06303 -0.20867 62 2S -0.06439 0.66291 -0.41843 -0.04196 -0.09255 63 6 H 1S -0.07005 -0.32714 0.15542 0.06257 -0.20944 64 2S -0.06498 -0.66261 0.41749 -0.04283 -0.09451 65 7 C 1S 0.04066 0.00838 0.02732 0.00907 0.01815 66 2S 0.52740 0.22134 0.21589 -0.04781 0.22194 67 2PX -0.01817 -0.09466 -0.05075 0.00742 -0.06082 68 2PY 0.07970 0.01175 0.09706 0.05746 -0.08145 69 2PZ 0.01408 0.10759 -0.02659 -0.00405 0.04756 70 3S -2.00492 -0.73657 -0.53965 -0.27075 -0.76527 71 3PX -0.05148 0.04191 0.48877 0.08048 -0.17335 72 3PY -0.95905 0.15324 -0.97520 -0.43191 -0.08694 73 3PZ -0.23834 -0.08477 0.66876 0.34549 -0.28797 74 4XX -0.07808 0.23505 0.16373 0.13963 0.05900 75 4YY 0.00157 0.01014 -0.00349 -0.02858 -0.03141 76 4ZZ 0.10222 -0.25179 -0.09958 -0.07204 0.01769 77 4XY 0.10242 -0.03005 -0.07167 -0.24345 -0.13869 78 4XZ -0.07969 -0.00432 -0.10561 -0.15817 -0.14903 79 4YZ -0.10904 -0.08446 -0.11810 0.13201 0.05696 80 8 H 1S 0.27281 0.11733 0.34725 0.22684 0.09110 81 2S 0.37625 -0.01353 0.64658 0.30371 0.03629 82 9 C 1S 0.04069 -0.00846 -0.02740 0.00908 0.01850 83 2S 0.52735 -0.22224 -0.21720 -0.04780 0.22696 84 2PX -0.01795 0.09472 0.05105 0.00762 -0.06211 85 2PY -0.07988 0.01174 0.09697 -0.05766 0.08104 86 2PZ 0.01404 -0.10767 0.02663 -0.00420 0.04708 87 3S -2.00422 0.73978 0.54265 -0.27258 -0.78321 88 3PX -0.05234 -0.04143 -0.48887 0.07876 -0.16354 89 3PY 0.96083 0.15191 -0.97610 0.43165 0.08123 90 3PZ -0.23886 0.08512 -0.66803 0.34423 -0.28184 91 4XX -0.07826 -0.23521 -0.16402 0.13906 0.05908 92 4YY 0.00169 -0.01022 0.00340 -0.02888 -0.03161 93 4ZZ 0.10229 0.25192 0.09991 -0.07120 0.01801 94 4XY -0.10247 -0.03068 -0.07194 0.24319 0.13839 95 4XZ -0.07954 0.00464 0.10599 -0.15846 -0.14879 96 4YZ 0.10894 -0.08447 -0.11842 -0.13213 -0.05583 97 10 H 1S 0.27274 -0.11773 -0.34740 0.22651 0.09309 98 2S 0.37664 0.01297 -0.64729 0.30349 0.03981 99 11 H 1S -0.29149 0.08834 0.05441 0.24688 0.06046 100 2S -0.27551 0.25777 -0.03534 0.26002 0.32766 101 12 H 1S -0.29119 -0.08863 -0.05378 0.24686 0.05956 102 2S -0.27508 -0.25860 0.03667 0.25981 0.32601 103 13 O 1S 0.00414 0.00365 0.00936 0.04057 -0.04807 104 2S 0.02555 0.00590 0.05042 0.59360 -0.58972 105 2PX 0.15434 -0.00069 0.04813 0.00232 -0.00415 106 2PY -0.13982 0.03849 0.00203 -0.14688 0.00906 107 2PZ 0.16751 0.06111 0.08885 0.04758 0.02391 108 3S -0.08069 -0.02643 -0.35188 -1.93975 2.12151 109 3PX -0.89343 -0.16933 -0.36357 -0.33570 -0.07080 110 3PY 0.64888 0.00889 0.26625 0.87797 -0.54116 111 3PZ -0.67187 -0.07537 -0.31454 -0.34453 -0.17346 112 4XX 0.02993 -0.25986 -0.26298 0.16574 -0.14389 113 4YY -0.05155 0.08018 0.18217 0.18387 -0.29718 114 4ZZ 0.04485 0.18936 0.14432 0.09059 0.02494 115 4XY -0.03618 -0.10590 -0.01068 -0.15168 -0.00960 116 4XZ -0.02914 0.04023 -0.00412 0.08176 -0.23014 117 4YZ -0.07723 0.23896 0.04740 0.04708 -0.02491 118 14 C 1S -0.04643 0.00007 0.00001 -0.03929 0.02830 119 2S -0.53517 0.00104 0.00012 -0.51803 0.45840 120 2PX -0.09169 0.00011 0.00002 -0.11895 0.03045 121 2PY 0.00007 0.04559 0.14173 0.00012 -0.00027 122 2PZ -0.04888 0.00014 0.00000 -0.08694 0.00225 123 3S 2.74939 -0.00455 -0.00003 2.87786 -1.93228 124 3PX -0.45491 0.00098 -0.00022 -0.75712 0.55814 125 3PY 0.00021 0.21962 0.48702 0.00018 -0.00024 126 3PZ 0.07259 -0.00029 -0.00033 0.25018 0.35612 127 4XX -0.01587 0.00011 0.00019 -0.07974 -0.06675 128 4YY 0.11182 -0.00031 -0.00011 0.20629 -0.07574 129 4ZZ -0.05342 0.00019 -0.00008 -0.10377 0.13790 130 4XY 0.00001 -0.02125 -0.16944 -0.00013 -0.00027 131 4XZ -0.07364 0.00010 0.00012 0.02830 -0.16623 132 4YZ -0.00047 -0.10876 0.09276 -0.00010 0.00025 133 15 H 1S -0.23825 0.00026 -0.00001 -0.08416 0.08237 134 2S -0.20624 0.00019 -0.00002 -0.06612 0.19711 135 16 H 1S -0.25235 0.00033 0.00008 -0.26936 0.06810 136 2S -0.34881 0.00072 0.00015 -0.45994 0.09335 137 17 O 1S 0.00410 -0.00370 -0.00930 0.04049 -0.04796 138 2S 0.02530 -0.00678 -0.05015 0.59241 -0.58746 139 2PX 0.15423 0.00049 -0.04798 0.00256 -0.00414 140 2PY 0.14000 0.03807 0.00190 0.14691 -0.00923 141 2PZ 0.16764 -0.06138 -0.08892 0.04737 0.02380 142 3S -0.07908 0.02908 0.35011 -1.93574 2.11391 143 3PX -0.89303 0.17126 0.36393 -0.33614 -0.07041 144 3PY -0.64914 0.01096 0.26623 -0.87747 0.54102 145 3PZ -0.67214 0.07688 0.31499 -0.34439 -0.17244 146 4XX 0.02993 0.25964 0.26330 0.16591 -0.14352 147 4YY -0.05166 -0.08037 -0.18190 0.18345 -0.29610 148 4ZZ 0.04471 -0.18957 -0.14467 0.09005 0.02487 149 4XY 0.03591 -0.10608 -0.01076 0.15140 0.00911 150 4XZ -0.02898 -0.04051 0.00413 0.08135 -0.22996 151 4YZ 0.07787 0.23891 0.04761 -0.04645 0.02439 152 18 C 1S 0.02941 0.01375 0.03134 -0.01084 0.01315 153 2S 0.34156 0.17052 0.39466 -0.13479 0.15065 154 2PX -0.06277 -0.00317 -0.01373 0.00107 0.06030 155 2PY -0.00885 -0.01601 0.02844 -0.06734 0.04641 156 2PZ -0.01434 0.08038 -0.02492 0.02400 0.07946 157 3S -1.52917 0.04504 -2.13778 0.56215 -0.51582 158 3PX -0.33949 0.52640 -0.51551 0.03133 -0.18684 159 3PY -0.44433 -0.04287 0.31626 0.34508 0.00304 160 3PZ -0.20645 -0.32546 -0.07727 0.02733 -0.27791 161 4XX -0.11320 0.01155 0.02943 -0.00050 -0.07472 162 4YY 0.00911 0.01805 -0.01878 -0.03696 0.19547 163 4ZZ 0.14071 -0.01820 -0.00686 0.02315 -0.10961 164 4XY -0.23746 0.01242 -0.01324 0.14308 0.13224 165 4XZ 0.04412 0.03706 -0.03738 -0.11680 -0.20750 166 4YZ 0.02310 0.05935 -0.10124 0.19897 0.05908 167 19 H 1S 0.06067 0.18484 0.02890 -0.06295 0.06227 168 2S 0.16072 0.21067 0.03019 -0.07884 0.02416 169 20 H 1S 0.14542 -0.03906 0.18412 -0.00301 0.06011 170 2S 0.06363 -0.12568 0.15328 -0.12018 -0.08267 171 21 C 1S 0.02925 -0.01379 -0.03129 -0.01080 0.01213 172 2S 0.33964 -0.17100 -0.39395 -0.13387 0.13772 173 2PX -0.06268 0.00321 0.01372 0.00126 0.05857 174 2PY 0.00888 -0.01654 0.02886 0.06733 -0.04593 175 2PZ -0.01453 -0.08035 0.02457 0.02396 0.07924 176 3S -1.52160 -0.04347 2.13496 0.55875 -0.47496 177 3PX -0.34091 -0.52571 0.51474 0.03049 -0.18067 178 3PY 0.44602 -0.04189 0.31627 -0.34583 0.00481 179 3PZ -0.20503 0.32672 0.07594 0.02778 -0.27889 180 4XX -0.11350 -0.01150 -0.02948 -0.00080 -0.07458 181 4YY 0.00917 -0.01769 0.01834 -0.03758 0.19543 182 4ZZ 0.14080 0.01779 0.00740 0.02409 -0.11027 183 4XY 0.23729 0.01251 -0.01333 -0.14300 -0.13347 184 4XZ 0.04411 -0.03698 0.03750 -0.11652 -0.20836 185 4YZ -0.02290 0.05979 -0.10134 -0.19884 -0.06000 186 22 H 1S 0.14507 0.03899 -0.18408 -0.00275 0.05619 187 2S 0.06361 0.12608 -0.15293 -0.12003 -0.08613 188 23 H 1S 0.05990 -0.18500 -0.02865 -0.06297 0.05918 189 2S 0.15987 -0.21073 -0.03025 -0.07894 0.02364 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75981 1.79215 1.85799 1.87090 1 1 C 1S -0.01710 -0.00407 0.00501 -0.01770 0.01323 2 2S -0.11584 -0.13922 0.03784 -0.01709 0.13382 3 2PX 0.01647 -0.00724 0.06278 -0.04294 -0.03969 4 2PY -0.02436 0.09385 -0.10515 -0.10322 -0.00099 5 2PZ -0.05679 0.04257 0.09055 -0.05799 -0.08591 6 3S 1.48003 0.04647 -0.29584 1.31345 -0.41147 7 3PX -0.20211 0.11697 0.17492 -0.30591 -0.02964 8 3PY 0.12416 -0.01534 0.40551 -0.53459 -0.15337 9 3PZ -0.93777 0.13546 0.47032 -0.65234 0.07567 10 4XX 0.06177 -0.10258 0.04160 -0.07312 0.26317 11 4YY 0.01167 0.14262 -0.04164 0.13159 -0.03453 12 4ZZ -0.05588 -0.03601 0.03460 -0.02424 -0.16860 13 4XY -0.04642 0.02462 0.16115 0.02926 -0.04682 14 4XZ 0.01641 0.00665 0.18031 -0.11472 -0.19664 15 4YZ -0.00271 0.15720 0.05041 -0.03186 -0.03459 16 2 C 1S 0.02768 -0.00167 -0.00852 0.00403 0.00631 17 2S 0.50687 -0.31280 -0.28724 -0.12619 0.07767 18 2PX -0.02802 0.12843 -0.01932 -0.03726 -0.05616 19 2PY -0.13579 0.11033 0.10711 0.05706 -0.05504 20 2PZ -0.13639 0.19088 0.03765 0.05324 0.03727 21 3S -0.90922 0.57787 0.84485 -0.51447 -0.12238 22 3PX -0.59770 -0.20797 -0.13626 0.30379 0.29127 23 3PY 0.60308 -0.50059 -1.03469 0.60169 -0.09791 24 3PZ -0.75475 -0.27001 0.06083 -0.55115 0.11958 25 4XX 0.08663 -0.01808 0.03336 -0.31103 0.15425 26 4YY 0.02227 0.01386 0.03368 0.12878 -0.11009 27 4ZZ -0.06456 0.02237 -0.02826 0.18661 0.02709 28 4XY 0.10358 0.19800 0.01954 -0.11458 -0.17316 29 4XZ -0.03225 0.10323 -0.05310 0.12128 -0.16817 30 4YZ 0.05129 0.17151 -0.10741 0.39408 0.14877 31 3 C 1S -0.02750 -0.00153 -0.00862 -0.00398 0.00634 32 2S -0.50691 -0.30982 -0.28890 0.12795 0.07803 33 2PX 0.02932 0.12865 -0.01913 0.03705 -0.05600 34 2PY -0.13553 -0.10926 -0.10734 0.05738 0.05499 35 2PZ 0.13773 0.19020 0.03810 -0.05352 0.03741 36 3S 0.90588 0.57638 0.85127 0.50989 -0.12500 37 3PX 0.59628 -0.21377 -0.13616 -0.30356 0.29137 38 3PY 0.60084 0.49906 1.03819 0.59918 0.09809 39 3PZ 0.75306 -0.27509 0.06322 0.55146 0.11917 40 4XX -0.08721 -0.01684 0.03368 0.31127 0.15378 41 4YY -0.02212 0.01346 0.03348 -0.12806 -0.11031 42 4ZZ 0.06506 0.02184 -0.02847 -0.18760 0.02767 43 4XY 0.10158 -0.19907 -0.02016 -0.11395 0.17333 44 4XZ 0.03364 0.10302 -0.05350 -0.12223 -0.16777 45 4YZ 0.04873 -0.17100 0.10812 0.39368 -0.14896 46 4 C 1S 0.01712 -0.00415 0.00511 0.01770 0.01322 47 2S 0.11558 -0.13946 0.03902 0.01781 0.13365 48 2PX -0.01729 -0.00711 0.06275 0.04298 -0.03979 49 2PY -0.02586 -0.09390 0.10513 -0.10323 0.00109 50 2PZ 0.05586 0.04215 0.09045 0.05748 -0.08586 51 3S -1.47920 0.05093 -0.30568 -1.31329 -0.41021 52 3PX 0.20218 0.11798 0.17697 0.30589 -0.02982 53 3PY 0.12819 0.01206 -0.40622 -0.53285 0.15311 54 3PZ 0.93685 0.13357 0.47666 0.65201 0.07524 55 4XX -0.06358 -0.10204 0.04195 0.07378 0.26310 56 4YY -0.00943 0.14220 -0.04214 -0.13194 -0.03432 57 4ZZ 0.05518 -0.03613 0.03464 0.02401 -0.16878 58 4XY -0.04542 -0.02452 -0.16086 0.02972 0.04678 59 4XZ -0.01814 0.00721 0.18099 0.11394 -0.19674 60 4YZ -0.00368 -0.15741 -0.05016 -0.03136 0.03451 61 5 H 1S 0.04336 -0.12936 -0.27884 0.15718 0.20247 62 2S 0.15367 -0.02995 -0.18301 0.22028 0.02949 63 6 H 1S -0.04205 -0.12998 -0.27941 -0.15640 0.20253 64 2S -0.15334 -0.03057 -0.18436 -0.21988 0.02930 65 7 C 1S -0.03860 0.00808 0.00713 0.00379 0.01150 66 2S -0.55694 0.11441 0.08798 -0.02333 0.31161 67 2PX 0.15516 -0.00076 0.10893 0.03028 0.05037 68 2PY -0.04913 -0.05796 -0.01480 -0.00055 0.03017 69 2PZ 0.05739 0.03542 -0.01132 0.02125 0.14156 70 3S 1.88425 -0.22521 0.24279 -0.10194 -0.43553 71 3PX -1.14389 -0.09199 0.03305 -0.33252 -0.02892 72 3PY -0.39657 0.13906 0.37087 -0.07299 -0.07411 73 3PZ -0.78064 -0.27877 -0.07752 -0.45480 -0.11410 74 4XX -0.01414 -0.04514 -0.14409 -0.00157 -0.14912 75 4YY 0.00743 0.00737 0.06341 0.00614 0.10875 76 4ZZ -0.01675 0.04908 0.06602 0.00316 -0.00798 77 4XY -0.03378 0.02129 0.21682 -0.02334 0.11793 78 4XZ -0.01658 0.00121 0.15218 -0.01289 -0.13609 79 4YZ 0.13563 -0.00480 0.00241 0.03465 0.18339 80 8 H 1S -0.25741 -0.02392 -0.12338 -0.04791 0.19711 81 2S -0.50330 -0.15747 -0.11462 -0.14905 -0.00227 82 9 C 1S 0.03849 0.00781 0.00720 -0.00384 0.01155 83 2S 0.55510 0.11044 0.08834 0.02288 0.31142 84 2PX -0.15459 0.00033 0.10866 -0.03046 0.05033 85 2PY -0.04911 0.05808 0.01448 -0.00055 -0.03015 86 2PZ -0.05760 0.03566 -0.01162 -0.02137 0.14144 87 3S -1.87826 -0.21106 0.24337 0.10280 -0.43660 88 3PX 1.14385 -0.09851 0.03815 0.33228 -0.02876 89 3PY -0.39828 -0.13498 -0.36946 -0.07255 0.07312 90 3PZ 0.78156 -0.28264 -0.07279 0.45518 -0.11353 91 4XX 0.01419 -0.04520 -0.14373 0.00185 -0.14877 92 4YY -0.00745 0.00735 0.06337 -0.00646 0.10846 93 4ZZ 0.01667 0.04903 0.06595 -0.00304 -0.00790 94 4XY -0.03435 -0.02088 -0.21669 -0.02305 -0.11787 95 4XZ 0.01735 0.00117 0.15219 0.01274 -0.13632 96 4YZ 0.13623 0.00396 -0.00189 0.03507 -0.18339 97 10 H 1S 0.25657 -0.02551 -0.12248 0.04775 0.19728 98 2S 0.50138 -0.15998 -0.11227 0.14891 -0.00227 99 11 H 1S 0.07124 0.01522 0.13140 0.16093 0.12851 100 2S 0.11315 0.14248 0.29929 0.17071 0.05992 101 12 H 1S -0.07140 0.01562 0.13107 -0.16122 0.12811 102 2S -0.11472 0.14239 0.29870 -0.17128 0.05974 103 13 O 1S -0.01105 -0.02494 0.02551 -0.00807 -0.00431 104 2S -0.20760 -0.36511 0.30700 -0.10243 -0.00573 105 2PX 0.00671 0.02719 0.04504 -0.00523 0.02906 106 2PY -0.02174 0.02709 0.05007 -0.00551 -0.03773 107 2PZ 0.01757 -0.01437 -0.04653 0.00653 -0.04520 108 3S 0.73394 1.22187 -1.16633 0.46619 0.14098 109 3PX -0.06955 -0.01658 0.01302 -0.09025 -0.00345 110 3PY -0.01091 -0.38266 0.16662 -0.03744 -0.01394 111 3PZ -0.10604 0.05628 0.26201 -0.08090 0.13628 112 4XX -0.02110 -0.07609 0.07603 -0.00473 -0.12396 113 4YY -0.09700 -0.13752 0.23661 -0.04827 -0.00351 114 4ZZ -0.01862 -0.03013 -0.11715 -0.01191 0.13895 115 4XY -0.04183 0.04070 0.16058 0.00198 0.08472 116 4XZ -0.01824 -0.11761 0.15171 -0.01495 -0.07329 117 4YZ -0.04685 -0.02161 -0.05547 -0.01826 -0.08312 118 14 C 1S -0.00006 0.01564 -0.03389 0.00000 -0.01132 119 2S -0.00081 0.25393 -0.49496 0.00005 -0.05532 120 2PX -0.00012 0.02391 0.06423 -0.00010 0.05197 121 2PY -0.04438 0.00000 -0.00018 -0.01417 -0.00016 122 2PZ 0.00007 0.03630 0.02639 -0.00004 -0.00650 123 3S 0.00345 -1.19930 1.45457 0.00041 0.12142 124 3PX -0.00098 0.39469 -0.39999 0.00001 0.05688 125 3PY -0.05366 -0.00011 -0.00049 -0.01807 0.00010 126 3PZ -0.00086 -0.03114 -0.66707 0.00029 -0.36277 127 4XX 0.00004 0.01835 0.27100 -0.00034 0.31718 128 4YY 0.00020 -0.10153 -0.13628 0.00029 -0.36024 129 4ZZ -0.00030 0.06970 -0.12639 0.00006 0.06409 130 4XY -0.02589 0.00019 0.00027 -0.00478 -0.00014 131 4XZ 0.00045 -0.03443 0.14773 -0.00013 -0.01317 132 4YZ 0.01358 -0.00002 -0.00002 0.03402 -0.00015 133 15 H 1S -0.00001 0.03162 -0.22480 0.00007 -0.27365 134 2S -0.00047 0.02045 -0.23153 0.00002 -0.05990 135 16 H 1S -0.00008 0.08488 0.03392 -0.00010 0.02082 136 2S -0.00008 0.15239 0.08410 -0.00016 0.12526 137 17 O 1S 0.01126 -0.02498 0.02563 0.00807 -0.00434 138 2S 0.20994 -0.36620 0.30863 0.10259 -0.00520 139 2PX -0.00676 0.02741 0.04493 0.00522 0.02902 140 2PY -0.02174 -0.02698 -0.05007 -0.00537 0.03796 141 2PZ -0.01765 -0.01421 -0.04661 -0.00647 -0.04515 142 3S -0.74265 1.22500 -1.17233 -0.46663 0.14027 143 3PX 0.07037 -0.01749 0.01382 0.08993 -0.00336 144 3PY -0.01273 0.38226 -0.16762 -0.03793 0.01384 145 3PZ 0.10695 0.05541 0.26261 0.08043 0.13611 146 4XX 0.02167 -0.07628 0.07603 0.00464 -0.12402 147 4YY 0.09828 -0.13781 0.23765 0.04819 -0.00354 148 4ZZ 0.01849 -0.03031 -0.11703 0.01215 0.13913 149 4XY -0.04179 -0.04056 -0.16076 0.00227 -0.08503 150 4XZ 0.01926 -0.11789 0.15188 0.01500 -0.07318 151 4YZ -0.04713 0.02194 0.05524 -0.01838 0.08295 152 18 C 1S 0.11679 0.00411 0.00964 0.01407 -0.01518 153 2S 1.49937 0.23122 0.15474 -0.09687 -0.08391 154 2PX 0.18732 -0.05735 0.02615 0.01533 -0.03124 155 2PY 0.04635 -0.24780 -0.02921 0.01927 -0.01977 156 2PZ 0.03854 -0.05332 0.02554 -0.13119 0.00308 157 3S -4.80959 -0.52939 -0.55848 0.18791 0.43633 158 3PX -0.56719 -0.09638 -0.19575 -0.70956 -0.01577 159 3PY 0.93715 0.26397 0.12989 -0.18566 0.18195 160 3PZ -0.05063 -0.07120 -0.26581 1.21724 0.09410 161 4XX -0.06435 0.10272 -0.01094 0.15437 0.13325 162 4YY -0.03161 -0.29865 0.10382 -0.04397 -0.12695 163 4ZZ 0.15101 0.17166 -0.09517 -0.08996 0.02245 164 4XY -0.12586 0.23985 0.20362 0.07282 -0.09536 165 4XZ 0.12945 0.01764 -0.20946 0.25969 -0.14070 166 4YZ -0.01748 0.27413 0.09688 -0.24833 0.00526 167 19 H 1S 0.40006 0.02105 0.03439 -0.16981 -0.21883 168 2S 0.15283 0.02338 0.01173 -0.34445 -0.01555 169 20 H 1S 0.40362 0.03135 0.01337 0.32209 -0.07179 170 2S 0.36264 0.01638 -0.00975 0.39736 -0.00906 171 21 C 1S -0.11693 0.00486 0.00937 -0.01415 -0.01527 172 2S -1.50002 0.24106 0.15135 0.09579 -0.08537 173 2PX -0.18835 -0.05643 0.02545 -0.01530 -0.03136 174 2PY 0.04820 0.24730 0.02942 0.01907 0.01995 175 2PZ -0.03964 -0.05325 0.02557 0.13107 0.00285 176 3S 4.81276 -0.56258 -0.54873 -0.18463 0.44110 177 3PX 0.56862 -0.09907 -0.19254 0.71022 -0.01540 178 3PY 0.93543 -0.27008 -0.12894 -0.18693 -0.18087 179 3PZ 0.05111 -0.07361 -0.26803 -1.21646 0.09568 180 4XX 0.06543 0.10195 -0.01130 -0.15464 0.13310 181 4YY 0.02756 -0.29972 0.10351 0.04318 -0.12682 182 4ZZ -0.14833 0.17383 -0.09464 0.09110 0.02246 183 4XY -0.12633 -0.23844 -0.20400 0.07323 0.09490 184 4XZ -0.12727 0.01877 -0.20981 -0.25874 -0.14080 185 4YZ -0.01895 -0.27347 -0.09775 -0.24713 -0.00523 186 22 H 1S -0.40418 0.03345 0.01193 -0.32258 -0.07179 187 2S -0.36214 0.01803 -0.01163 -0.39738 -0.00904 188 23 H 1S -0.40056 0.02397 0.03391 0.16961 -0.21916 189 2S -0.15303 0.02517 0.01248 0.34454 -0.01605 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94417 1.96129 1.96314 1 1 C 1S -0.00158 -0.00994 0.00565 -0.00066 -0.00326 2 2S 0.05297 -0.28288 -0.13760 -0.03658 -0.01425 3 2PX -0.01310 -0.01671 -0.02076 -0.00853 0.03700 4 2PY 0.06196 0.09002 0.09749 0.19440 0.06041 5 2PZ -0.03516 0.03327 -0.00268 -0.02790 0.00949 6 3S -0.20287 0.52656 0.04031 0.05763 0.21664 7 3PX 0.09204 -0.09271 0.01424 0.20135 -0.02180 8 3PY -0.13111 -0.10984 -0.09040 -0.47176 -0.02258 9 3PZ 0.15049 -0.28697 0.10487 0.43202 0.00491 10 4XX -0.04345 -0.21417 0.06224 -0.09611 -0.03243 11 4YY 0.00379 0.18717 0.21737 -0.04669 0.08714 12 4ZZ 0.05726 -0.05010 -0.26796 0.16883 -0.06564 13 4XY 0.04602 -0.09906 -0.00895 0.04456 0.10142 14 4XZ -0.04381 0.11105 -0.00059 0.01496 0.01837 15 4YZ 0.05820 -0.08682 0.07410 0.17382 0.18246 16 2 C 1S -0.00689 0.00069 -0.00365 -0.03406 0.00053 17 2S -0.12230 -0.05104 -0.03557 -0.52091 0.25892 18 2PX 0.02196 0.00873 -0.01693 -0.02740 -0.01716 19 2PY 0.07420 -0.02224 -0.07930 0.13281 -0.09043 20 2PZ -0.01156 -0.03456 0.09683 0.03985 0.05984 21 3S 0.37442 -0.19349 0.29489 1.65817 -0.40241 22 3PX -0.07929 -0.02924 0.11744 0.03560 0.05260 23 3PY -0.11049 0.38623 -0.24291 0.20518 0.16978 24 3PZ 0.15892 -0.22911 -0.29313 -0.07623 -0.09783 25 4XX 0.02012 -0.15294 0.04397 -0.08317 -0.01470 26 4YY 0.14082 -0.01347 -0.08349 0.40661 0.05365 27 4ZZ -0.14550 0.11933 0.10790 -0.26783 -0.01121 28 4XY 0.05829 0.00378 -0.18634 0.09400 -0.06430 29 4XZ 0.02548 0.17967 -0.06310 -0.06938 -0.10379 30 4YZ 0.01829 0.02873 0.23081 -0.10113 0.08542 31 3 C 1S 0.00688 0.00069 -0.00369 0.03407 0.00143 32 2S 0.12299 -0.05005 -0.03637 0.51379 0.27266 33 2PX -0.02203 0.00807 -0.01663 0.02783 -0.01656 34 2PY 0.07365 0.02348 0.07901 0.13045 0.09396 35 2PZ 0.01232 -0.03458 0.09714 -0.04134 0.05867 36 3S -0.37101 -0.19485 0.29622 -1.64747 -0.44689 37 3PX 0.07924 -0.02736 0.11645 -0.03744 0.05221 38 3PY -0.10273 -0.38802 0.24179 0.20964 -0.16456 39 3PZ -0.15579 -0.23112 -0.29351 0.07743 -0.09573 40 4XX -0.01739 -0.15253 0.04370 0.08372 -0.01267 41 4YY -0.14038 -0.01566 -0.08304 -0.40828 0.04268 42 4ZZ 0.14324 0.12097 0.10764 0.26835 -0.00382 43 4XY 0.05835 -0.00262 0.18535 0.09266 0.06669 44 4XZ -0.02841 0.17867 -0.06251 0.07253 -0.10175 45 4YZ 0.01907 -0.02759 -0.23068 -0.09829 -0.08833 46 4 C 1S 0.00173 -0.00991 0.00565 0.00073 -0.00324 47 2S -0.04843 -0.28402 -0.13702 0.03626 -0.01311 48 2PX 0.01332 -0.01630 -0.02082 0.00729 0.03734 49 2PY 0.06357 -0.08945 -0.09771 0.19552 -0.05504 50 2PZ 0.03467 0.03400 -0.00296 0.02746 0.01033 51 3S 0.19495 0.52936 0.03984 -0.06198 0.21497 52 3PX -0.09004 -0.09439 0.01476 -0.20033 -0.02776 53 3PY -0.13405 0.10838 0.09086 -0.47262 0.01002 54 3PZ -0.14519 -0.28932 0.10647 -0.43174 -0.00734 55 4XX 0.04702 -0.21352 0.06214 0.09631 -0.02986 56 4YY -0.00670 0.18713 0.21737 0.04565 0.08798 57 4ZZ -0.05659 -0.05095 -0.26778 -0.16787 -0.06978 58 4XY 0.04436 0.09953 0.00828 0.04751 -0.10031 59 4XZ 0.04213 0.11148 -0.00048 -0.01540 0.01818 60 4YZ 0.05643 0.08727 -0.07460 0.17819 -0.17795 61 5 H 1S -0.04441 0.07865 0.02878 -0.20615 -0.13586 62 2S 0.01269 0.02459 -0.03706 -0.00033 0.01447 63 6 H 1S 0.04253 0.07926 0.02843 0.20967 -0.13008 64 2S -0.01341 0.02469 -0.03745 -0.00014 0.01472 65 7 C 1S -0.00200 0.00899 -0.00042 0.01891 -0.00014 66 2S -0.06743 -0.02449 0.08886 0.27874 0.06077 67 2PX 0.02122 0.09292 -0.06302 -0.10848 -0.04546 68 2PY 0.21523 -0.01210 0.01769 0.00245 -0.13992 69 2PZ -0.00135 0.11521 -0.06967 0.02102 0.00761 70 3S -0.34125 0.08749 -0.25677 -0.78337 -0.00637 71 3PX 0.11915 -0.01215 -0.01262 0.28529 0.02826 72 3PY 0.57921 0.03500 0.00751 -0.25902 0.18268 73 3PZ -0.38998 0.07896 -0.29080 -0.08771 0.06428 74 4XX -0.01563 0.02755 -0.10350 -0.01052 0.03476 75 4YY -0.05915 0.03333 0.07651 -0.02465 -0.23794 76 4ZZ 0.08241 -0.03689 -0.01136 -0.00867 0.24200 77 4XY -0.24315 0.13808 -0.06241 0.11170 0.13717 78 4XZ 0.11589 -0.08026 0.17392 0.03487 0.04708 79 4YZ -0.10999 0.31976 -0.29409 -0.03603 0.11882 80 8 H 1S -0.30908 0.28594 -0.29235 0.17480 0.05509 81 2S -0.18483 -0.11338 0.03128 0.08648 -0.04232 82 9 C 1S 0.00189 0.00912 -0.00041 -0.01890 -0.00060 83 2S 0.06842 -0.02135 0.08853 -0.28057 0.05370 84 2PX -0.02268 0.09194 -0.06293 0.10953 -0.04255 85 2PY 0.21503 0.01571 -0.01754 -0.00141 0.13995 86 2PZ -0.00074 0.11532 -0.06977 -0.02116 0.00696 87 3S 0.33918 0.08475 -0.25246 0.78319 0.01282 88 3PX -0.11938 -0.01446 -0.00970 -0.28557 0.02041 89 3PY 0.57934 -0.02633 -0.00516 -0.25365 -0.18976 90 3PZ 0.38762 0.08367 -0.28744 0.08634 0.06643 91 4XX 0.01492 0.02774 -0.10354 0.00954 0.03510 92 4YY 0.05874 0.03387 0.07697 0.03124 -0.23727 93 4ZZ -0.08163 -0.03816 -0.01142 0.00204 0.24220 94 4XY -0.24044 -0.14265 0.06245 0.11520 -0.13416 95 4XZ -0.11468 -0.08184 0.17353 -0.03624 0.04603 96 4YZ -0.10431 -0.32142 0.29398 -0.03332 -0.11963 97 10 H 1S 0.30365 0.29153 -0.29154 -0.17565 0.05048 98 2S 0.18653 -0.11004 0.03234 -0.08526 -0.04441 99 11 H 1S 0.13197 -0.03126 0.14728 0.55445 0.00545 100 2S -0.04431 -0.15060 0.05668 0.11592 -0.01947 101 12 H 1S -0.13120 -0.03276 0.14826 -0.55402 -0.00929 102 2S 0.04740 -0.14951 0.05685 -0.11531 -0.02243 103 13 O 1S 0.01311 0.00792 -0.01633 -0.01407 0.01110 104 2S -0.01162 0.00700 -0.19225 0.01371 -0.00639 105 2PX 0.03018 0.01872 0.01164 0.07648 0.05709 106 2PY 0.18862 0.00560 0.01986 -0.12044 0.02727 107 2PZ -0.06735 0.03381 -0.05043 0.06494 0.19240 108 3S -0.17687 -0.12406 0.71111 0.23590 -0.20267 109 3PX -0.13111 0.18129 -0.17186 -0.20033 0.04539 110 3PY -0.25008 -0.01003 -0.20245 0.15493 0.02322 111 3PZ 0.13353 0.05817 0.06252 -0.12627 -0.42361 112 4XX -0.14363 -0.04688 -0.00594 0.04747 0.08529 113 4YY 0.43053 0.00746 -0.05036 -0.20179 -0.01908 114 4ZZ -0.21965 0.07668 -0.07594 0.09370 -0.03961 115 4XY 0.32630 0.05061 0.00981 -0.02896 -0.05448 116 4XZ -0.18702 -0.01042 -0.01115 0.04333 -0.07440 117 4YZ 0.00774 0.00930 -0.06386 -0.00405 0.37972 118 14 C 1S 0.00001 -0.00269 0.01002 0.00022 -0.01278 119 2S -0.00039 0.03841 0.06324 0.00067 -0.03934 120 2PX -0.00021 0.02462 0.01168 0.00093 -0.06460 121 2PY 0.09356 0.00066 0.00014 0.08856 0.00121 122 2PZ -0.00008 0.01395 0.01091 -0.00118 0.09069 123 3S 0.00160 -0.16629 -0.44864 -0.00600 0.36476 124 3PX 0.00044 -0.06113 0.28272 0.00518 -0.38018 125 3PY 0.20596 0.00170 0.00003 -0.06790 -0.00112 126 3PZ 0.00062 -0.11049 -0.10901 -0.01189 0.89912 127 4XX -0.00210 0.25388 -0.15187 0.00240 -0.18004 128 4YY 0.00221 -0.26772 0.14215 0.00131 -0.08420 129 4ZZ -0.00011 0.01563 -0.00120 -0.00411 0.29419 130 4XY -0.06668 -0.00075 0.00030 0.18833 0.00256 131 4XZ -0.00083 0.10414 -0.10436 -0.00379 0.29791 132 4YZ -0.03561 -0.00031 0.00001 0.06419 0.00103 133 15 H 1S 0.00048 -0.06167 0.01080 -0.00476 0.37928 134 2S -0.00040 0.03696 -0.07698 -0.00263 0.20250 135 16 H 1S 0.00007 -0.00892 0.10236 0.00749 -0.54660 136 2S -0.00062 0.08894 0.07128 0.00344 -0.25229 137 17 O 1S -0.01327 0.00761 -0.01626 0.01378 0.01147 138 2S 0.01148 0.00621 -0.19147 -0.01428 -0.00680 139 2PX -0.03065 0.01866 0.01133 -0.07791 0.05500 140 2PY 0.18869 -0.00219 -0.01989 -0.11976 -0.03041 141 2PZ 0.06651 0.03522 -0.05063 -0.07002 0.19049 142 3S 0.17963 -0.11719 0.70739 -0.22894 -0.20863 143 3PX 0.12778 0.18174 -0.17065 0.19912 0.05042 144 3PY -0.24995 0.00605 0.20175 0.15584 -0.01915 145 3PZ -0.13428 0.05490 0.06322 0.13755 -0.42007 146 4XX 0.14459 -0.04469 -0.00543 -0.04972 0.08390 147 4YY -0.43051 -0.00075 -0.05022 0.20205 -0.01389 148 4ZZ 0.21794 0.08084 -0.07607 -0.09264 -0.04177 149 4XY 0.32723 -0.04509 -0.00927 -0.03020 0.05374 150 4XZ 0.18693 -0.00728 -0.01100 -0.04143 -0.07550 151 4YZ 0.00812 -0.00922 0.06399 0.00606 -0.37975 152 18 C 1S 0.00261 0.02387 0.02063 -0.00034 -0.00896 153 2S -0.04749 -0.16173 -0.09598 0.02468 -0.04176 154 2PX -0.04425 -0.03793 -0.00112 -0.02443 -0.00050 155 2PY 0.02800 0.10564 0.08799 0.11201 0.04015 156 2PZ -0.01600 0.00874 0.00752 0.02498 0.03003 157 3S -0.04030 -0.15372 -0.25386 -0.14765 0.21185 158 3PX 0.31748 0.05071 -0.27525 0.24430 -0.00185 159 3PY -0.04382 -0.28982 -0.12742 -0.58910 -0.01403 160 3PZ -0.16443 0.12704 0.10561 -0.25033 0.03465 161 4XX -0.01663 -0.18410 -0.13962 -0.01193 0.01518 162 4YY -0.02365 0.29134 0.29844 -0.02029 0.00631 163 4ZZ 0.05018 -0.09681 -0.13234 0.05105 -0.02298 164 4XY -0.13193 -0.06452 -0.10125 -0.23377 -0.09291 165 4XZ 0.07447 0.18029 -0.04160 0.11447 -0.11700 166 4YZ -0.00246 0.14265 0.21516 -0.17650 -0.01184 167 19 H 1S 0.06949 0.14666 -0.02378 0.07727 -0.10933 168 2S 0.11778 0.01006 -0.08357 0.23744 0.00589 169 20 H 1S -0.06696 0.23180 0.24574 -0.08282 -0.03651 170 2S -0.02767 0.02908 0.01346 0.05763 0.00029 171 21 C 1S -0.00300 0.02386 0.02057 0.00067 -0.00894 172 2S 0.05060 -0.15968 -0.09806 -0.02412 -0.04246 173 2PX 0.04491 -0.03706 -0.00176 0.02428 0.00022 174 2PY 0.03001 -0.10538 -0.08809 0.11268 -0.03704 175 2PZ 0.01579 0.00963 0.00746 -0.02600 0.02937 176 3S 0.04182 -0.15665 -0.24886 0.14104 0.21601 177 3PX -0.31852 0.04593 -0.27173 -0.24362 -0.00863 178 3PY -0.04883 0.28899 0.12992 -0.58816 -0.00182 179 3PZ 0.16202 0.12647 0.10497 0.25036 0.04186 180 4XX 0.01966 -0.18376 -0.13982 0.01075 0.01532 181 4YY 0.01861 0.29136 0.29778 0.02062 0.00699 182 4ZZ -0.04837 -0.09731 -0.13134 -0.05009 -0.02429 183 4XY -0.13357 0.06280 0.10166 -0.23674 0.08636 184 4XZ -0.07757 0.17859 -0.04088 -0.11057 -0.12008 185 4YZ -0.00042 -0.14313 -0.21620 -0.17726 0.00706 186 22 H 1S 0.06303 0.23241 0.24506 0.08435 -0.03407 187 2S 0.02703 0.02885 0.01301 -0.05767 -0.00133 188 23 H 1S -0.07184 0.14592 -0.02346 -0.07362 -0.11143 189 2S -0.11791 0.00897 -0.08255 -0.23744 -0.00062 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01315 2.01546 2.02325 2.05924 1 1 C 1S -0.00521 -0.00915 0.01009 0.01057 0.00451 2 2S -0.16780 -0.05788 0.45216 0.06147 0.13628 3 2PX 0.02968 -0.00724 -0.03094 -0.05761 -0.02354 4 2PY -0.01969 0.04964 -0.08619 -0.13841 -0.01497 5 2PZ 0.06783 0.00382 -0.12918 -0.01477 -0.02513 6 3S 0.57449 0.51760 -1.60511 -0.51485 0.02119 7 3PX -0.16723 0.06154 0.23770 0.06177 0.04207 8 3PY -0.11754 0.02113 0.72087 0.13442 0.02201 9 3PZ -0.43408 -0.10942 0.72248 0.11807 0.06447 10 4XX 0.01750 -0.04505 0.00979 0.14864 0.13707 11 4YY -0.03080 0.03368 0.10140 -0.15825 -0.07008 12 4ZZ -0.00073 0.00314 -0.12572 0.04374 -0.03675 13 4XY -0.07742 0.07075 0.07279 -0.17706 0.00449 14 4XZ 0.00846 0.01098 -0.02905 -0.10599 0.00983 15 4YZ -0.00877 0.22066 -0.09389 -0.31665 0.15614 16 2 C 1S 0.00060 0.01471 0.00634 0.00009 0.00465 17 2S 0.18411 0.45911 -0.18770 -0.51691 0.22356 18 2PX -0.04826 0.06329 0.13148 -0.00015 0.08273 19 2PY -0.06246 -0.08353 0.04268 0.17202 -0.04142 20 2PZ -0.07047 0.05175 0.12535 -0.05413 0.09127 21 3S -0.44584 -1.02225 0.64686 0.78222 -0.39740 22 3PX 0.18210 -0.21164 -0.51799 -0.00452 -0.05862 23 3PY 0.10553 0.39045 -0.61214 -0.64225 0.20587 24 3PZ -0.04610 0.00719 -0.13225 0.17854 -0.02557 25 4XX -0.04962 0.01103 0.16358 0.04284 -0.02402 26 4YY -0.07487 0.08668 -0.13688 -0.07941 0.10079 27 4ZZ 0.09551 -0.10902 -0.00913 0.04616 -0.08270 28 4XY -0.17700 0.05767 0.26710 -0.03857 -0.03929 29 4XZ -0.08094 0.05863 0.16144 0.13644 0.05271 30 4YZ -0.02006 0.03080 0.13043 -0.05953 0.09154 31 3 C 1S -0.00061 0.01476 -0.00635 -0.00001 0.00455 32 2S -0.18474 0.45690 0.19866 -0.51331 0.22233 33 2PX 0.04813 0.06412 -0.13152 -0.00236 0.08197 34 2PY -0.06260 0.08315 0.04623 -0.17120 0.04191 35 2PZ 0.07017 0.05270 -0.12409 -0.05626 0.09121 36 3S 0.44630 -1.01608 -0.66241 0.76971 -0.39265 37 3PX -0.18146 -0.21468 0.51798 0.00446 -0.05608 38 3PY 0.10465 -0.38639 -0.62326 0.63095 -0.20545 39 3PZ 0.04662 0.00695 0.12950 0.18073 -0.02667 40 4XX 0.04968 0.01262 -0.16428 0.03998 -0.02349 41 4YY 0.07457 0.08582 0.13877 -0.07690 0.10045 42 4ZZ -0.09541 -0.10939 0.00791 0.04620 -0.08251 43 4XY -0.17710 -0.05990 0.26585 0.04356 0.04043 44 4XZ 0.08093 0.05986 -0.16417 0.13348 0.05150 45 4YZ -0.01971 -0.03235 0.12871 0.06201 -0.09264 46 4 C 1S 0.00521 -0.00909 -0.01031 0.01039 0.00449 47 2S 0.16823 -0.05407 -0.45430 0.05343 0.13621 48 2PX -0.02958 -0.00748 0.03206 -0.05719 -0.02371 49 2PY -0.01960 -0.04909 -0.08898 0.13683 0.01495 50 2PZ -0.06790 0.00258 0.12981 -0.01264 -0.02544 51 3S -0.57536 0.50530 1.61598 -0.48589 0.02132 52 3PX 0.16692 0.06333 -0.23896 0.05725 0.04212 53 3PY -0.11671 -0.02552 0.72255 -0.12098 -0.02100 54 3PZ 0.43378 -0.10360 -0.72509 0.10494 0.06445 55 4XX -0.01750 -0.04498 -0.01295 0.14824 0.13750 56 4YY 0.03015 0.03410 -0.09773 -0.15915 -0.07019 57 4ZZ 0.00130 0.00264 0.12457 0.04536 -0.03682 58 4XY -0.07731 -0.07151 0.06913 0.17854 -0.00398 59 4XZ -0.00845 0.01077 0.03101 -0.10595 0.00907 60 4YZ -0.00817 -0.22019 -0.10067 0.31506 -0.15637 61 5 H 1S 0.04999 -0.17183 0.03281 0.27162 -0.08815 62 2S 0.11075 -0.01327 -0.22683 -0.09632 0.00322 63 6 H 1S -0.04955 -0.17151 -0.03860 0.27118 -0.08770 64 2S -0.11045 -0.01482 0.22822 -0.09213 0.00334 65 7 C 1S 0.00014 -0.00262 0.00341 0.00586 0.00031 66 2S -0.11801 0.11012 -0.21006 0.31410 0.13365 67 2PX -0.05800 0.21829 -0.00392 0.01542 -0.01591 68 2PY 0.07325 0.00663 0.01155 -0.11352 -0.21795 69 2PZ -0.01374 0.05435 -0.08217 0.00431 -0.01458 70 3S -0.27014 0.47650 0.86163 -0.15753 0.06007 71 3PX -0.32145 -0.42716 0.55203 -0.04815 0.10899 72 3PY 0.12540 0.40224 -0.40123 0.35474 0.22802 73 3PZ -0.56277 -0.14557 0.93425 -0.26029 0.14591 74 4XX 0.09372 -0.12257 0.06490 -0.10349 0.35885 75 4YY -0.08751 0.03025 -0.03533 -0.12217 -0.43319 76 4ZZ -0.06344 0.13803 0.03789 0.21624 0.13665 77 4XY -0.06758 -0.09620 0.02810 -0.01396 0.02696 78 4XZ 0.14701 -0.36519 -0.16012 0.07613 0.04028 79 4YZ -0.03890 -0.18804 -0.08370 -0.15061 0.06912 80 8 H 1S -0.15397 -0.26065 0.15302 -0.24451 0.08992 81 2S -0.15988 -0.21323 0.30049 -0.07838 -0.01763 82 9 C 1S -0.00010 -0.00263 -0.00347 0.00576 0.00042 83 2S 0.11752 0.10947 0.20610 0.31746 0.13746 84 2PX 0.05777 0.21839 0.00512 0.01575 -0.01626 85 2PY 0.07302 -0.00660 0.00889 0.11393 0.21806 86 2PZ 0.01396 0.05399 0.08262 0.00572 -0.01406 87 3S 0.26859 0.48181 -0.85787 -0.16981 0.04509 88 3PX 0.32179 -0.42288 -0.55431 -0.05733 0.10662 89 3PY 0.12737 -0.39990 -0.39731 -0.36139 -0.23285 90 3PZ 0.56342 -0.13956 -0.93194 -0.27606 0.13870 91 4XX -0.09338 -0.12278 -0.06525 -0.10464 0.35783 92 4YY 0.08780 0.03042 0.03915 -0.12108 -0.43299 93 4ZZ 0.06277 0.13851 -0.04123 0.21523 0.13685 94 4XY -0.06818 0.09570 0.02860 0.01451 -0.02779 95 4XZ -0.14730 -0.36649 0.15622 0.07890 0.04129 96 4YZ -0.04052 0.18878 -0.08445 0.14910 -0.06890 97 10 H 1S 0.15595 -0.25970 -0.15104 -0.24723 0.08927 98 2S 0.16018 -0.21144 -0.30028 -0.08370 -0.01930 99 11 H 1S -0.10097 -0.02975 -0.15841 0.11762 -0.04989 100 2S 0.03309 -0.01597 -0.14382 0.11760 -0.03581 101 12 H 1S 0.10051 -0.03046 0.15654 0.12035 -0.04988 102 2S -0.03336 -0.01679 0.14197 0.12030 -0.03509 103 13 O 1S -0.02356 -0.00462 0.00006 -0.00236 0.02095 104 2S 0.03995 0.48969 0.33099 0.23179 0.15605 105 2PX 0.22155 -0.13699 0.07693 0.06194 0.18420 106 2PY -0.16803 -0.09214 -0.17411 -0.04902 -0.01863 107 2PZ 0.10077 -0.13826 -0.01031 0.03992 0.00385 108 3S 0.44354 -0.91972 -0.89855 -0.42536 -0.65268 109 3PX -0.39388 0.09890 0.05182 -0.16867 -0.32882 110 3PY 0.06724 0.19126 0.29915 0.08527 0.22467 111 3PZ -0.17611 0.18590 0.09452 -0.13890 0.14580 112 4XX -0.02045 0.00872 0.06570 0.02204 -0.03520 113 4YY -0.08995 0.17736 -0.00853 0.08555 0.05439 114 4ZZ 0.07291 -0.00107 0.09463 -0.03800 0.08700 115 4XY 0.25538 0.04655 0.05225 0.08036 0.16917 116 4XZ -0.08346 -0.17475 -0.03995 -0.09890 0.10843 117 4YZ 0.06881 0.01664 0.04202 0.16771 -0.14068 118 14 C 1S 0.00011 -0.03847 0.00022 -0.03333 -0.02133 119 2S -0.00005 -0.27284 0.00051 -0.17193 0.06544 120 2PX 0.00031 -0.05862 0.00051 -0.05629 -0.11813 121 2PY 0.28703 -0.00030 0.18100 0.00187 0.00064 122 2PZ 0.00002 0.04160 0.00023 0.00950 -0.13653 123 3S -0.00214 1.26645 -0.00684 1.06491 0.80280 124 3PX -0.00055 -0.21508 0.00054 -0.16372 0.28801 125 3PY -0.17171 -0.00002 -0.08597 -0.00094 -0.00010 126 3PZ 0.00063 -0.43115 -0.00331 0.27517 -0.56961 127 4XX 0.00027 0.11739 0.00140 -0.10967 0.06196 128 4YY 0.00050 -0.22062 0.00103 -0.20009 0.03679 129 4ZZ -0.00065 0.10237 -0.00291 0.36438 -0.07724 130 4XY 0.59533 -0.00039 0.32198 0.00340 0.00069 131 4XZ 0.00054 0.01901 0.00119 -0.07408 -0.43823 132 4YZ 0.23806 0.00003 0.14656 0.00171 0.00098 133 15 H 1S 0.00075 -0.22468 0.00098 -0.12303 -0.51856 134 2S 0.00056 -0.19377 -0.00044 0.00327 -0.20158 135 16 H 1S 0.00047 -0.14121 0.00326 -0.42751 0.21712 136 2S -0.00002 0.04171 0.00144 -0.14304 0.01802 137 17 O 1S 0.02359 -0.00458 -0.00015 -0.00231 0.02091 138 2S -0.04166 0.49140 -0.33260 0.22605 0.15312 139 2PX -0.22163 -0.13688 -0.07946 0.06007 0.18399 140 2PY -0.16842 0.09280 -0.17440 0.04559 0.01772 141 2PZ -0.10032 -0.13874 0.00849 0.03983 0.00364 142 3S -0.44042 -0.92541 0.90361 -0.41094 -0.64408 143 3PX 0.39456 0.09959 -0.04768 -0.16853 -0.33009 144 3PY 0.06793 -0.19278 0.30062 -0.07993 -0.22245 145 3PZ 0.17520 0.18728 -0.09091 -0.13982 0.14573 146 4XX 0.02024 0.00905 -0.06587 0.02093 -0.03559 147 4YY 0.08964 0.17758 0.00811 0.08599 0.05386 148 4ZZ -0.07275 -0.00071 -0.09450 -0.03986 0.08662 149 4XY 0.25607 -0.04670 0.05362 -0.07919 -0.16882 150 4XZ 0.08379 -0.17527 0.03989 -0.09791 0.10860 151 4YZ 0.06875 -0.01656 0.04469 -0.16672 0.14161 152 18 C 1S 0.00106 0.00133 0.01896 0.01335 -0.00755 153 2S 0.28244 -0.11243 -0.29300 -0.03879 -0.18295 154 2PX 0.10845 0.05657 -0.18655 -0.06266 -0.01932 155 2PY -0.01496 0.06364 -0.02641 -0.03881 0.05943 156 2PZ 0.04220 -0.01727 -0.10345 -0.03055 -0.00699 157 3S -0.41086 0.30630 -0.32762 -0.27963 0.28942 158 3PX -0.47149 0.09876 0.56348 0.00178 0.15215 159 3PY 0.23168 -0.07709 0.01751 0.06396 -0.08686 160 3PZ 0.19366 0.08678 -0.35616 -0.03989 0.13888 161 4XX -0.00071 -0.11594 -0.02777 0.07227 0.02099 162 4YY 0.04551 0.12644 -0.08883 0.02532 0.04512 163 4ZZ -0.07354 -0.01336 0.14727 -0.06818 -0.07472 164 4XY 0.10713 0.05061 -0.12075 0.09209 0.00908 165 4XZ -0.13500 0.10715 0.22061 0.12373 0.09148 166 4YZ -0.04318 -0.10115 0.21915 0.13609 0.02479 167 19 H 1S -0.07573 0.12309 0.18223 0.04415 0.00681 168 2S -0.14393 -0.06852 0.17506 0.03414 0.00173 169 20 H 1S 0.07755 -0.02709 -0.01663 0.12864 0.04135 170 2S 0.10548 -0.02508 -0.16162 -0.00668 0.01882 171 21 C 1S -0.00112 0.00149 -0.01912 0.01299 -0.00751 172 2S -0.28227 -0.11500 0.29392 -0.03382 -0.18161 173 2PX -0.10859 0.05501 0.18818 -0.05940 -0.01891 174 2PY -0.01487 -0.06354 -0.02702 0.03830 -0.05959 175 2PZ -0.04202 -0.01809 0.10378 -0.02871 -0.00687 176 3S 0.41160 0.30430 0.33226 -0.27251 0.28549 177 3PX 0.47161 0.10369 -0.56374 -0.00762 0.14885 178 3PY 0.23127 0.07747 0.01905 -0.06371 0.08639 179 3PZ -0.19407 0.08421 0.35631 -0.03359 0.13987 180 4XX 0.00144 -0.11590 0.02503 0.07284 0.02114 181 4YY -0.04643 0.12588 0.08984 0.02649 0.04508 182 4ZZ 0.07373 -0.01253 -0.14602 -0.07047 -0.07487 183 4XY 0.10774 -0.04923 -0.11984 -0.09406 -0.00878 184 4XZ 0.13497 0.10931 -0.22327 0.11980 0.09066 185 4YZ -0.04277 0.09924 0.22181 -0.13227 -0.02435 186 22 H 1S -0.07775 -0.02721 0.01377 0.12870 0.04179 187 2S -0.10545 -0.02606 0.16134 -0.00393 0.01959 188 23 H 1S 0.07524 0.12455 -0.18213 0.04099 0.00615 189 2S 0.14416 -0.06699 -0.17610 0.03102 0.00116 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09882 2.11357 2.18126 2.18375 1 1 C 1S 0.02664 0.00180 0.00622 0.01273 -0.00495 2 2S 0.34099 0.26961 0.33558 0.21910 -0.22239 3 2PX -0.00525 -0.02686 -0.01682 -0.00035 -0.01296 4 2PY -0.08380 -0.04563 -0.14037 -0.00427 0.03790 5 2PZ -0.04575 -0.14330 -0.03961 -0.06444 0.03888 6 3S -0.87471 -0.87047 -0.15114 -0.61082 -0.05762 7 3PX 0.17109 0.03646 -0.03104 0.03819 -0.03023 8 3PY 0.02575 0.07523 0.18875 0.36979 -0.15519 9 3PZ 0.54392 0.35118 0.12257 0.18444 -0.16068 10 4XX 0.23735 0.08233 0.23631 0.01581 -0.00650 11 4YY -0.02826 0.10387 -0.29297 0.02055 0.03585 12 4ZZ -0.17686 -0.13721 0.10092 -0.02557 -0.01719 13 4XY -0.00493 -0.06107 -0.03367 -0.08727 -0.07862 14 4XZ -0.20629 -0.23066 0.11682 -0.01728 -0.08808 15 4YZ 0.11645 0.04023 0.09953 0.01733 -0.15256 16 2 C 1S -0.01134 -0.02592 0.00398 0.01002 -0.00942 17 2S -0.18505 -0.37022 -0.02326 0.03037 -0.20676 18 2PX 0.08753 -0.08576 0.05771 0.05999 -0.05107 19 2PY -0.02362 -0.05582 0.03360 0.01764 0.04163 20 2PZ 0.17764 0.06229 0.09858 0.07785 -0.07923 21 3S 0.92911 1.45023 -0.02779 -0.21373 0.36695 22 3PX -0.21392 0.33221 0.21449 -0.10109 0.12044 23 3PY -0.53104 -0.36822 0.22199 0.00341 -0.18879 24 3PZ 0.11563 -0.31019 -0.10863 -0.15690 0.08548 25 4XX 0.36030 0.22384 -0.07025 0.01414 -0.09708 26 4YY -0.18872 -0.14035 0.13500 -0.02340 0.01598 27 4ZZ -0.09847 -0.00938 -0.08649 0.01614 0.09531 28 4XY 0.17888 -0.11131 -0.08108 0.05986 -0.12904 29 4XZ 0.04783 -0.24331 0.06803 -0.04743 -0.00549 30 4YZ -0.06442 0.28393 0.07544 0.05047 0.06230 31 3 C 1S -0.01108 0.02618 0.00404 -0.00966 -0.00973 32 2S -0.18162 0.37403 -0.02250 -0.02317 -0.20557 33 2PX 0.08860 0.08506 0.05820 -0.05781 -0.05340 34 2PY 0.02319 -0.05574 -0.03405 0.01907 -0.04051 35 2PZ 0.17735 -0.06435 0.09829 -0.07429 -0.08245 36 3S 0.91455 -1.46563 -0.03206 0.20183 0.36829 37 3PX -0.21697 -0.33236 0.21273 0.09690 0.12518 38 3PY 0.52581 -0.37346 -0.22110 -0.00340 0.18416 39 3PZ 0.11684 0.31036 -0.10583 0.15342 0.09040 40 4XX 0.35790 -0.22644 -0.07145 -0.00993 -0.09821 41 4YY -0.18656 0.14199 0.13521 0.02278 0.01754 42 4ZZ -0.09882 0.00979 -0.08599 -0.02008 0.09443 43 4XY -0.17921 -0.11006 0.08028 0.05465 0.13175 44 4XZ 0.04986 0.24311 0.06948 0.04764 -0.00357 45 4YZ 0.06681 0.28352 -0.07344 0.05293 -0.06072 46 4 C 1S 0.02663 -0.00213 0.00625 -0.01248 -0.00550 47 2S 0.33852 -0.27481 0.33417 -0.20920 -0.23151 48 2PX -0.00501 0.02688 -0.01676 0.00088 -0.01294 49 2PY 0.08302 -0.04728 0.14005 -0.00234 -0.03799 50 2PZ -0.04474 0.14388 -0.03858 0.06283 0.04126 51 3S -0.86474 0.88203 -0.15090 0.61072 -0.02567 52 3PX 0.17034 -0.03786 -0.03033 -0.03725 -0.03375 53 3PY -0.02394 0.07584 -0.18938 0.36287 0.17163 54 3PZ 0.54050 -0.35784 0.12221 -0.17725 -0.17123 55 4XX 0.23685 -0.08597 0.23545 -0.01481 -0.00659 56 4YY -0.02935 -0.10183 -0.29389 -0.02270 0.03552 57 4ZZ -0.17555 0.13820 0.10225 0.02633 -0.01699 58 4XY 0.00469 -0.06089 0.03407 -0.09030 0.07460 59 4XZ -0.20352 0.23251 0.11799 0.02099 -0.08725 60 4YZ -0.11689 0.04180 -0.09865 0.01107 0.15316 61 5 H 1S 0.05775 0.15322 -0.10656 0.01758 0.17831 62 2S -0.12377 -0.05340 -0.00380 -0.06408 0.02925 63 6 H 1S 0.05596 -0.15375 -0.10739 -0.02484 0.17772 64 2S -0.12312 0.05468 -0.00381 0.06278 0.03257 65 7 C 1S 0.00589 0.02885 0.00787 -0.02929 0.02888 66 2S 0.01276 0.76533 -0.02081 -0.47364 0.63156 67 2PX -0.09184 -0.11802 0.03393 -0.15933 0.04394 68 2PY 0.00972 0.02231 0.03322 -0.02705 -0.21331 69 2PZ -0.02767 0.09477 -0.00235 -0.19645 0.08212 70 3S -0.26311 -2.89110 -0.17275 1.90891 -0.63201 71 3PX 0.25179 -0.02041 -0.14035 1.00095 -0.23704 72 3PY -0.14232 0.70247 -0.10005 -1.07003 0.42618 73 3PZ 0.13245 -1.03931 -0.05446 1.17770 -0.52185 74 4XX 0.00882 -0.16267 0.00773 0.05853 0.16347 75 4YY 0.01767 -0.00327 0.04620 0.00166 -0.24328 76 4ZZ -0.03157 0.03738 -0.02846 -0.09855 0.08272 77 4XY 0.06356 0.14583 0.05401 -0.18609 0.08052 78 4XZ 0.01825 0.17518 -0.13954 0.42273 -0.14005 79 4YZ 0.10688 -0.08405 -0.02012 0.15950 -0.10584 80 8 H 1S 0.16178 -0.02051 0.03469 0.15751 -0.05992 81 2S 0.11817 -0.14177 0.01657 0.49548 -0.21419 82 9 C 1S 0.00564 -0.02903 0.00767 0.02816 0.03002 83 2S 0.00554 -0.76562 -0.02579 0.44859 0.64943 84 2PX -0.09113 0.11893 0.03427 0.15721 0.05039 85 2PY -0.00963 0.02349 -0.03311 -0.03539 0.21206 86 2PZ -0.02869 -0.09441 -0.00321 0.19295 0.08978 87 3S -0.23535 2.89812 -0.15581 -1.88417 -0.70455 88 3PX 0.25384 0.01886 -0.13924 -0.99116 -0.27683 89 3PY 0.15002 0.69884 0.10456 -1.05232 -0.46747 90 3PZ 0.14350 1.03925 -0.04878 -1.15576 -0.56762 91 4XX 0.01042 0.16430 0.00889 -0.06577 0.16104 92 4YY 0.01743 0.00078 0.04618 0.00821 -0.24307 93 4ZZ -0.03187 -0.03633 -0.02912 0.09572 0.08665 94 4XY -0.06236 0.14682 -0.05290 -0.18287 -0.08748 95 4XZ 0.01717 -0.17508 -0.13900 -0.41665 -0.15759 96 4YZ -0.10759 -0.08396 0.01936 0.15533 0.11202 97 10 H 1S 0.16237 0.01925 0.03461 -0.15520 -0.06607 98 2S 0.12004 0.13969 0.01765 -0.48601 -0.23373 99 11 H 1S 0.11382 -0.05351 -0.14757 -0.02723 0.01423 100 2S 0.16007 0.08785 -0.08689 -0.03834 0.01400 101 12 H 1S 0.11524 0.05365 -0.14778 0.02645 0.01591 102 2S 0.15955 -0.08880 -0.08804 0.03753 0.01655 103 13 O 1S 0.00547 -0.00814 0.00311 0.02004 0.01611 104 2S -0.23262 -0.33014 -0.12576 -0.13728 -0.13353 105 2PX 0.02446 0.08238 -0.09788 0.11908 -0.04459 106 2PY 0.05003 0.03802 0.07311 0.09625 0.11997 107 2PZ 0.01651 -0.01079 -0.01567 0.13676 -0.04290 108 3S 0.33114 1.09812 0.17176 -0.59963 0.02501 109 3PX 0.00188 -0.46000 0.07897 0.11962 -0.23514 110 3PY -0.07878 -0.17699 -0.05990 0.03170 -0.03113 111 3PZ -0.03378 -0.04563 -0.07405 -0.14774 -0.00307 112 4XX 0.09888 -0.04815 0.09312 0.17666 0.19308 113 4YY -0.07707 -0.12022 -0.02491 -0.04072 -0.01897 114 4ZZ -0.07075 0.03056 -0.08779 -0.12769 -0.15353 115 4XY -0.06332 0.01793 -0.07984 -0.13668 0.01465 116 4XZ -0.02006 -0.05359 -0.03844 0.16619 -0.15087 117 4YZ 0.03428 -0.11063 0.03113 0.27144 0.04834 118 14 C 1S 0.01864 -0.00016 0.00406 0.00064 -0.03079 119 2S 0.03149 0.00078 -0.22076 0.00835 -0.43028 120 2PX 0.05176 -0.00088 0.08210 0.00018 -0.00012 121 2PY -0.00029 -0.03416 -0.00009 -0.05469 -0.00116 122 2PZ 0.01723 -0.00042 0.03869 -0.00007 0.00802 123 3S -0.51354 0.00441 0.03375 -0.02260 1.07710 124 3PX -0.07720 0.00239 -0.42115 0.01267 -0.65755 125 3PY 0.00043 0.09432 0.00028 -0.02358 -0.00032 126 3PZ 0.25655 -0.00306 0.06373 0.00882 -0.43034 127 4XX -0.00239 -0.00022 0.11619 -0.00719 0.36741 128 4YY 0.11649 -0.00121 0.18306 -0.00509 0.27665 129 4ZZ -0.11493 0.00142 -0.30128 0.01232 -0.64622 130 4XY -0.00003 0.02026 -0.00005 -0.21566 -0.00460 131 4XZ 0.14186 -0.00231 0.25572 -0.00348 0.20986 132 4YZ -0.00128 -0.23780 -0.00113 0.44904 0.00825 133 15 H 1S 0.22737 -0.00301 0.24588 -0.00034 0.05400 134 2S 0.11548 -0.00150 0.09599 0.00140 -0.06346 135 16 H 1S 0.04589 -0.00017 0.11315 -0.00596 0.31248 136 2S -0.04619 0.00050 -0.02948 0.00044 -0.02117 137 17 O 1S 0.00556 0.00818 0.00317 -0.02070 0.01527 138 2S -0.22925 0.33457 -0.12449 0.14111 -0.12711 139 2PX 0.02395 -0.08137 -0.09777 -0.11752 -0.04933 140 2PY -0.04962 0.03916 -0.07310 0.10051 -0.11557 141 2PZ 0.01686 0.01066 -0.01509 -0.13500 -0.04828 142 3S 0.31948 -1.10715 0.16618 0.60121 0.04788 143 3PX 0.00605 0.45871 0.08096 -0.10994 -0.23922 144 3PY 0.07677 -0.17948 0.05923 0.03149 0.03181 145 3PZ -0.03355 0.04747 -0.07437 0.14742 0.00276 146 4XX 0.09938 0.04643 0.09373 -0.18451 0.18605 147 4YY -0.07604 0.12150 -0.02431 0.04102 -0.01723 148 4ZZ -0.07088 -0.02876 -0.08842 0.13394 -0.14826 149 4XY 0.06348 0.01631 0.07980 -0.13585 -0.02003 150 4XZ -0.01927 0.05429 -0.03785 -0.15977 -0.15777 151 4YZ -0.03565 -0.10981 -0.03226 0.27347 -0.03798 152 18 C 1S 0.02160 0.01294 -0.00920 -0.01414 0.00356 153 2S -0.34186 0.04411 -0.06431 -0.29607 0.12029 154 2PX -0.08366 -0.04422 0.00261 -0.05968 0.01072 155 2PY 0.08862 0.04278 0.01215 0.01086 -0.03233 156 2PZ -0.11484 -0.02473 0.03433 -0.01137 0.00162 157 3S -0.23699 -0.72589 0.21982 0.72658 -0.15074 158 3PX 0.28021 -0.20120 -0.15679 0.30241 -0.01332 159 3PY -0.19361 0.09890 -0.03541 -0.25981 0.08554 160 3PZ -0.14675 -0.12930 0.42309 0.00917 -0.19036 161 4XX -0.08195 -0.03403 0.28291 0.01862 -0.23766 162 4YY 0.25231 -0.07742 -0.02916 -0.03428 -0.02284 163 4ZZ -0.09677 0.12783 -0.28081 0.04857 0.25495 164 4XY 0.27395 -0.19938 -0.16460 -0.08824 0.06465 165 4XZ 0.16577 -0.11283 0.19495 0.06093 -0.09679 166 4YZ -0.15351 0.08846 0.29436 0.08488 -0.05364 167 19 H 1S 0.31288 -0.06390 -0.25238 -0.03361 0.12783 168 2S 0.07964 0.07978 -0.08643 0.07568 0.01887 169 20 H 1S -0.03983 -0.01110 0.38498 -0.04392 -0.18827 170 2S -0.01014 0.01239 0.04916 -0.05414 -0.01583 171 21 C 1S 0.02138 -0.01312 -0.00926 0.01402 0.00404 172 2S -0.34355 -0.04167 -0.06428 0.29083 0.13172 173 2PX -0.08328 0.04501 0.00274 0.05915 0.01334 174 2PY -0.08857 0.04339 -0.01168 0.00958 0.03262 175 2PZ -0.11444 0.02544 0.03431 0.01118 0.00232 176 3S -0.22523 0.72902 0.22138 -0.72056 -0.17465 177 3PX 0.28183 0.20087 -0.15521 -0.30197 -0.02518 178 3PY 0.19677 0.09759 0.03574 -0.25609 -0.09470 179 3PZ -0.14525 0.12868 0.42445 -0.00043 -0.19017 180 4XX -0.08141 0.03330 0.28354 -0.00869 -0.23886 181 4YY 0.25326 0.07587 -0.02925 0.03556 -0.02126 182 4ZZ -0.09832 -0.12615 -0.28154 -0.05946 0.25328 183 4XY -0.27536 -0.19787 0.16312 -0.08561 -0.06749 184 4XZ 0.16740 0.11121 0.19497 -0.05641 -0.09895 185 4YZ 0.15375 0.08854 -0.29383 0.08198 0.05705 186 22 H 1S -0.03989 0.00945 0.38532 0.05230 -0.18678 187 2S -0.01012 -0.01259 0.04959 0.05479 -0.01390 188 23 H 1S 0.31314 0.06296 -0.25181 0.02832 0.12865 189 2S 0.07873 -0.08010 -0.08689 -0.07652 0.01590 151 152 153 154 155 V V V V V Eigenvalues -- 2.23783 2.26189 2.27820 2.27961 2.31628 1 1 C 1S 0.00646 -0.00845 -0.00393 -0.02788 -0.00788 2 2S 0.14757 -0.38939 0.05422 -0.38748 -0.16158 3 2PX 0.02363 0.01816 -0.03701 0.07353 0.01273 4 2PY -0.03866 0.09398 -0.00166 -0.07225 -0.00531 5 2PZ 0.03564 0.09648 -0.04446 0.05665 -0.06055 6 3S -1.49981 0.42548 0.02653 2.98794 1.41794 7 3PX 0.45485 0.09663 -0.01359 -0.60627 0.09623 8 3PY 0.53595 -0.04377 0.08226 -1.03405 -0.66647 9 3PZ 0.43644 -0.26533 0.06678 -1.62137 -0.77891 10 4XX -0.25730 -0.27206 0.05817 -0.14946 -0.08133 11 4YY -0.02088 0.19191 -0.02030 0.07088 0.03704 12 4ZZ 0.20452 0.09398 -0.05083 0.11045 0.12889 13 4XY -0.19428 0.04962 -0.05722 -0.39520 -0.33688 14 4XZ -0.20469 -0.14880 0.11327 0.06800 -0.35748 15 4YZ 0.02528 -0.02085 -0.03464 0.03742 0.18201 16 2 C 1S -0.00549 0.00526 0.00927 0.03406 0.00911 17 2S -0.41033 0.13806 -0.07943 0.39011 0.43250 18 2PX 0.01154 -0.03083 0.00411 0.00375 0.00151 19 2PY 0.10839 0.00047 0.03950 -0.01173 -0.07792 20 2PZ 0.01853 -0.06469 -0.00110 -0.10903 -0.08129 21 3S 1.17737 -0.46177 -0.05692 -2.70809 -1.25921 22 3PX -0.48210 -0.32955 0.08857 0.41666 -0.13429 23 3PY -0.98265 -0.22763 -0.03013 1.54061 0.75014 24 3PZ 0.20259 0.05044 -0.01177 -0.05394 0.20813 25 4XX 0.17370 0.21938 0.03900 -0.35964 -0.08203 26 4YY -0.23223 -0.31137 0.10478 0.07263 0.01510 27 4ZZ 0.10898 0.07217 -0.10359 0.20638 -0.01165 28 4XY 0.24473 0.18445 -0.12442 -0.10379 0.24190 29 4XZ -0.04118 -0.04965 0.06694 0.00076 -0.11228 30 4YZ -0.18035 -0.17562 0.04692 0.05651 0.06927 31 3 C 1S 0.00558 0.00547 0.00997 -0.03394 -0.00914 32 2S 0.41162 0.13962 -0.07080 -0.39149 -0.43298 33 2PX -0.01146 -0.03060 0.00425 -0.00367 -0.00153 34 2PY 0.10832 -0.00068 -0.03893 -0.01219 -0.07780 35 2PZ -0.01844 -0.06487 -0.00301 0.10881 0.08123 36 3S -1.18113 -0.47413 -0.11060 2.70759 1.26024 37 3PX 0.48251 -0.32814 0.09703 -0.41790 0.13403 38 3PY -0.98369 0.22170 -0.00110 1.54279 0.74931 39 3PZ -0.20197 0.05049 -0.01308 0.05277 -0.20956 40 4XX -0.17434 0.21884 0.03214 0.36259 0.08180 41 4YY 0.23216 -0.31152 0.10661 -0.07243 -0.01420 42 4ZZ -0.10848 0.07263 -0.10005 -0.20879 0.01101 43 4XY 0.24358 -0.18329 0.12645 -0.10141 0.24269 44 4XZ 0.04046 -0.05002 0.06652 0.00117 0.11243 45 4YZ -0.18060 0.17626 -0.04866 0.05694 0.06934 46 4 C 1S -0.00647 -0.00852 -0.00443 0.02779 0.00786 47 2S -0.14656 -0.39065 0.04755 0.38623 0.16109 48 2PX -0.02347 0.01858 -0.03574 -0.07405 -0.01285 49 2PY -0.03835 -0.09379 0.00281 -0.07297 -0.00559 50 2PZ -0.03581 0.09680 -0.04388 -0.05668 0.06057 51 3S 1.50093 0.43498 0.08375 -2.98614 -1.41726 52 3PX -0.45507 0.09454 -0.02512 0.60714 -0.09597 53 3PY 0.53401 0.04608 -0.06242 -1.03261 -0.66540 54 3PZ -0.43706 -0.27118 0.03653 1.62281 0.77905 55 4XX 0.25720 -0.27253 0.05569 0.15038 0.08204 56 4YY 0.01983 0.19172 -0.01872 -0.07022 -0.03693 57 4ZZ -0.20341 0.09463 -0.04918 -0.11229 -0.12969 58 4XY -0.19447 -0.04843 0.06469 -0.39371 -0.33599 59 4XZ 0.20465 -0.14838 0.11429 -0.06558 0.35816 60 4YZ 0.02474 0.02040 0.03379 0.03805 0.18251 61 5 H 1S 0.02334 -0.00374 -0.00641 0.13779 0.13568 62 2S -0.16826 0.03311 -0.05447 0.46537 0.18546 63 6 H 1S -0.02421 -0.00332 -0.00382 -0.13768 -0.13547 64 2S 0.16826 0.03457 -0.04576 -0.46623 -0.18530 65 7 C 1S -0.01499 0.00367 0.01792 -0.01582 -0.00400 66 2S -0.27239 0.32136 0.13591 -0.31115 0.15415 67 2PX -0.02214 0.03461 -0.07108 -0.03398 0.05153 68 2PY -0.03708 -0.14712 -0.10667 -0.01202 -0.00864 69 2PZ -0.05506 0.06952 -0.01710 -0.03517 0.07472 70 3S 0.87209 -0.07424 -0.35054 1.37529 -0.27175 71 3PX 0.17295 -0.29520 -0.21283 0.07602 -0.39904 72 3PY -0.18068 0.40865 0.11948 -0.43172 0.34129 73 3PZ 0.28478 -0.24048 -0.05661 0.47029 -0.22046 74 4XX 0.07191 0.00472 -0.28199 0.07612 -0.09111 75 4YY 0.03129 -0.19718 -0.10272 0.01143 0.01290 76 4ZZ -0.09182 0.16833 0.42957 -0.04767 0.04910 77 4XY 0.17030 -0.08380 -0.14016 0.15240 -0.14713 78 4XZ 0.19347 -0.05529 -0.02382 -0.02659 -0.22296 79 4YZ -0.09580 -0.03668 0.00960 -0.13050 0.07101 80 8 H 1S -0.04518 -0.13406 -0.09930 -0.01235 -0.03296 81 2S 0.06085 -0.12966 0.02248 0.07264 -0.17657 82 9 C 1S 0.01489 0.00351 0.01759 0.01619 0.00407 83 2S 0.27072 0.31916 0.12970 0.31527 -0.15395 84 2PX 0.02227 0.03426 -0.07179 0.03280 -0.05174 85 2PY -0.03760 0.14728 0.10682 -0.00947 -0.00852 86 2PZ 0.05498 0.06908 -0.01798 0.03505 -0.07490 87 3S -0.86966 -0.06382 -0.32291 -1.38256 0.27029 88 3PX -0.17268 -0.29341 -0.21061 -0.08068 0.39899 89 3PY -0.17986 -0.40522 -0.11017 -0.43584 0.34143 90 3PZ -0.28301 -0.23650 -0.04684 -0.47223 0.21961 91 4XX -0.07193 0.00494 -0.28045 -0.08125 0.09099 92 4YY -0.03108 -0.19706 -0.10265 -0.01410 -0.01259 93 4ZZ 0.09169 0.16805 0.42864 0.05610 -0.04924 94 4XY 0.17027 0.08289 0.13819 0.15510 -0.14701 95 4XZ -0.19336 -0.05456 -0.02393 0.02617 0.22274 96 4YZ -0.09600 0.03746 -0.00736 -0.13029 0.07115 97 10 H 1S 0.04533 -0.13421 -0.09945 0.00984 0.03298 98 2S -0.06031 -0.12871 0.02429 -0.07255 0.17647 99 11 H 1S -0.20468 0.25659 -0.03293 0.10173 0.07070 100 2S -0.22789 0.13013 0.00592 0.32864 0.13272 101 12 H 1S 0.20462 0.25642 -0.03062 -0.10088 -0.07113 102 2S 0.22793 0.13128 0.01255 -0.32786 -0.13313 103 13 O 1S 0.01238 0.00441 -0.00627 0.00399 -0.01625 104 2S -0.03698 -0.00587 -0.18428 0.11696 0.13098 105 2PX 0.06427 -0.03392 -0.06734 -0.03240 -0.09285 106 2PY 0.05307 0.03862 0.05751 0.02451 -0.06825 107 2PZ 0.02219 -0.04181 -0.02283 0.01141 -0.02140 108 3S -0.28181 -0.04379 0.44175 -0.47087 0.11663 109 3PX 0.01160 -0.09562 -0.00276 0.18715 0.12809 110 3PY -0.01939 -0.01320 -0.15711 0.02952 0.01845 111 3PZ 0.11919 0.05742 -0.09028 0.06368 -0.08320 112 4XX -0.02320 -0.11868 -0.39467 -0.05068 -0.02094 113 4YY 0.06204 -0.00272 -0.03094 0.08201 -0.00975 114 4ZZ -0.02265 0.12653 0.36610 -0.01034 0.00311 115 4XY 0.08474 0.00341 -0.07848 0.07019 -0.08441 116 4XZ 0.15866 0.00892 0.30190 0.16589 -0.12794 117 4YZ -0.12170 -0.04278 -0.14680 -0.05395 0.12216 118 14 C 1S 0.00001 -0.02076 0.00191 -0.00004 0.00001 119 2S 0.00038 -0.16629 -0.25792 -0.00291 -0.00033 120 2PX -0.00005 -0.04619 0.09847 0.00086 0.00019 121 2PY -0.01201 0.00004 0.00006 0.00287 0.00337 122 2PZ -0.00007 0.00938 0.03886 0.00031 0.00008 123 3S -0.00041 0.59079 0.04462 0.00211 -0.00021 124 3PX 0.00054 -0.13827 -0.11266 -0.00169 -0.00026 125 3PY 0.02060 0.00006 0.00029 -0.01961 -0.07512 126 3PZ 0.00036 -0.51465 -0.29702 -0.00336 0.00031 127 4XX -0.00026 0.09841 -0.16310 -0.00114 -0.00019 128 4YY -0.00029 0.13486 0.16115 0.00181 0.00003 129 4ZZ 0.00052 -0.25355 0.02438 -0.00043 0.00027 130 4XY 0.06895 -0.00018 -0.00024 0.02989 -0.01260 131 4XZ -0.00038 0.12459 0.41513 0.00388 0.00027 132 4YZ -0.30618 0.00051 0.00105 -0.18063 0.26783 133 15 H 1S -0.00026 -0.03483 0.21438 0.00182 0.00028 134 2S 0.00005 -0.19405 -0.13988 -0.00144 0.00015 135 16 H 1S -0.00023 0.17708 -0.00101 0.00033 -0.00026 136 2S -0.00010 0.09376 0.15823 0.00139 0.00004 137 17 O 1S -0.01239 0.00449 -0.00620 -0.00408 0.01620 138 2S 0.03789 -0.00552 -0.18205 -0.12032 -0.13138 139 2PX -0.06427 -0.03370 -0.06784 0.03107 0.09278 140 2PY 0.05329 -0.03881 -0.05786 0.02320 -0.06829 141 2PZ -0.02205 -0.04163 -0.02243 -0.01199 0.02140 142 3S 0.27987 -0.04710 0.43256 0.47833 -0.11499 143 3PX -0.01083 -0.09469 0.00083 -0.18783 -0.12823 144 3PY -0.01989 0.01292 0.15630 0.03240 0.01903 145 3PZ -0.11912 0.05802 -0.08957 -0.06514 0.08279 146 4XX 0.02282 -0.11885 -0.39501 0.04334 0.02105 147 4YY -0.06185 -0.00229 -0.02961 -0.08256 0.00980 148 4ZZ 0.02295 0.12657 0.36555 0.01710 -0.00353 149 4XY 0.08475 -0.00371 0.07760 0.07151 -0.08452 150 4XZ -0.15845 0.01000 0.30508 -0.16064 0.12831 151 4YZ -0.12172 0.04308 0.14743 -0.05149 0.12233 152 18 C 1S 0.02869 0.01055 -0.00084 -0.03964 0.00487 153 2S 0.20199 0.03245 -0.03330 -0.26147 -0.17670 154 2PX -0.04021 -0.03775 0.00576 0.06878 0.02009 155 2PY -0.01773 -0.02661 0.00403 -0.02170 0.08014 156 2PZ -0.05562 0.02794 -0.00842 0.06278 0.00301 157 3S -1.56276 -0.13713 0.07227 2.23709 0.71290 158 3PX 0.03495 -0.09502 0.06949 0.37557 0.17356 159 3PY 0.42445 0.04060 0.02748 -0.42831 0.10843 160 3PZ -0.23582 -0.12735 0.00635 0.52995 -0.13394 161 4XX 0.11383 0.39918 -0.11228 -0.26720 0.01939 162 4YY -0.04746 0.01855 -0.00834 0.08584 -0.17165 163 4ZZ -0.08201 -0.38806 0.13264 0.18343 0.23258 164 4XY 0.19792 -0.12482 0.07862 -0.24072 0.15636 165 4XZ 0.18589 -0.08556 0.06105 0.08957 -0.19412 166 4YZ -0.20703 0.02971 -0.03044 0.28702 -0.10436 167 19 H 1S 0.21074 -0.23725 0.09693 -0.07589 -0.00322 168 2S 0.02519 0.05143 0.00462 -0.05032 -0.07169 169 20 H 1S 0.06492 0.21004 -0.07457 -0.05496 -0.27893 170 2S 0.03937 -0.12952 -0.01686 -0.00667 -0.07735 171 21 C 1S -0.02875 0.01034 -0.00166 0.03969 -0.00488 172 2S -0.20253 0.03134 -0.03896 0.26136 0.17724 173 2PX 0.04027 -0.03748 0.00719 -0.06902 -0.02005 174 2PY -0.01789 0.02687 -0.00372 -0.02139 0.08024 175 2PZ 0.05599 0.02821 -0.00721 -0.06302 -0.00315 176 3S 1.56461 -0.12736 0.11856 -2.23749 -0.71356 177 3PX -0.03486 -0.09219 0.07666 -0.37492 -0.17362 178 3PY 0.42488 -0.03887 -0.01827 -0.42986 0.10866 179 3PZ 0.23636 -0.12389 0.01705 -0.53016 0.13358 180 4XX -0.11265 0.39822 -0.11727 0.26700 -0.01980 181 4YY 0.04716 0.01903 -0.00671 -0.08581 0.17111 182 4ZZ 0.08110 -0.38768 0.13611 -0.18290 -0.23178 183 4XY 0.19820 0.12591 -0.07414 -0.24172 0.15636 184 4XZ -0.18532 -0.08519 0.06281 -0.08932 0.19348 185 4YZ -0.20818 -0.03166 0.02571 0.28813 -0.10470 186 22 H 1S -0.06339 0.21027 -0.07607 0.05389 0.27828 187 2S -0.03970 -0.12921 -0.01681 0.00600 0.07756 188 23 H 1S -0.21196 -0.23737 0.09522 0.07694 0.00361 189 2S -0.02525 0.05159 0.00339 0.05082 0.07170 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44860 2.45989 1 1 C 1S -0.01386 0.00047 -0.02121 0.02177 0.01321 2 2S -0.19087 0.19522 -0.13196 0.14393 0.00414 3 2PX -0.07020 -0.00148 0.01421 -0.00986 0.00449 4 2PY 0.14377 0.04802 -0.14084 0.00525 0.02410 5 2PZ 0.01761 -0.09998 0.10338 -0.01335 0.03340 6 3S 0.37683 -0.42337 0.31441 -0.75747 -0.57098 7 3PX -0.16557 -0.00423 -0.11263 0.10111 0.02925 8 3PY -0.07720 -0.10463 -0.32807 -0.11378 -0.19316 9 3PZ -0.14620 0.45795 -0.21086 0.39362 0.18601 10 4XX -0.03225 0.06892 -0.25920 0.16018 0.10668 11 4YY 0.23264 0.08437 0.17424 0.11121 0.09022 12 4ZZ -0.25325 -0.11786 0.06580 -0.27142 -0.18689 13 4XY -0.18963 -0.00262 0.39752 -0.04956 -0.07032 14 4XZ 0.35909 0.21553 -0.13268 -0.15111 -0.12126 15 4YZ -0.02096 0.24330 -0.27202 -0.06961 -0.05114 16 2 C 1S 0.00681 -0.00114 -0.04132 -0.04621 -0.04070 17 2S 0.03881 -0.08528 -0.23439 -0.11041 -0.13425 18 2PX 0.00211 0.03664 -0.17534 -0.06172 -0.05372 19 2PY -0.02348 -0.01553 0.00069 -0.06443 -0.04962 20 2PZ -0.04326 0.06776 -0.20425 -0.03163 -0.03709 21 3S -0.34090 0.97650 1.35201 1.44177 1.19962 22 3PX 0.18277 -0.13960 -0.40448 -0.23099 -0.07859 23 3PY 0.19909 -0.25283 -0.54514 -0.39735 -0.30885 24 3PZ -0.08024 -0.16972 -0.13643 0.04409 0.04181 25 4XX 0.38396 -0.01929 -0.23051 -0.20348 -0.10563 26 4YY -0.01059 0.27815 -0.03613 0.38122 0.18560 27 4ZZ -0.37451 -0.17868 0.22038 -0.20041 -0.10071 28 4XY -0.31033 0.12045 0.19696 0.27615 0.14353 29 4XZ 0.27688 0.12373 0.06678 0.25962 0.20461 30 4YZ -0.12051 0.24537 0.02922 -0.03968 -0.02778 31 3 C 1S 0.00701 0.00117 0.04140 -0.04644 -0.04091 32 2S 0.04140 0.08511 0.23405 -0.11675 -0.13739 33 2PX 0.00256 -0.03646 0.17545 -0.06184 -0.05392 34 2PY 0.02384 -0.01567 0.00075 0.06306 0.04886 35 2PZ -0.04301 -0.06760 0.20421 -0.03150 -0.03693 36 3S -0.35128 -0.97657 -1.35319 1.45686 1.20661 37 3PX 0.18514 0.14031 0.40531 -0.23106 -0.07843 38 3PY -0.20576 -0.25204 -0.54494 0.40615 0.31261 39 3PZ -0.08000 0.16998 0.13623 0.04502 0.04061 40 4XX 0.38291 0.02041 0.22932 -0.20305 -0.10570 41 4YY -0.00862 -0.27796 0.03632 0.38111 0.18542 42 4ZZ -0.37548 0.17751 -0.21928 -0.19959 -0.10020 43 4XY 0.31151 0.12146 0.19714 -0.27581 -0.14407 44 4XZ 0.27605 -0.12360 -0.06831 0.26030 0.20482 45 4YZ 0.11929 0.24600 0.02799 0.03956 0.02814 46 4 C 1S -0.01389 -0.00046 0.02119 0.02168 0.01322 47 2S -0.19105 -0.19472 0.13275 0.14165 0.00201 48 2PX -0.06997 0.00125 -0.01400 -0.00980 0.00471 49 2PY -0.14415 0.04817 -0.14054 -0.00502 -0.02418 50 2PZ 0.01707 0.09986 -0.10359 -0.01231 0.03418 51 3S 0.38531 0.42306 -0.31375 -0.76038 -0.57056 52 3PX -0.16706 0.00434 0.11324 0.10285 0.02956 53 3PY 0.08044 -0.10559 -0.32872 0.11568 0.19390 54 3PZ -0.14955 -0.45706 0.21107 0.39605 0.18469 55 4XX -0.03183 -0.06878 0.25827 0.15952 0.10650 56 4YY 0.23318 -0.08385 -0.17496 0.11167 0.09003 57 4ZZ -0.25371 0.11705 -0.06407 -0.27103 -0.18607 58 4XY 0.19159 -0.00252 0.39768 0.05019 0.07111 59 4XZ 0.35936 -0.21498 0.13224 -0.15041 -0.12186 60 4YZ 0.01934 0.24312 -0.27166 0.06862 0.05023 61 5 H 1S -0.00747 -0.15599 0.08252 0.16596 0.16407 62 2S 0.03310 0.02824 0.13015 -0.09776 -0.01918 63 6 H 1S -0.00747 0.15569 -0.08287 0.16529 0.16415 64 2S 0.03425 -0.02854 -0.13027 -0.09807 -0.01888 65 7 C 1S 0.00094 -0.00845 0.00472 0.00012 0.01214 66 2S 0.03966 -0.36738 -0.19132 -0.20533 0.12720 67 2PX -0.01668 -0.01830 -0.02788 0.02947 0.03546 68 2PY 0.00409 -0.02371 -0.00941 0.04356 -0.06293 69 2PZ -0.00473 -0.07997 -0.06929 -0.02516 0.00122 70 3S -0.06042 1.19251 0.22200 0.18131 -0.28765 71 3PX 0.05278 0.19494 0.02686 -0.07107 -0.09034 72 3PY -0.00529 -0.59599 -0.14985 -0.02294 0.03912 73 3PZ -0.04725 0.36023 0.08326 0.10790 -0.26325 74 4XX 0.03403 0.12221 0.08449 -0.14921 0.21438 75 4YY 0.02129 0.01847 -0.00067 0.06711 -0.04119 76 4ZZ -0.07677 -0.06577 -0.03486 0.15152 -0.17520 77 4XY 0.03633 0.06420 0.01421 -0.02655 0.02851 78 4XZ -0.00092 0.09728 0.02499 0.08324 -0.13306 79 4YZ -0.02104 0.01506 0.01856 0.00616 -0.03298 80 8 H 1S 0.00807 0.04338 0.02870 -0.08257 0.05761 81 2S -0.01546 0.13944 0.05041 0.05112 -0.09693 82 9 C 1S 0.00090 0.00843 -0.00473 0.00035 0.01217 83 2S 0.03926 0.36719 0.19114 -0.20110 0.13117 84 2PX -0.01670 0.01827 0.02792 0.03002 0.03632 85 2PY -0.00401 -0.02393 -0.00955 -0.04407 0.06332 86 2PZ -0.00459 0.07999 0.06931 -0.02424 0.00211 87 3S -0.05791 -1.19240 -0.22193 0.16319 -0.29443 88 3PX 0.05212 -0.19442 -0.02663 -0.07392 -0.08921 89 3PY 0.00539 -0.59559 -0.14940 0.01576 -0.04008 90 3PZ -0.04698 -0.35939 -0.08301 0.09961 -0.26769 91 4XX 0.03390 -0.12240 -0.08447 -0.14967 0.21474 92 4YY 0.02146 -0.01831 0.00082 0.06668 -0.04055 93 4ZZ -0.07668 0.06581 0.03474 0.15169 -0.17700 94 4XY -0.03667 0.06397 0.01404 0.02642 -0.02639 95 4XZ -0.00147 -0.09689 -0.02482 0.08354 -0.13321 96 4YZ 0.02134 0.01505 0.01865 -0.00550 0.03125 97 10 H 1S 0.00791 -0.04330 -0.02865 -0.08346 0.05842 98 2S -0.01600 -0.13911 -0.05027 0.04880 -0.09770 99 11 H 1S 0.03918 0.18878 0.01154 -0.30282 -0.18055 100 2S -0.08711 -0.06071 -0.08229 0.13159 0.07536 101 12 H 1S 0.04026 -0.18835 -0.01140 -0.30314 -0.18035 102 2S -0.08578 0.06077 0.08218 0.12970 0.07445 103 13 O 1S -0.00186 0.00997 0.00039 -0.00026 -0.00137 104 2S 0.00604 -0.05957 -0.09261 -0.04560 -0.07423 105 2PX -0.00120 0.06189 0.03364 -0.03624 0.04363 106 2PY 0.00535 0.02889 0.01154 0.01820 -0.00026 107 2PZ 0.00471 0.01786 0.01650 0.01281 -0.04412 108 3S 0.01069 -0.20639 0.11718 0.07591 0.24064 109 3PX -0.01113 -0.02367 -0.06048 0.19633 -0.30161 110 3PY -0.00909 0.02858 -0.04070 -0.07125 -0.04121 111 3PZ -0.01476 0.07305 -0.01739 -0.08123 0.13190 112 4XX 0.08104 -0.01586 0.01842 -0.08895 0.09011 113 4YY -0.00852 0.03684 0.02048 -0.00500 0.05436 114 4ZZ -0.08892 0.00539 -0.04703 0.09342 -0.14419 115 4XY 0.02139 0.07582 0.02418 -0.19257 0.25675 116 4XZ -0.04373 0.15691 0.10817 0.00773 0.00297 117 4YZ 0.06604 -0.12417 -0.02272 0.22319 -0.34889 118 14 C 1S -0.00062 0.00001 -0.00001 0.01083 -0.00766 119 2S 0.01182 0.00014 0.00010 -0.07482 -0.05410 120 2PX -0.00220 0.00000 -0.00005 0.07598 -0.00544 121 2PY -0.00003 -0.00349 -0.03749 -0.00009 -0.00016 122 2PZ -0.00922 -0.00006 -0.00003 0.01258 0.00979 123 3S -0.01672 -0.00017 0.00013 -0.27364 0.26628 124 3PX -0.04754 0.00007 0.00001 -0.04689 0.01667 125 3PY 0.00012 0.00974 -0.00781 -0.00031 -0.00015 126 3PZ 0.09350 0.00037 0.00016 0.08559 -0.16222 127 4XX 0.06692 0.00010 -0.00010 0.29387 -0.46662 128 4YY -0.00049 -0.00008 -0.00003 -0.02648 0.07560 129 4ZZ -0.05756 -0.00005 0.00010 -0.24246 0.40605 130 4XY -0.00009 0.08096 0.05167 0.00055 -0.00002 131 4XZ -0.08182 -0.00027 0.00008 -0.31864 0.50156 132 4YZ 0.00019 -0.23652 -0.05634 -0.00064 0.00016 133 15 H 1S -0.02862 -0.00013 0.00005 -0.16035 0.26496 134 2S 0.06635 0.00015 -0.00001 0.15927 -0.19503 135 16 H 1S 0.02419 0.00004 -0.00011 0.21040 -0.31989 136 2S -0.04649 -0.00019 -0.00007 -0.07610 0.17225 137 17 O 1S -0.00189 -0.00996 -0.00039 -0.00032 -0.00141 138 2S 0.00653 0.05968 0.09286 -0.04588 -0.07318 139 2PX -0.00148 -0.06183 -0.03362 -0.03652 0.04342 140 2PY -0.00535 0.02893 0.01158 -0.01811 0.00073 141 2PZ 0.00462 -0.01773 -0.01641 0.01277 -0.04440 142 3S 0.01002 0.20585 -0.11781 0.08062 0.24066 143 3PX -0.01046 0.02388 0.06055 0.19476 -0.30208 144 3PY 0.00920 0.02834 -0.04098 0.07158 0.03998 145 3PZ -0.01453 -0.07316 0.01732 -0.08196 0.13261 146 4XX 0.08063 0.01580 -0.01838 -0.08835 0.09070 147 4YY -0.00832 -0.03686 -0.02053 -0.00575 0.05386 148 4ZZ -0.08879 -0.00530 0.04707 0.09322 -0.14434 149 4XY -0.02165 0.07602 0.02407 0.19288 -0.25638 150 4XZ -0.04358 -0.15704 -0.10818 0.00614 0.00156 151 4YZ -0.06599 -0.12448 -0.02257 -0.22361 0.35004 152 18 C 1S -0.00980 0.04395 0.06534 0.02757 0.01959 153 2S 0.11145 0.18015 0.40566 0.12343 0.14266 154 2PX 0.00146 -0.00910 -0.05070 -0.04261 -0.03754 155 2PY -0.06530 0.06956 0.10565 -0.02612 -0.04195 156 2PZ 0.01184 -0.04658 -0.02779 -0.07763 -0.05027 157 3S 0.08320 -1.42276 -2.42084 -0.74084 -0.58672 158 3PX 0.12365 -0.47653 -0.45714 -0.37507 -0.28525 159 3PY 0.04267 0.52407 0.55056 -0.09077 -0.04177 160 3PZ -0.02921 -0.39754 -0.84811 -0.25791 -0.22560 161 4XX 0.18809 0.02679 -0.01782 0.04579 0.05029 162 4YY -0.19330 -0.18630 -0.25481 0.11297 0.04791 163 4ZZ -0.04006 0.19220 0.30071 -0.14158 -0.10735 164 4XY -0.00177 0.41665 -0.17638 -0.07223 -0.07409 165 4XZ 0.02187 -0.23423 -0.40850 -0.33679 -0.26508 166 4YZ -0.13248 0.15116 -0.11050 -0.03697 -0.03509 167 19 H 1S -0.03994 0.10079 0.04605 -0.08742 -0.07725 168 2S 0.09440 -0.14564 0.05667 -0.04116 -0.01129 169 20 H 1S -0.05958 -0.05083 -0.15293 0.04254 0.02596 170 2S -0.01989 -0.04191 -0.03880 0.00956 0.00241 171 21 C 1S -0.00998 -0.04396 -0.06538 0.02773 0.01971 172 2S 0.10989 -0.18056 -0.40592 0.12573 0.14345 173 2PX 0.00176 0.00909 0.05078 -0.04298 -0.03797 174 2PY 0.06541 0.06963 0.10559 0.02632 0.04181 175 2PZ 0.01197 0.04636 0.02771 -0.07785 -0.05033 176 3S 0.09418 1.42328 2.42162 -0.75366 -0.59333 177 3PX 0.12542 0.47732 0.45764 -0.37649 -0.28705 178 3PY -0.04085 0.52487 0.55197 0.08682 0.03996 179 3PZ -0.02701 0.39651 0.84749 -0.26015 -0.22574 180 4XX 0.18689 -0.02661 0.01770 0.04373 0.05147 181 4YY -0.19254 0.18675 0.25450 0.11374 0.04783 182 4ZZ -0.03953 -0.19275 -0.30032 -0.14080 -0.10848 183 4XY 0.00184 0.41657 -0.17605 0.07050 0.07462 184 4XZ 0.02190 0.23390 0.40907 -0.33629 -0.26539 185 4YZ 0.13127 0.15092 -0.11176 0.03524 0.03268 186 22 H 1S -0.06008 0.05047 0.15299 0.04326 0.02792 187 2S -0.02006 0.04195 0.03881 0.00944 0.00207 188 23 H 1S -0.03997 -0.10036 -0.04573 -0.08561 -0.07831 189 2S 0.09396 0.14578 -0.05684 -0.04087 -0.01057 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48234 2.51089 2.55044 2.59078 1 1 C 1S 0.00589 -0.01132 -0.03351 0.00076 0.00614 2 2S 0.26038 -0.07301 -0.50503 -0.00706 -0.26854 3 2PX -0.02314 -0.02234 0.01183 0.00400 -0.01088 4 2PY 0.00790 -0.03018 -0.09929 0.01666 -0.04627 5 2PZ -0.08638 0.00366 0.19661 -0.02267 0.13494 6 3S -0.18314 0.25133 -0.15754 0.34835 0.00010 7 3PX -0.04578 0.14537 0.34520 -0.04151 0.09587 8 3PY -0.07647 0.15912 -0.42968 0.09057 -0.02895 9 3PZ 0.23384 -0.03423 0.35243 -0.25932 0.00298 10 4XX 0.09174 -0.09132 -0.25575 0.02124 0.06744 11 4YY 0.00057 0.04009 0.15272 -0.02355 0.00999 12 4ZZ -0.15054 0.04529 0.15413 0.01767 0.00437 13 4XY 0.06432 0.00821 -0.02048 0.01087 0.00545 14 4XZ 0.02419 0.05564 0.14222 -0.05773 -0.03986 15 4YZ -0.08447 -0.01253 0.04075 0.05330 0.09447 16 2 C 1S 0.02529 0.01466 -0.05090 0.00065 -0.01782 17 2S 0.37473 0.05242 -1.36028 0.30838 -0.07600 18 2PX 0.05388 -0.00865 -0.04915 -0.04023 -0.01664 19 2PY -0.08949 0.03675 0.26515 -0.08155 -0.01875 20 2PZ -0.00624 -0.03263 -0.05710 -0.01856 0.04311 21 3S -0.92830 -0.28907 3.36466 -0.33347 0.42242 22 3PX 0.05886 -0.22976 -0.14484 -0.10544 0.00005 23 3PY 0.57420 -0.21222 -1.97398 0.27929 -0.25831 24 3PZ 0.38397 -0.01480 0.07981 -0.27465 -0.01276 25 4XX 0.05175 -0.00686 0.02722 -0.05674 -0.01805 26 4YY -0.01586 0.01940 0.02989 0.02582 -0.16669 27 4ZZ -0.06286 -0.00033 0.22434 -0.06612 0.19170 28 4XY -0.15060 0.02467 -0.04453 0.11437 -0.04478 29 4XZ -0.03792 0.03432 0.07177 0.01817 0.11930 30 4YZ 0.02561 0.00003 0.02024 0.01548 -0.05917 31 3 C 1S -0.02512 -0.01458 0.05069 -0.00056 -0.01791 32 2S -0.37469 -0.05149 1.35992 -0.30791 -0.07883 33 2PX -0.05351 0.00890 0.04841 0.04034 -0.01671 34 2PY -0.08981 0.03677 0.26555 -0.08175 0.01811 35 2PZ 0.00649 0.03277 0.05673 0.01831 0.04294 36 3S 0.92412 0.28544 -3.35773 0.33019 0.42907 37 3PX -0.05916 0.22976 0.14414 0.10542 -0.00067 38 3PY 0.57228 -0.21284 -1.97142 0.27926 0.26301 39 3PZ -0.38553 0.01478 -0.07867 0.27461 -0.01273 40 4XX -0.05069 0.00711 -0.02846 0.05665 -0.01809 41 4YY 0.01491 -0.02014 -0.02770 -0.02521 -0.16634 42 4ZZ 0.06301 0.00066 -0.22532 0.06556 0.19202 43 4XY -0.14987 0.02488 -0.04620 0.11430 0.04514 44 4XZ 0.03745 -0.03486 -0.07003 -0.01907 0.11953 45 4YZ 0.02550 0.00020 0.01981 0.01524 0.05981 46 4 C 1S -0.00595 0.01129 0.03361 -0.00081 0.00612 47 2S -0.26022 0.07276 0.50581 0.00722 -0.27007 48 2PX 0.02305 0.02237 -0.01197 -0.00404 -0.01094 49 2PY 0.00811 -0.03011 -0.09946 0.01637 0.04631 50 2PZ 0.08616 -0.00361 -0.19666 0.02220 0.13539 51 3S 0.18585 -0.24947 0.15463 -0.34727 -0.00101 52 3PX 0.04557 -0.14547 -0.34356 0.04124 0.09706 53 3PY -0.07775 0.15851 -0.43032 0.09069 0.02895 54 3PZ -0.23456 0.03356 -0.35000 0.25870 0.00356 55 4XX -0.09219 0.09097 0.25644 -0.02164 0.06744 56 4YY -0.00100 -0.04019 -0.15223 0.02374 0.00954 57 4ZZ 0.15138 -0.04485 -0.15531 -0.01747 0.00508 58 4XY 0.06402 0.00805 -0.01988 0.01089 -0.00486 59 4XZ -0.02332 -0.05548 -0.14327 0.05765 -0.03960 60 4YZ -0.08442 -0.01292 0.04084 0.05378 -0.09442 61 5 H 1S 0.04713 -0.08472 -0.14911 -0.00687 -0.03560 62 2S -0.05829 -0.05777 -0.00422 0.04981 -0.00671 63 6 H 1S -0.04785 0.08422 0.14977 0.00694 -0.03579 64 2S 0.05836 0.05777 0.00342 -0.04978 -0.00699 65 7 C 1S -0.00213 0.01728 0.04821 0.00496 0.03518 66 2S -0.31575 -0.27756 0.86384 -0.23735 0.02391 67 2PX -0.08233 -0.05414 0.10792 0.02440 -0.21316 68 2PY 0.05008 0.15677 0.11605 0.15380 -0.14434 69 2PZ -0.07618 -0.03814 0.18647 0.02769 -0.07922 70 3S 0.49819 -0.67549 -3.60395 -0.15564 -0.72163 71 3PX -0.00130 -0.79769 -0.36892 -0.77049 -0.38341 72 3PY 0.06830 0.67830 1.45791 0.33688 0.20652 73 3PZ 0.48567 -0.09326 -1.56824 -0.42331 -0.54637 74 4XX 0.04051 -0.38396 -0.05027 0.24764 -0.08902 75 4YY -0.08120 -0.23528 -0.13699 -0.23376 0.09019 76 4ZZ 0.10246 0.66169 0.03963 0.00350 0.04251 77 4XY 0.24083 0.17477 -0.00374 0.43044 0.04997 78 4XZ -0.05337 0.05153 0.12974 -0.07111 -0.38318 79 4YZ -0.27235 0.03712 -0.05410 -0.38522 0.02206 80 8 H 1S -0.06771 -0.22019 -0.12494 -0.21398 0.04157 81 2S 0.04582 -0.13821 -0.45800 -0.20358 -0.21018 82 9 C 1S 0.00207 -0.01728 -0.04818 -0.00497 0.03529 83 2S 0.31582 0.27674 -0.86608 0.23674 0.02588 84 2PX 0.08215 0.05380 -0.10811 -0.02427 -0.21257 85 2PY 0.04979 0.15671 0.11572 0.15354 0.14373 86 2PZ 0.07618 0.03785 -0.18689 -0.02771 -0.07853 87 3S -0.49762 0.67584 3.60496 0.15649 -0.72895 88 3PX 0.00245 0.79788 0.36773 0.77030 -0.38463 89 3PY 0.06841 0.67866 1.45894 0.33692 -0.21053 90 3PZ -0.48418 0.09342 1.56756 0.42309 -0.54961 91 4XX -0.04168 0.38366 0.04982 -0.24757 -0.08922 92 4YY 0.08091 0.23545 0.13778 0.23372 0.08926 93 4ZZ -0.10125 -0.66140 -0.03920 -0.00337 0.04324 94 4XY 0.24106 0.17492 -0.00383 0.43036 -0.05007 95 4XZ 0.05420 -0.05180 -0.13057 0.07087 -0.38257 96 4YZ -0.27276 0.03642 -0.05443 -0.38563 -0.02213 97 10 H 1S 0.06757 0.22043 0.12495 0.21411 0.04106 98 2S -0.04502 0.13829 0.45771 0.20310 -0.21143 99 11 H 1S -0.03230 -0.07578 -0.08077 0.04840 0.08566 100 2S 0.14708 -0.08499 -0.41513 0.09961 0.05729 101 12 H 1S 0.03299 0.07641 0.07916 -0.04844 0.08544 102 2S -0.14755 0.08494 0.41633 -0.09927 0.05618 103 13 O 1S 0.00434 -0.00647 -0.00313 0.00865 -0.05994 104 2S -0.05213 -0.12636 -0.01405 -0.09587 -0.88839 105 2PX 0.00535 -0.01813 -0.02188 0.00398 -0.02157 106 2PY 0.04879 0.04547 -0.02102 0.04005 0.08843 107 2PZ 0.00597 0.07370 -0.00271 0.02449 -0.01897 108 3S -0.14389 0.46441 0.69467 0.28319 2.91929 109 3PX 0.07823 0.06045 -0.31734 -0.14787 -0.12631 110 3PY -0.11222 -0.20632 0.01191 -0.04850 -1.23011 111 3PZ -0.02349 -0.34463 -0.10278 -0.12673 -0.15593 112 4XX 0.08659 -0.43083 0.12605 0.24996 -0.20933 113 4YY 0.04314 0.03480 -0.15290 -0.01652 0.38920 114 4ZZ -0.11085 0.32990 -0.01681 -0.21031 -0.45755 115 4XY 0.01557 0.01511 -0.06829 0.04708 -0.07630 116 4XZ 0.03094 0.14816 -0.32913 -0.17610 0.29759 117 4YZ 0.16278 0.30321 0.06342 0.16888 0.11661 118 14 C 1S -0.00001 0.00004 0.00011 0.00000 0.06994 119 2S 0.00024 -0.00015 -0.00056 -0.00007 -0.52141 120 2PX -0.00020 0.00022 0.00070 0.00000 0.55424 121 2PY -0.03670 0.03958 0.07815 0.03370 -0.00040 122 2PZ -0.00010 0.00007 0.00033 0.00006 0.23196 123 3S 0.00022 -0.00118 -0.00286 0.00002 -2.02855 124 3PX -0.00038 0.00013 0.00078 -0.00005 0.79005 125 3PY -0.01468 0.01464 0.18195 0.15529 -0.00016 126 3PZ 0.00030 0.00019 0.00030 -0.00001 0.12683 127 4XX 0.00138 0.00072 0.00015 0.00010 -0.23319 128 4YY 0.00000 -0.00031 -0.00006 0.00019 0.04855 129 4ZZ -0.00143 -0.00028 0.00014 -0.00025 0.36103 130 4XY -0.08025 -0.03111 -0.23869 -0.26941 0.00021 131 4XZ -0.00118 -0.00071 -0.00100 -0.00028 -0.43938 132 4YZ 0.14742 0.03207 0.17247 0.22918 -0.00006 133 15 H 1S -0.00067 -0.00041 -0.00024 -0.00006 -0.05122 134 2S 0.00044 0.00037 0.00038 0.00005 0.09243 135 16 H 1S 0.00095 0.00040 0.00034 0.00016 0.09858 136 2S -0.00056 -0.00006 0.00016 -0.00005 0.16895 137 17 O 1S -0.00427 0.00643 0.00299 -0.00866 -0.05990 138 2S 0.05294 0.12592 0.01221 0.09591 -0.88760 139 2PX -0.00556 0.01805 0.02169 -0.00409 -0.02165 140 2PY 0.04877 0.04541 -0.02120 0.03998 -0.08838 141 2PZ -0.00579 -0.07355 0.00277 -0.02446 -0.01888 142 3S 0.14078 -0.46314 -0.68864 -0.28336 2.91838 143 3PX -0.07690 -0.05955 0.31809 0.14810 -0.12698 144 3PY -0.11321 -0.20568 0.01442 -0.04835 1.22911 145 3PZ 0.02289 0.34415 0.10197 0.12650 -0.15629 146 4XX -0.08698 0.43075 -0.12665 -0.25016 -0.20937 147 4YY -0.04361 -0.03491 0.15373 0.01691 0.38857 148 4ZZ 0.11201 -0.32997 0.01584 0.21004 -0.45694 149 4XY 0.01674 0.01605 -0.06728 0.04714 0.07618 150 4XZ -0.03113 -0.14784 0.32982 0.17603 0.29643 151 4YZ 0.16099 0.30232 0.06242 0.16855 -0.11685 152 18 C 1S -0.03945 0.01910 0.05945 0.02278 0.01106 153 2S -0.22587 0.12083 0.62908 0.30947 0.06164 154 2PX 0.03936 0.02026 -0.08257 0.08459 -0.02787 155 2PY -0.04859 0.02442 -0.01880 0.03713 -0.04645 156 2PZ 0.01635 -0.00560 -0.04578 -0.00681 -0.02307 157 3S 1.61840 -0.65075 -3.58982 -0.85219 -0.27009 158 3PX 0.67967 -0.25584 -0.36230 -0.79595 -0.14009 159 3PY -0.41740 0.33113 0.95241 0.26383 0.01533 160 3PZ 0.00655 -0.00514 -0.91063 0.27066 -0.08317 161 4XX -0.49467 0.11726 -0.24223 0.31467 -0.01614 162 4YY 0.14863 -0.08612 0.00021 -0.11090 -0.01287 163 4ZZ 0.33232 -0.01944 0.14353 -0.26097 0.04164 164 4XY 0.18580 0.02851 0.21167 -0.05959 -0.06290 165 4XZ 0.11255 -0.01603 0.01986 -0.13450 -0.05709 166 4YZ -0.37709 0.05302 0.18160 0.13066 -0.01953 167 19 H 1S 0.33664 -0.05012 0.39280 -0.27331 -0.02177 168 2S -0.01495 -0.07687 0.07882 -0.18940 -0.00044 169 20 H 1S -0.45631 0.09767 0.08281 0.31367 0.00639 170 2S 0.06306 -0.04398 -0.06280 0.05497 -0.01008 171 21 C 1S 0.03939 -0.01916 -0.05928 -0.02282 0.01125 172 2S 0.22502 -0.12134 -0.62804 -0.30990 0.06319 173 2PX -0.03928 -0.02025 0.08226 -0.08451 -0.02808 174 2PY -0.04889 0.02429 -0.01840 0.03691 0.04620 175 2PZ -0.01612 0.00573 0.04537 0.00694 -0.02322 176 3S -1.61652 0.65240 3.58457 0.85392 -0.27953 177 3PX -0.67824 0.25679 0.36004 0.79646 -0.14100 178 3PY -0.41736 0.33119 0.95456 0.26339 -0.01866 179 3PZ -0.00453 0.00484 0.90705 -0.27126 -0.08474 180 4XX 0.49404 -0.11718 0.24247 -0.31439 -0.01625 181 4YY -0.14966 0.08612 0.00097 0.11133 -0.01348 182 4ZZ -0.33049 0.01941 -0.14502 0.26033 0.04221 183 4XY 0.18525 0.02837 0.21247 -0.05976 0.06249 184 4XZ -0.11232 0.01677 -0.02264 0.13539 -0.05710 185 4YZ -0.37760 0.05295 0.18129 0.13100 0.01892 186 22 H 1S 0.45605 -0.09780 -0.08227 -0.31376 0.00668 187 2S -0.06283 0.04383 0.06252 -0.05517 -0.01005 188 23 H 1S -0.33609 0.05027 -0.39346 0.27337 -0.02115 189 2S 0.01508 0.07709 -0.07893 0.18946 -0.00019 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64874 2.67413 2.69191 2.70151 1 1 C 1S 0.03411 -0.09825 -0.01672 -0.02481 0.03181 2 2S 0.01148 -0.30054 -0.03263 0.09095 -0.02858 3 2PX 0.05912 -0.02216 -0.02899 -0.07513 0.00730 4 2PY -0.28026 -0.22308 0.07126 0.04718 0.26002 5 2PZ 0.31095 -0.14286 -0.04406 -0.24017 -0.02440 6 3S -0.97520 5.02833 0.68606 1.01931 -0.62101 7 3PX 0.11751 -0.58099 -0.31133 -0.10500 -0.14320 8 3PY -0.03776 -1.51147 0.19829 0.40588 0.46502 9 3PZ 0.54144 -1.79900 -0.53110 -0.46866 -0.12987 10 4XX 0.27146 -0.60365 -0.01067 -0.11505 0.16652 11 4YY -0.12262 0.52911 -0.12978 -0.21138 -0.48003 12 4ZZ -0.17643 0.09111 0.07378 0.44467 0.32374 13 4XY 0.06405 0.11736 -0.26680 -0.07422 0.30711 14 4XZ 0.01231 0.27532 0.31370 0.26459 -0.09552 15 4YZ 0.38510 0.21182 -0.23999 -0.16868 0.00836 16 2 C 1S -0.05414 0.05199 0.02380 0.00070 0.03839 17 2S 0.04577 0.62929 0.08549 -0.04842 0.13384 18 2PX 0.00937 -0.04055 -0.03487 -0.13805 0.04845 19 2PY -0.15267 -0.03800 0.05974 0.07884 0.04828 20 2PZ 0.18928 -0.17899 -0.15374 -0.29797 0.10049 21 3S 1.38331 -3.38641 -1.14189 -0.30407 -0.96813 22 3PX -0.05264 0.08624 0.27301 -0.47303 0.25783 23 3PY -0.60128 1.77769 0.46263 0.09485 0.30446 24 3PZ 0.30108 -0.49127 -0.16195 -0.94157 0.14654 25 4XX -0.18410 0.23238 0.18016 0.30570 -0.17213 26 4YY -0.40620 -0.20114 -0.07095 -0.24743 0.04786 27 4ZZ 0.51792 -0.11954 -0.19287 -0.12392 0.13601 28 4XY -0.06429 -0.01221 -0.20298 0.24764 -0.02784 29 4XZ 0.49708 -0.14875 0.13718 0.23600 -0.36017 30 4YZ -0.21592 0.23658 0.02217 0.64367 -0.00373 31 3 C 1S -0.05411 -0.05189 -0.02397 0.00086 -0.03841 32 2S 0.04546 -0.62883 -0.08539 -0.04782 -0.13379 33 2PX 0.00921 0.04064 0.03427 -0.13817 -0.04859 34 2PY 0.15265 -0.03788 0.06001 -0.07954 0.04810 35 2PZ 0.18894 0.17883 0.15284 -0.29850 -0.10072 36 3S 1.38310 3.38292 1.14428 -0.31024 0.96844 37 3PX -0.05238 -0.08753 -0.27603 -0.47186 -0.25890 38 3PY 0.60179 1.77628 0.46373 -0.09874 0.30472 39 3PZ 0.30086 0.48963 0.15860 -0.94231 -0.14669 40 4XX -0.18355 -0.23206 -0.17918 0.30701 0.17268 41 4YY -0.40588 0.20157 0.06794 -0.24913 -0.04813 42 4ZZ 0.51692 0.11878 0.19425 -0.12387 -0.13633 43 4XY 0.06575 -0.01242 -0.20443 -0.24608 -0.02765 44 4XZ 0.49789 0.14796 -0.13435 0.23703 0.36052 45 4YZ 0.21755 0.23647 0.02000 -0.64352 -0.00372 46 4 C 1S 0.03418 0.09820 0.01672 -0.02488 -0.03181 47 2S 0.01213 0.30062 0.03263 0.09100 0.02881 48 2PX 0.05875 0.02239 0.02883 -0.07520 -0.00759 49 2PY 0.28018 -0.22319 0.07199 -0.04807 0.26005 50 2PZ 0.31063 0.14277 0.04401 -0.24048 0.02400 51 3S -0.97946 -5.02671 -0.68426 1.02215 0.62086 52 3PX 0.11710 0.58202 0.31098 -0.10634 0.14285 53 3PY 0.03596 -1.50917 0.19756 -0.40773 0.46501 54 3PZ 0.54228 1.79947 0.53006 -0.47089 0.12957 55 4XX 0.27236 0.60313 0.01142 -0.11524 -0.16708 56 4YY -0.12422 -0.52856 0.12757 -0.21198 0.48047 57 4ZZ -0.17602 -0.09120 -0.07167 0.44506 -0.32356 58 4XY -0.06225 0.11844 -0.26714 0.07527 0.30645 59 4XZ 0.01384 -0.27541 -0.31204 0.26575 0.09533 60 4YZ -0.38436 0.21234 -0.24096 0.17079 0.00765 61 5 H 1S -0.10233 -0.23668 0.04184 -0.12057 -0.05007 62 2S -0.06354 0.54353 0.05499 0.11260 0.04442 63 6 H 1S -0.10200 0.23668 -0.04271 -0.12048 0.04999 64 2S -0.06404 -0.54324 -0.05449 0.11296 -0.04446 65 7 C 1S -0.00052 -0.02803 -0.03239 -0.00354 -0.03664 66 2S -0.09752 -0.06954 0.02596 0.00400 -0.13766 67 2PX 0.07314 -0.06508 0.05232 0.04950 -0.04098 68 2PY 0.01581 -0.16761 -0.13818 0.02852 -0.24570 69 2PZ -0.02367 -0.00981 0.04924 0.03994 -0.03644 70 3S 0.17487 0.88842 1.13279 0.11044 1.35642 71 3PX 0.05838 -0.31573 0.02494 0.06578 -0.21503 72 3PY -0.01064 -0.39854 -0.47794 0.00773 -0.74041 73 3PZ 0.13984 -0.01758 0.06107 0.04064 0.13395 74 4XX 0.00162 -0.15808 -0.14298 0.01852 -0.28345 75 4YY 0.00438 0.30340 0.26162 -0.00801 0.47778 76 4ZZ 0.04372 -0.14349 -0.14203 0.01186 -0.14477 77 4XY -0.04958 -0.00773 0.01448 0.04372 0.04217 78 4XZ 0.12482 -0.13179 0.07376 0.05724 -0.03469 79 4YZ -0.03498 -0.07121 -0.13451 0.03471 -0.16985 80 8 H 1S -0.07148 -0.06454 -0.11116 0.00720 -0.13257 81 2S 0.09397 -0.03076 0.02666 -0.02292 0.14482 82 9 C 1S -0.00062 0.02800 0.03237 -0.00378 0.03662 83 2S -0.09783 0.06948 -0.02633 0.00378 0.13738 84 2PX 0.07301 0.06516 -0.05209 0.04994 0.04117 85 2PY -0.01496 -0.16763 -0.13832 -0.02772 -0.24582 86 2PZ -0.02391 0.00983 -0.04911 0.04024 0.03668 87 3S 0.17875 -0.88771 -1.13185 0.12005 -1.35549 88 3PX 0.05896 0.31593 -0.02472 0.06665 0.21483 89 3PY 0.01287 -0.39871 -0.47811 -0.00330 -0.74082 90 3PZ 0.14084 0.01838 -0.06027 0.04218 -0.13340 91 4XX 0.00058 0.15803 0.14292 0.01784 0.28345 92 4YY 0.00594 -0.30360 -0.26168 -0.00651 -0.47785 93 4ZZ 0.04328 0.14359 0.14235 0.01097 0.14492 94 4XY 0.05009 -0.00753 0.01434 -0.04393 0.04204 95 4XZ 0.12475 0.13205 -0.07337 0.05794 0.03479 96 4YZ 0.03508 -0.07082 -0.13427 -0.03376 -0.16948 97 10 H 1S -0.07161 0.06433 0.11093 0.00656 0.13236 98 2S 0.09454 0.03100 -0.02653 -0.02216 -0.14495 99 11 H 1S 0.21220 -0.07816 -0.05382 0.12668 0.01009 100 2S 0.01082 0.32922 0.18006 -0.07101 0.05778 101 12 H 1S 0.21204 0.07820 0.05523 0.12647 -0.00987 102 2S 0.01103 -0.32978 -0.18046 -0.07008 -0.05765 103 13 O 1S 0.01347 -0.02871 -0.00074 0.00857 -0.01839 104 2S 0.22272 -0.11990 0.13264 0.02214 -0.17856 105 2PX 0.00291 -0.04679 -0.03845 0.01597 -0.03127 106 2PY -0.02109 -0.02681 -0.01908 -0.00292 -0.01291 107 2PZ -0.00235 0.00462 -0.01578 0.00285 -0.01095 108 3S -0.73569 0.60753 -0.29475 -0.16116 0.55984 109 3PX 0.03747 0.14300 0.14041 0.05206 0.18033 110 3PY 0.31354 -0.20976 0.11321 0.03513 -0.24499 111 3PZ 0.03268 -0.08074 0.06917 0.06875 -0.02510 112 4XX 0.07734 -0.03754 -0.00153 -0.03445 -0.04865 113 4YY -0.15868 0.09888 -0.00937 0.07964 0.15081 114 4ZZ 0.14251 -0.17429 0.00754 -0.00117 -0.11914 115 4XY 0.00343 -0.10309 -0.03287 -0.04729 -0.12659 116 4XZ -0.02824 0.10524 -0.07241 -0.08285 0.09617 117 4YZ -0.02015 0.05597 0.00448 -0.02039 0.04125 118 14 C 1S -0.01815 -0.00006 0.00000 0.00097 -0.00003 119 2S 0.09368 -0.00012 0.00010 0.00620 -0.00008 120 2PX -0.13578 -0.00016 -0.00009 0.00720 -0.00001 121 2PY 0.00029 -0.20441 0.03165 -0.00019 -0.25251 122 2PZ -0.06351 -0.00009 -0.00002 0.00815 0.00005 123 3S 0.55724 0.00162 0.00027 0.01172 0.00054 124 3PX -0.27133 -0.00088 -0.00002 0.05002 -0.00006 125 3PY 0.00035 -0.27744 -0.03403 0.00005 -0.31167 126 3PZ -0.05909 0.00021 -0.00008 -0.00061 -0.00010 127 4XX 0.13473 0.00024 0.00005 -0.04552 -0.00015 128 4YY -0.07091 0.00006 0.00001 0.02719 0.00037 129 4ZZ -0.08714 -0.00034 -0.00012 -0.00994 -0.00032 130 4XY -0.00036 0.24094 -0.02567 0.00014 0.30111 131 4XZ 0.13245 0.00014 -0.00003 -0.02871 -0.00013 132 4YZ -0.00006 0.18628 0.04128 -0.00009 0.17888 133 15 H 1S -0.00397 0.00000 -0.00003 0.00059 -0.00003 134 2S 0.00095 0.00016 -0.00006 -0.03053 -0.00009 135 16 H 1S -0.02428 -0.00009 0.00005 0.00773 0.00013 136 2S -0.03197 -0.00022 -0.00005 -0.01804 -0.00009 137 17 O 1S 0.01341 0.02875 0.00081 0.00860 0.01844 138 2S 0.22249 0.12112 -0.13238 0.02319 0.17895 139 2PX 0.00276 0.04674 0.03854 0.01583 0.03129 140 2PY 0.02116 -0.02669 -0.01904 0.00309 -0.01285 141 2PZ -0.00247 -0.00456 0.01573 0.00275 0.01090 142 3S -0.73485 -0.61110 0.29318 -0.16432 -0.56125 143 3PX 0.03819 -0.14266 -0.14023 0.05303 -0.18012 144 3PY -0.31298 -0.21111 0.11270 -0.03638 -0.24535 145 3PZ 0.03285 0.08049 -0.06880 0.06940 0.02540 146 4XX 0.07692 0.03786 0.00159 -0.03437 0.04854 147 4YY -0.15828 -0.09943 0.00946 0.07951 -0.15061 148 4ZZ 0.14245 0.17476 -0.00729 -0.00098 0.11942 149 4XY -0.00309 -0.10309 -0.03271 0.04754 -0.12663 150 4XZ -0.02768 -0.10522 0.07210 -0.08347 -0.09651 151 4YZ 0.02021 0.05589 0.00450 0.02041 0.04119 152 18 C 1S 0.02385 -0.03329 0.04130 0.03986 -0.00892 153 2S -0.03205 -0.11064 -0.09458 -0.08816 0.10486 154 2PX -0.09872 0.07564 0.02176 -0.13932 0.11294 155 2PY -0.10531 -0.03615 0.20013 -0.05981 0.08078 156 2PZ -0.10323 0.06915 0.00054 -0.13520 0.07833 157 3S -0.42190 1.90219 -0.34042 -0.74313 0.19064 158 3PX -0.21748 0.22284 0.09115 -0.26657 0.00189 159 3PY 0.00991 -0.55243 0.58790 -0.23591 0.51721 160 3PZ -0.14190 0.36642 0.32463 -0.26623 0.41802 161 4XX -0.03609 0.00313 0.40760 -0.05060 0.02392 162 4YY -0.03313 0.12008 -0.64050 0.13878 -0.21753 163 4ZZ 0.13961 -0.16673 0.38204 -0.00749 0.12885 164 4XY -0.17672 -0.07090 -0.09573 -0.16373 0.20608 165 4XZ -0.16103 -0.00116 0.01897 -0.31304 0.22919 166 4YZ -0.12532 -0.05716 -0.16637 -0.19240 0.27309 167 19 H 1S -0.04850 -0.11850 -0.13757 -0.01455 0.01271 168 2S -0.02632 -0.00989 0.01619 0.00720 -0.16678 169 20 H 1S -0.05976 -0.00906 -0.10654 -0.05555 0.09908 170 2S 0.05512 -0.06559 0.07649 -0.01128 -0.02805 171 21 C 1S 0.02394 0.03322 -0.04104 0.04007 0.00896 172 2S -0.03288 0.11037 0.09388 -0.08827 -0.10516 173 2PX -0.09895 -0.07549 -0.02276 -0.13928 -0.11322 174 2PY 0.10463 -0.03649 0.20067 0.05854 0.08070 175 2PZ -0.10338 -0.06892 -0.00180 -0.13506 -0.07852 176 3S -0.42218 -1.90034 0.33592 -0.74545 -0.19111 177 3PX -0.21671 -0.22218 -0.09317 -0.26656 -0.00255 178 3PY -0.01150 -0.55306 0.58847 0.23196 0.51666 179 3PZ -0.14131 -0.36462 -0.32717 -0.26484 -0.41911 180 4XX -0.03594 -0.00321 -0.40787 -0.04956 -0.02429 181 4YY -0.03429 -0.12038 0.64062 0.13620 0.21851 182 4ZZ 0.14120 0.16701 -0.38118 -0.00531 -0.12926 183 4XY 0.17708 -0.07116 -0.09491 0.16357 0.20605 184 4XZ -0.16107 0.00182 -0.02064 -0.31314 -0.23001 185 4YZ 0.12579 -0.05665 -0.16685 0.19246 0.27253 186 22 H 1S -0.06046 0.00892 0.10606 -0.05610 -0.09915 187 2S 0.05520 0.06576 -0.07641 -0.01110 0.02799 188 23 H 1S -0.04864 0.11857 0.13737 -0.01498 -0.01280 189 2S -0.02611 0.00983 -0.01615 0.00724 0.16675 171 172 173 174 175 V V V V V Eigenvalues -- 2.75475 2.76762 2.80345 2.88868 2.89674 1 1 C 1S 0.04011 -0.00677 -0.00406 -0.00289 -0.00574 2 2S 0.23182 -0.07675 -0.23620 0.02887 0.00781 3 2PX 0.01068 -0.01544 -0.00218 -0.01019 0.00765 4 2PY -0.10322 0.04755 0.00625 0.06864 0.00381 5 2PZ 0.13202 -0.04091 0.08879 -0.06121 -0.01868 6 3S -2.98727 0.28814 -0.54930 0.36023 0.14900 7 3PX 0.51833 -0.01605 0.20625 -0.09586 -0.01322 8 3PY 0.56503 0.02914 -0.05721 0.11500 0.07153 9 3PZ 1.49750 -0.16108 0.28953 -0.31060 -0.05948 10 4XX 0.19167 -0.03625 0.04951 -0.01652 -0.01617 11 4YY 0.14166 0.00646 -0.04358 -0.10227 -0.02263 12 4ZZ -0.31715 0.07769 0.04148 0.10187 0.02895 13 4XY -0.17778 -0.01897 -0.14236 0.00250 -0.00835 14 4XZ -0.08869 0.00776 0.02212 0.02964 -0.00298 15 4YZ -0.04744 -0.05940 -0.03015 -0.04519 -0.02768 16 2 C 1S -0.06147 -0.00204 -0.03631 0.00848 -0.00706 17 2S -0.71501 -0.02084 -0.69338 0.23803 -0.04106 18 2PX -0.09111 -0.01413 -0.01629 -0.00754 -0.00006 19 2PY -0.00842 0.02061 0.09553 -0.01178 0.01440 20 2PZ 0.07786 -0.05710 -0.03379 -0.06657 -0.02017 21 3S 3.71398 -0.04878 1.82139 -0.73071 0.17558 22 3PX -0.29960 -0.05125 0.25808 -0.09430 -0.08799 23 3PY -1.68800 0.05871 -0.93189 0.35328 -0.08491 24 3PZ 0.04856 -0.21141 0.13444 -0.14208 -0.23355 25 4XX -0.04714 0.05610 0.13129 -0.00827 0.02637 26 4YY 0.18341 -0.01386 0.00441 -0.03859 -0.02649 27 4ZZ 0.07101 -0.06617 0.01668 -0.06566 -0.01333 28 4XY 0.15328 0.04118 -0.13482 0.04495 0.03926 29 4XZ 0.37480 -0.02747 0.04942 -0.01286 0.01013 30 4YZ -0.12644 0.08834 -0.03008 0.09365 0.06108 31 3 C 1S 0.06143 -0.00196 0.03631 -0.00863 -0.00687 32 2S 0.71534 -0.01950 0.69340 -0.23864 -0.03607 33 2PX 0.09123 -0.01397 0.01611 0.00758 -0.00020 34 2PY -0.00820 -0.02065 0.09565 -0.01204 -0.01425 35 2PZ -0.07762 -0.05724 0.03406 0.06607 -0.02163 36 3S -3.71250 -0.05455 -1.82117 0.73354 0.15940 37 3PX 0.30128 -0.05149 -0.25764 0.09216 -0.09022 38 3PY -1.68646 -0.06133 -0.93152 0.35501 0.07712 39 3PZ -0.04607 -0.21177 -0.13286 0.13672 -0.23684 40 4XX 0.04622 0.05629 -0.13168 0.00880 0.02636 41 4YY -0.18327 -0.01439 -0.00450 0.03809 -0.02748 42 4ZZ -0.07022 -0.06619 -0.01607 0.06517 -0.01467 43 4XY 0.15336 -0.04111 -0.13479 0.04409 -0.04014 44 4XZ -0.37418 -0.02768 -0.04894 0.01285 0.01000 45 4YZ -0.12632 -0.08849 -0.02967 0.09230 -0.06302 46 4 C 1S -0.04007 -0.00688 0.00409 0.00276 -0.00581 47 2S -0.23125 -0.07732 0.23603 -0.02875 0.00832 48 2PX -0.01053 -0.01542 0.00221 0.01027 0.00745 49 2PY -0.10289 -0.04735 0.00641 0.06858 -0.00526 50 2PZ -0.13160 -0.04100 -0.08843 0.06068 -0.01994 51 3S 2.98518 0.29471 0.54846 -0.35660 0.15700 52 3PX -0.51852 -0.01650 -0.20583 0.09538 -0.01528 53 3PY 0.56298 -0.02781 -0.05760 0.11375 -0.07437 54 3PZ -1.49667 -0.16357 -0.28893 0.30898 -0.06658 55 4XX -0.19104 -0.03691 -0.04906 0.01614 -0.01658 56 4YY -0.14223 0.00712 0.04335 0.10168 -0.02476 57 4ZZ 0.31674 0.07775 -0.04179 -0.10104 0.03111 58 4XY -0.17786 0.01876 -0.14253 0.00253 0.00839 59 4XZ 0.08879 0.00778 -0.02221 -0.02958 -0.00241 60 4YZ -0.04734 0.05930 -0.03062 -0.04481 0.02883 61 5 H 1S 0.10428 0.00511 0.00490 -0.00122 -0.00088 62 2S -0.36913 0.02731 -0.07095 0.05314 0.00907 63 6 H 1S -0.10438 0.00489 -0.00491 0.00115 -0.00082 64 2S 0.36877 0.02781 0.07075 -0.05290 0.01023 65 7 C 1S -0.01735 0.02571 0.10054 -0.00343 0.02892 66 2S 0.00424 -0.06322 0.63322 -0.20626 -0.20012 67 2PX 0.02898 -0.22962 -0.24520 0.12938 -0.32728 68 2PY -0.27636 -0.17661 0.24864 0.23303 -0.09708 69 2PZ -0.02585 -0.18643 -0.01831 0.07316 -0.23271 70 3S 0.62500 -0.64871 -5.68954 0.64217 -0.96818 71 3PX -0.14732 -0.23309 -0.84032 0.11866 -0.41209 72 3PY -0.65916 -0.15155 2.19793 -0.18352 -0.30063 73 3PZ -0.16900 -0.24521 -1.97540 0.38982 -0.34241 74 4XX -0.38245 0.02199 0.14769 0.16153 -0.24103 75 4YY 0.60728 -0.04190 -0.44184 -0.44388 0.21644 76 4ZZ -0.10262 0.01650 0.14831 0.30414 -0.05184 77 4XY 0.04859 -0.21648 0.03088 -0.44516 -0.14124 78 4XZ 0.09814 -0.22497 -0.35913 0.18649 -0.38599 79 4YZ -0.21472 -0.23327 0.20395 -0.54240 -0.08993 80 8 H 1S -0.19033 -0.04256 0.15257 -0.32049 0.05035 81 2S 0.17939 0.04747 -0.67173 0.26516 0.01109 82 9 C 1S 0.01731 0.02571 -0.10056 0.00403 0.02886 83 2S -0.00496 -0.06350 -0.63375 0.20207 -0.20410 84 2PX -0.02880 -0.22950 0.24550 -0.13611 -0.32453 85 2PY -0.27676 0.17625 0.24856 0.23496 0.09234 86 2PZ 0.02613 -0.18629 0.01815 -0.07810 -0.23095 87 3S -0.62360 -0.64714 5.69106 -0.66198 -0.95480 88 3PX 0.14740 -0.23328 0.84057 -0.12722 -0.40984 89 3PY -0.65873 0.15163 2.19845 -0.17753 0.30386 90 3PZ 0.17020 -0.24462 1.97435 -0.39670 -0.33440 91 4XX 0.38242 0.02176 -0.14733 -0.16672 -0.23790 92 4YY -0.60720 -0.04224 0.44207 0.44785 0.20766 93 4ZZ 0.10287 0.01710 -0.14863 -0.30451 -0.04555 94 4XY 0.04827 0.21698 0.03106 -0.44206 0.15000 95 4XZ -0.09786 -0.22493 0.35911 -0.19417 -0.38211 96 4YZ -0.21430 0.23301 0.20319 -0.54077 0.10097 97 10 H 1S 0.19019 -0.04272 -0.15236 0.32131 0.04374 98 2S -0.17910 0.04740 0.67119 -0.26481 0.01628 99 11 H 1S 0.12095 -0.01510 -0.00918 -0.01738 0.00392 100 2S -0.40306 -0.00172 -0.13111 0.09003 0.02952 101 12 H 1S -0.12087 -0.01536 0.00928 0.01754 0.00345 102 2S 0.40339 -0.00137 0.13139 -0.08941 0.03137 103 13 O 1S -0.01462 -0.04987 -0.04003 -0.02617 0.00138 104 2S -0.26028 -0.36257 -0.94321 0.06514 -0.02192 105 2PX -0.01762 0.00631 0.05338 -0.03005 0.04180 106 2PY -0.02377 -0.07161 0.04081 -0.03704 -0.04456 107 2PZ -0.01766 -0.00744 0.00705 -0.02069 0.02932 108 3S 0.82232 1.47346 3.20172 0.03701 0.05225 109 3PX 0.14442 -0.21221 -0.49540 0.32172 -1.17205 110 3PY -0.28228 -0.22363 -1.09249 0.07000 0.40269 111 3PZ 0.00205 -0.21665 -0.26990 0.13631 -0.74236 112 4XX -0.04781 0.43942 0.08272 -0.00610 0.12986 113 4YY 0.17866 -0.49098 0.28930 -0.16575 -0.29080 114 4ZZ -0.09537 -0.15929 -0.39838 -0.00960 0.23170 115 4XY -0.21355 -0.17155 -0.17557 -0.44973 0.73365 116 4XZ 0.04499 0.50893 0.22176 0.15909 0.27582 117 4YZ 0.02073 -0.04625 -0.02973 -0.26382 0.42801 118 14 C 1S -0.00006 0.02962 -0.00010 -0.00077 -0.07564 119 2S 0.00016 -0.04873 -0.00011 0.00224 0.24780 120 2PX -0.00019 0.10808 -0.00003 -0.00395 -0.41021 121 2PY -0.32335 -0.00068 -0.68800 -0.28795 0.00340 122 2PZ 0.00001 0.03157 0.00011 -0.00131 -0.13370 123 3S 0.00125 -0.80416 0.00163 0.02094 2.09074 124 3PX -0.00017 0.01688 -0.00016 -0.00477 -0.48067 125 3PY -0.36168 -0.00053 -0.41776 -0.31166 0.00351 126 3PZ -0.00007 -0.00431 -0.00042 -0.00123 -0.13879 127 4XX -0.00024 0.49020 -0.00042 -0.00160 -0.14643 128 4YY 0.00055 -0.73189 0.00054 0.00586 0.57310 129 4ZZ -0.00055 0.30945 -0.00046 -0.00451 -0.45017 130 4XY 0.37872 0.00077 0.64640 0.27626 -0.00315 131 4XZ -0.00015 0.07898 -0.00009 0.00039 0.03940 132 4YZ 0.21392 0.00034 0.24213 -0.02124 -0.00015 133 15 H 1S -0.00003 -0.09588 -0.00006 -0.00054 -0.05683 134 2S -0.00017 0.19039 -0.00031 -0.00127 -0.12894 135 16 H 1S 0.00015 -0.06419 0.00010 0.00010 0.01019 136 2S -0.00022 0.18122 -0.00007 -0.00180 -0.17270 137 17 O 1S 0.01471 -0.04983 0.04008 0.02617 0.00081 138 2S 0.26121 -0.36177 0.94417 -0.06589 -0.02094 139 2PX 0.01770 0.00621 -0.05326 0.03092 0.04124 140 2PY -0.02364 0.07156 0.04103 -0.03613 0.04536 141 2PZ 0.01772 -0.00740 -0.00700 0.02129 0.02891 142 3S -0.82552 1.47085 -3.20420 -0.03488 0.05435 143 3PX -0.14424 -0.21263 0.49547 -0.34537 -1.16442 144 3PY -0.28353 0.22252 -1.09356 0.06216 -0.40368 145 3PZ -0.00198 -0.21695 0.27004 -0.15147 -0.73875 146 4XX 0.04772 0.43910 -0.08289 0.00867 0.13016 147 4YY -0.17862 -0.49131 -0.28935 0.15963 -0.29423 148 4ZZ 0.09594 -0.15877 0.39891 0.01456 0.23104 149 4XY -0.21372 0.17135 -0.17563 -0.46453 -0.72380 150 4XZ -0.04548 0.50857 -0.22192 -0.15299 0.27919 151 4YZ 0.02056 0.04617 -0.02977 -0.27238 -0.42222 152 18 C 1S 0.04109 0.00382 0.02651 -0.00777 0.00907 153 2S 0.30558 0.06491 0.18187 -0.03211 0.08260 154 2PX -0.09189 0.00978 -0.04024 0.02268 0.00180 155 2PY -0.10041 -0.00976 0.03292 -0.01476 -0.02556 156 2PZ -0.12910 -0.00327 -0.02936 0.00362 -0.01686 157 3S -2.31019 -0.15741 -1.41825 0.41162 -0.30147 158 3PX -0.86203 -0.11253 -0.16062 -0.05474 -0.17893 159 3PY 0.06783 -0.03072 0.48396 -0.12873 -0.02407 160 3PZ -0.59122 -0.04405 -0.19892 0.06169 -0.06613 161 4XX -0.10734 -0.00547 0.06037 -0.00180 -0.02318 162 4YY 0.28572 0.01138 -0.13282 0.03274 0.01639 163 4ZZ -0.18451 -0.03007 0.05838 -0.04680 -0.00397 164 4XY -0.06021 -0.02089 -0.00151 -0.00832 -0.02339 165 4XZ -0.23444 -0.03206 0.01068 -0.03216 -0.03927 166 4YZ -0.06973 -0.00251 0.01787 -0.01281 -0.00436 167 19 H 1S 0.04769 -0.00818 0.04930 -0.04262 -0.00080 168 2S -0.04711 -0.02381 0.06052 -0.05355 -0.03952 169 20 H 1S 0.15921 0.03413 0.04610 0.00659 0.03494 170 2S 0.02290 -0.04119 0.01942 -0.03680 -0.02654 171 21 C 1S -0.04108 0.00378 -0.02652 0.00795 0.00890 172 2S -0.30581 0.06465 -0.18162 0.03367 0.08183 173 2PX 0.09191 0.00984 0.04024 -0.02264 0.00216 174 2PY -0.10012 0.00967 0.03306 -0.01428 0.02584 175 2PZ 0.12916 -0.00316 0.02932 -0.00394 -0.01684 176 3S 2.31032 -0.15488 1.41802 -0.41756 -0.29274 177 3PX 0.86251 -0.11141 0.16058 0.05113 -0.17965 178 3PY 0.06882 0.03105 0.48412 -0.12827 0.02686 179 3PZ 0.59015 -0.04342 0.19793 -0.06277 -0.06464 180 4XX 0.10786 -0.00541 -0.06039 0.00136 -0.02334 181 4YY -0.28591 0.01120 0.13275 -0.03239 0.01715 182 4ZZ 0.18430 -0.02995 -0.05842 0.04676 -0.00488 183 4XY -0.05960 0.02086 -0.00156 -0.00781 0.02353 184 4XZ 0.23454 -0.03196 -0.01071 0.03143 -0.03998 185 4YZ -0.06864 0.00252 0.01739 -0.01251 0.00464 186 22 H 1S -0.15925 0.03389 -0.04607 -0.00590 0.03492 187 2S -0.02324 -0.04109 -0.01941 0.03627 -0.02702 188 23 H 1S -0.04779 -0.00821 -0.04935 0.04261 -0.00162 189 2S 0.04725 -0.02358 -0.06044 0.05271 -0.04039 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13759 4.01191 4.12431 1 1 C 1S -0.00195 0.03552 -0.04245 0.01063 0.02227 2 2S 0.01627 -0.24352 -0.02671 -0.10532 -0.28400 3 2PX -0.06420 0.00053 -0.00422 0.01506 -0.03585 4 2PY 0.40640 0.03709 -0.05005 0.00448 -0.02199 5 2PZ -0.24626 0.10826 -0.05035 0.02212 -0.05331 6 3S 0.21753 -1.38732 1.17431 -0.05974 0.98608 7 3PX -0.16201 0.34381 -0.13321 0.01856 -0.10211 8 3PY 1.38231 0.31210 -0.32662 -0.00325 -0.27345 9 3PZ -0.97409 0.63074 -0.45269 0.03599 -0.48208 10 4XX 0.00490 0.24493 -0.22796 0.06167 0.06017 11 4YY -0.64592 -0.23481 0.28258 0.04522 0.21723 12 4ZZ 0.62326 0.15362 -0.09338 0.01964 0.18335 13 4XY -0.13807 0.05746 -0.14568 -0.01288 -0.00204 14 4XZ 0.18824 0.05238 -0.07130 -0.02764 0.03245 15 4YZ -0.36589 0.47124 -0.54555 0.00447 -0.02991 16 2 C 1S 0.00654 -0.05216 0.02005 0.02127 -0.00183 17 2S -0.09685 -0.35654 -0.32901 -0.34982 0.49694 18 2PX -0.12183 -0.00975 -0.02309 0.00066 0.00801 19 2PY 0.12818 -0.00606 0.09194 0.01528 -0.00404 20 2PZ -0.31028 0.10885 -0.17187 0.01097 -0.03361 21 3S -0.71237 2.19424 -0.31097 0.34398 -1.32926 22 3PX -0.58019 -0.09644 0.21510 -0.02580 -0.03143 23 3PY 0.20390 -1.00358 0.07101 -0.22720 0.79778 24 3PZ -1.32205 -0.06848 -0.12042 -0.14567 0.02840 25 4XX 0.20169 0.04265 0.10833 0.15639 -0.15964 26 4YY -0.06352 -0.29955 0.37315 0.12153 -0.13089 27 4ZZ -0.21698 0.32980 -0.32772 0.15155 -0.18409 28 4XY 0.24079 -0.01996 -0.00198 0.00232 0.00949 29 4XZ 0.06458 0.27521 -0.27216 0.01691 -0.08183 30 4YZ 0.56792 0.01097 0.00915 0.02036 0.01430 31 3 C 1S -0.00654 0.05216 -0.02001 0.02127 -0.00096 32 2S 0.09694 0.35660 0.32907 -0.35022 -0.47991 33 2PX 0.12170 0.00969 0.02290 0.00074 -0.00847 34 2PY 0.12855 -0.00610 0.09208 -0.01539 -0.00300 35 2PZ 0.31012 -0.10873 0.17179 0.01089 0.03450 36 3S 0.71193 -2.19409 0.30989 0.34465 1.33627 37 3PX 0.58032 0.09727 -0.21527 -0.02665 0.03006 38 3PY 0.20572 -1.00280 0.07077 0.22782 0.79744 39 3PZ 1.32138 0.06994 0.12101 -0.14646 -0.03098 40 4XX -0.20226 -0.04304 -0.10826 0.15662 0.15014 41 4YY 0.06474 0.29960 -0.37293 0.12150 0.11979 42 4ZZ 0.21629 -0.32942 0.32755 0.15163 0.17559 43 4XY 0.24055 -0.02046 -0.00138 -0.00232 0.00866 44 4XZ -0.06528 -0.27497 0.27217 0.01694 0.08335 45 4YZ 0.56783 0.01012 0.01023 -0.02040 0.01419 46 4 C 1S 0.00194 -0.03550 0.04244 0.01069 -0.02618 47 2S -0.01615 0.24352 0.02678 -0.10645 0.31124 48 2PX 0.06377 -0.00056 0.00424 0.01503 0.03539 49 2PY 0.40675 0.03715 -0.05010 -0.00433 -0.02090 50 2PZ 0.24584 -0.10813 0.05037 0.02212 0.05282 51 3S -0.21709 1.38654 -1.17439 -0.05867 -0.97747 52 3PX 0.16057 -0.34391 0.13360 0.01907 0.10349 53 3PY 1.38307 0.31126 -0.32583 0.00337 -0.27434 54 3PZ 0.97274 -0.63064 0.45297 0.03572 0.48397 55 4XX -0.00463 -0.24492 0.22813 0.06196 -0.07550 56 4YY 0.64499 0.23567 -0.28368 0.04585 -0.23174 57 4ZZ -0.62263 -0.15450 0.09417 0.02012 -0.19870 58 4XY -0.13900 0.05686 -0.14496 0.01293 -0.00179 59 4XZ -0.18766 -0.05303 0.07196 -0.02768 -0.03253 60 4YZ -0.36752 0.47055 -0.54503 -0.00454 -0.02971 61 5 H 1S -0.00511 -0.21507 0.21413 0.00768 -0.02608 62 2S 0.02160 -0.06659 -0.00729 -0.00072 0.13830 63 6 H 1S 0.00503 0.21508 -0.21408 0.00749 0.02765 64 2S -0.02164 0.06648 0.00729 -0.00072 -0.14243 65 7 C 1S -0.00368 0.05426 0.03785 0.00131 0.08302 66 2S -0.00781 0.11662 0.14632 0.15090 -0.84443 67 2PX -0.01487 -0.28865 -0.27660 -0.06692 0.15634 68 2PY -0.01929 -0.18214 -0.14709 -0.04212 -0.10651 69 2PZ -0.00816 -0.16418 -0.12573 0.02322 0.05878 70 3S 0.26738 -2.62116 -2.09224 -0.95464 2.92626 71 3PX 0.17784 -0.84719 -0.76643 -0.33846 1.42644 72 3PY -0.16185 0.37541 0.22323 -0.07679 -0.59803 73 3PZ 0.15798 -1.37841 -1.23531 -0.43760 1.69697 74 4XX -0.01334 -0.19898 -0.17177 0.01469 0.46114 75 4YY 0.04312 0.19516 0.14112 -0.01733 0.52139 76 4ZZ -0.02473 0.01169 -0.04002 0.01158 0.39093 77 4XY 0.08452 -0.33198 -0.31415 0.07762 -0.00834 78 4XZ -0.00132 -0.35990 -0.34580 -0.05399 0.15197 79 4YZ 0.10921 -0.26987 -0.22205 0.06956 -0.01172 80 8 H 1S 0.08591 -0.13706 -0.10048 0.08416 -0.01776 81 2S 0.01986 -0.20311 -0.21283 -0.07757 0.49974 82 9 C 1S 0.00367 -0.05429 -0.03789 0.00129 -0.08720 83 2S 0.00775 -0.11717 -0.14680 0.15198 0.87238 84 2PX 0.01490 0.28873 0.27667 -0.06709 -0.15771 85 2PY -0.01927 -0.18210 -0.14702 0.04208 -0.10487 86 2PZ 0.00819 0.16407 0.12559 0.02318 -0.05934 87 3S -0.26708 2.62209 2.09318 -0.95822 -2.91875 88 3PX -0.17805 0.84719 0.76642 -0.33984 -1.42619 89 3PY -0.16219 0.37583 0.22344 0.07520 -0.59878 90 3PZ -0.15802 1.37825 1.23527 -0.43939 -1.69758 91 4XX 0.01334 0.19928 0.17200 0.01427 -0.47881 92 4YY -0.04299 -0.19530 -0.14126 -0.01787 -0.53665 93 4ZZ 0.02460 -0.01170 0.03998 0.01127 -0.40768 94 4XY 0.08451 -0.33190 -0.31401 -0.07765 -0.00792 95 4XZ 0.00127 0.36002 0.34588 -0.05425 -0.15256 96 4YZ 0.10921 -0.26974 -0.22194 -0.06949 -0.01159 97 10 H 1S -0.08596 0.13700 0.10043 0.08412 0.01973 98 2S -0.02003 0.20289 0.21261 -0.07834 -0.50294 99 11 H 1S -0.01985 -0.12517 0.16464 -0.01634 0.00025 100 2S 0.04840 -0.11929 -0.09082 0.10160 0.20306 101 12 H 1S 0.01994 0.12522 -0.16466 -0.01648 0.00128 102 2S -0.04838 0.11955 0.09088 0.10130 -0.20590 103 13 O 1S 0.00818 0.00900 0.00164 -0.39383 0.40243 104 2S 0.02829 -0.37875 -0.31964 -0.40211 0.63312 105 2PX 0.02229 0.01392 0.00485 0.04679 -0.04972 106 2PY -0.00404 -0.02349 -0.02240 0.13947 -0.16597 107 2PZ 0.00996 -0.01887 -0.01595 0.04419 -0.03978 108 3S -0.23046 1.26241 1.14349 4.81380 -5.55723 109 3PX -0.00836 -1.19369 -1.04618 -0.11511 0.85405 110 3PY 0.05892 -0.01974 -0.00974 -0.97372 0.86971 111 3PZ 0.01638 -0.65521 -0.58468 -0.16559 0.61537 112 4XX -0.00299 0.35147 0.29792 -1.26877 1.15492 113 4YY 0.03992 -0.25937 -0.24371 -1.17523 1.26338 114 4ZZ 0.00589 0.19240 0.14304 -1.33757 1.37940 115 4XY 0.03966 0.36772 0.32431 -0.09150 -0.14370 116 4XZ -0.03682 0.33573 0.30786 0.08589 -0.24339 117 4YZ 0.02820 0.19802 0.16642 -0.00715 -0.11664 118 14 C 1S -0.00001 0.00002 0.00002 -0.12393 0.00074 119 2S 0.00002 0.00019 0.00014 0.95551 -0.00265 120 2PX -0.00006 -0.00017 -0.00016 0.16550 0.00029 121 2PY 0.05141 0.24402 0.21448 0.00008 0.05151 122 2PZ -0.00003 -0.00006 -0.00006 0.08563 0.00004 123 3S 0.00028 0.00011 0.00022 -2.06871 -0.00803 124 3PX -0.00010 -0.00016 -0.00014 0.78669 0.00188 125 3PY 0.04748 0.62839 0.54868 -0.00004 0.38783 126 3PZ 0.00001 -0.00027 -0.00025 0.18770 0.00191 127 4XX -0.00005 0.00026 0.00022 -0.59083 0.00199 128 4YY 0.00013 -0.00026 -0.00021 -0.37866 0.00242 129 4ZZ -0.00007 0.00011 0.00009 -0.54382 0.00249 130 4XY -0.03207 -0.31402 -0.27743 -0.00009 0.11056 131 4XZ 0.00001 0.00011 0.00009 -0.03179 -0.00047 132 4YZ 0.00779 -0.13874 -0.12372 -0.00001 0.00798 133 15 H 1S 0.00001 -0.00005 -0.00006 0.21768 0.00031 134 2S -0.00001 -0.00001 -0.00003 -0.05423 0.00105 135 16 H 1S -0.00001 -0.00002 -0.00001 0.24394 -0.00002 136 2S -0.00004 0.00014 0.00009 0.04115 0.00038 137 17 O 1S -0.00818 -0.00903 -0.00166 -0.39390 -0.40301 138 2S -0.02814 0.37905 0.31991 -0.40242 -0.63477 139 2PX -0.02232 -0.01400 -0.00492 0.04684 0.04880 140 2PY -0.00409 -0.02350 -0.02240 -0.13948 -0.16618 141 2PZ -0.00995 0.01886 0.01592 0.04423 0.03949 142 3S 0.23003 -1.26278 -1.14400 4.81547 5.56729 143 3PX 0.00829 1.19392 1.04633 -0.11627 -0.85455 144 3PY 0.05893 -0.01981 -0.00983 0.97402 0.87328 145 3PZ -0.01646 0.65488 0.58440 -0.16630 -0.61695 146 4XX 0.00287 -0.35181 -0.29821 -1.26877 -1.15542 147 4YY -0.03981 0.25915 0.24357 -1.17539 -1.26510 148 4ZZ -0.00589 -0.19228 -0.14288 -1.33782 -1.38068 149 4XY 0.03942 0.36775 0.32428 0.09135 -0.14465 150 4XZ 0.03673 -0.33570 -0.30780 0.08602 0.24527 151 4YZ 0.02812 0.19779 0.16620 0.00703 -0.11759 152 18 C 1S 0.00079 0.04249 -0.01458 -0.00348 0.01185 153 2S -0.02989 0.23124 0.15393 0.15326 -0.51655 154 2PX -0.07573 -0.06207 0.06462 -0.01313 -0.00686 155 2PY -0.12483 -0.03617 0.03857 -0.02599 -0.00365 156 2PZ -0.08791 -0.08298 0.04303 -0.02066 0.05043 157 3S -0.15516 -1.84652 0.02509 -0.26473 1.19127 158 3PX -0.49709 -0.57148 -0.12168 -0.15395 0.62572 159 3PY -0.75754 0.29810 0.13978 -0.01260 -0.38896 160 3PZ -0.25134 -0.29549 0.04149 -0.08355 0.13373 161 4XX -0.18916 -0.02223 0.00544 -0.07024 0.16245 162 4YY 0.36474 -0.03040 0.00714 -0.03266 0.20069 163 4ZZ -0.18385 0.05671 -0.13587 -0.05657 0.18048 164 4XY -0.07634 -0.15470 0.18480 -0.01809 0.00131 165 4XZ -0.22086 -0.11094 0.06729 -0.04172 0.05877 166 4YZ -0.09529 -0.12365 0.17069 -0.00165 0.00209 167 19 H 1S -0.01130 0.01639 0.00717 0.00447 -0.00862 168 2S -0.03332 -0.02618 -0.06465 -0.02368 0.18122 169 20 H 1S 0.02208 0.07012 0.10055 0.03221 -0.12320 170 2S 0.02859 0.04623 -0.10959 -0.02989 0.03531 171 21 C 1S -0.00078 -0.04248 0.01455 -0.00352 -0.01623 172 2S 0.02980 -0.23139 -0.15395 0.15405 0.54421 173 2PX 0.07586 0.06208 -0.06466 -0.01322 0.00700 174 2PY -0.12470 -0.03597 0.03839 0.02592 -0.00306 175 2PZ 0.08797 0.08298 -0.04292 -0.02074 -0.05053 176 3S 0.15497 1.84663 -0.02441 -0.26626 -1.17952 177 3PX 0.49744 0.57178 0.12192 -0.15432 -0.62817 178 3PY -0.75681 0.29864 0.13967 0.01241 -0.39012 179 3PZ 0.25238 0.29432 -0.04170 -0.08383 -0.13353 180 4XX 0.18955 0.02266 -0.00576 -0.07062 -0.18017 181 4YY -0.36497 0.02998 -0.00659 -0.03295 -0.21588 182 4ZZ 0.18375 -0.05662 0.13555 -0.05685 -0.19778 183 4XY -0.07584 -0.15449 0.18472 0.01801 0.00101 184 4XZ 0.22105 0.11110 -0.06746 -0.04181 -0.05867 185 4YZ -0.09413 -0.12361 0.17077 0.00160 0.00183 186 22 H 1S -0.02199 -0.07013 -0.10064 0.03226 0.12498 187 2S -0.02846 -0.04653 0.10952 -0.02977 -0.03890 188 23 H 1S 0.01127 -0.01647 -0.00716 0.00458 0.01044 189 2S 0.03328 0.02637 0.06471 -0.02359 -0.18652 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22313 4.28835 4.36076 4.37990 1 1 C 1S -0.19056 0.18102 -0.13461 0.18685 -0.20234 2 2S 1.30605 -0.98103 0.76615 -0.99498 1.24421 3 2PX -0.01547 -0.02948 -0.00635 0.02436 -0.02519 4 2PY -0.05750 0.05010 -0.03795 0.02311 0.15027 5 2PZ -0.00184 -0.11865 0.06635 -0.06863 0.03137 6 3S 0.41625 -0.86475 0.39961 -0.66176 0.30940 7 3PX 0.04936 0.03766 0.01653 -0.04640 0.23237 8 3PY 0.06810 -0.04934 -0.01281 0.00420 -0.07455 9 3PZ 0.07044 0.23240 -0.07172 0.11532 0.35751 10 4XX -0.74289 0.69627 -0.51540 0.71004 -0.77979 11 4YY -0.70443 0.61102 -0.47260 0.63492 -0.97420 12 4ZZ -0.76457 0.75251 -0.54247 0.71565 -0.76560 13 4XY -0.00400 -0.02515 -0.00242 0.01245 -0.02188 14 4XZ -0.01050 0.01211 -0.02128 0.03391 0.00286 15 4YZ 0.00289 -0.04892 0.01548 0.00418 0.01325 16 2 C 1S -0.10302 -0.11086 0.00687 0.03349 -0.19998 17 2S 0.62697 0.56245 -0.06281 -0.05425 0.75411 18 2PX -0.02053 -0.05662 -0.00889 -0.00106 -0.02357 19 2PY -0.04698 0.03482 -0.02487 0.01994 0.05256 20 2PZ 0.05410 -0.12199 0.04167 -0.05485 0.08293 21 3S 0.23094 0.59133 -0.18223 -0.07823 1.41698 22 3PX -0.02568 0.18219 0.07249 -0.08905 -0.07488 23 3PY -0.02205 -0.05965 -0.00166 0.01338 -0.66005 24 3PZ -0.05935 0.21479 0.05941 0.09827 0.04549 25 4XX -0.35644 -0.33478 0.04006 0.04493 -0.69545 26 4YY -0.40465 -0.44918 0.03302 0.12047 -0.64430 27 4ZZ -0.28396 -0.45918 0.10177 0.00900 -0.55388 28 4XY 0.03067 0.04272 -0.02453 0.02971 0.02060 29 4XZ 0.07404 0.01766 0.01908 0.00578 0.10653 30 4YZ -0.00650 0.11337 -0.04771 0.03090 -0.03342 31 3 C 1S -0.10299 -0.11079 0.00694 0.03316 0.19946 32 2S 0.63806 0.56333 -0.06360 -0.05268 -0.75076 33 2PX -0.02036 -0.05657 -0.00897 -0.00104 0.02358 34 2PY 0.04706 -0.03496 0.02496 -0.01998 0.05229 35 2PZ 0.05329 -0.12202 0.04171 -0.05444 -0.08309 36 3S 0.19974 0.58750 -0.18158 -0.07709 -1.41362 37 3PX -0.02673 0.18222 0.07284 -0.08894 0.07512 38 3PY 0.00339 0.05776 0.00223 -0.01320 -0.65979 39 3PZ -0.05864 0.21438 0.05968 0.09860 -0.04514 40 4XX -0.35976 -0.33482 0.04040 0.04361 0.69312 41 4YY -0.40748 -0.44950 0.03355 0.11926 0.64224 42 4ZZ -0.28809 -0.45928 0.10216 0.00820 0.55149 43 4XY -0.03079 -0.04262 0.02454 -0.02959 0.02056 44 4XZ 0.07208 0.01755 0.01911 0.00592 -0.10673 45 4YZ 0.00642 -0.11336 0.04787 -0.03072 -0.03371 46 4 C 1S -0.18999 0.18115 -0.13470 0.18608 0.20268 47 2S 1.29904 -0.98222 0.76696 -0.99033 -1.24614 48 2PX -0.01635 -0.02947 -0.00632 0.02437 0.02501 49 2PY 0.05800 -0.05012 0.03795 -0.02365 0.15004 50 2PZ -0.00313 -0.11871 0.06642 -0.06841 -0.03185 51 3S 0.43923 -0.86227 0.39898 -0.65806 -0.31117 52 3PX 0.04705 0.03703 0.01633 -0.04629 -0.23229 53 3PY -0.06156 0.05009 0.01285 -0.00308 -0.07501 54 3PZ 0.05917 0.23073 -0.07134 0.11527 -0.35711 55 4XX -0.74132 0.69664 -0.51571 0.70716 0.78116 56 4YY -0.69908 0.61205 -0.47318 0.63118 0.97547 57 4ZZ -0.76008 0.75317 -0.54296 0.71264 0.76716 58 4XY 0.00397 0.02525 0.00233 -0.01235 -0.02211 59 4XZ -0.00975 0.01211 -0.02130 0.03391 -0.00273 60 4YZ -0.00224 0.04917 -0.01565 -0.00420 0.01324 61 5 H 1S 0.07623 -0.05785 0.06023 -0.09002 0.04484 62 2S -0.19545 0.08298 -0.09689 0.16709 -0.26620 63 6 H 1S 0.07560 -0.05790 0.06033 -0.08977 -0.04497 64 2S -0.19213 0.08353 -0.09693 0.16656 0.26654 65 7 C 1S -0.18407 0.10053 0.09067 -0.27577 -0.12037 66 2S 1.21824 -0.54804 -0.32845 1.45099 0.95973 67 2PX -0.05759 0.00597 0.00600 -0.02189 -0.01409 68 2PY -0.07434 0.05444 -0.01799 -0.04598 0.08730 69 2PZ -0.02693 -0.00184 0.03051 -0.09483 -0.02045 70 3S 0.31959 -0.35789 -0.20647 1.13117 0.45521 71 3PX -0.02502 0.20302 -0.06658 -0.03566 0.26313 72 3PY 0.03454 -0.09913 0.20211 0.04221 0.02968 73 3PZ -0.09907 0.15468 -0.12821 0.20000 -0.05416 74 4XX -0.76316 0.37104 0.27119 -1.08508 -0.58741 75 4YY -0.67133 0.34376 0.26092 -0.94474 -0.65298 76 4ZZ -0.74386 0.40152 0.32058 -1.06007 -0.53496 77 4XY -0.02134 0.03175 0.01096 -0.03343 -0.03563 78 4XZ -0.03475 0.05181 -0.02881 -0.05813 -0.01308 79 4YZ 0.00130 0.01906 -0.02273 0.00507 -0.00501 80 8 H 1S 0.08571 -0.01540 -0.08033 0.09931 0.05378 81 2S -0.18483 0.25245 -0.01524 -0.23722 -0.12471 82 9 C 1S -0.18200 0.10065 0.09059 -0.27583 0.12002 83 2S 1.19751 -0.54927 -0.32805 1.45181 -0.95755 84 2PX -0.05385 0.00633 0.00602 -0.02182 0.01397 85 2PY 0.07686 -0.05431 0.01793 0.04587 0.08730 86 2PZ -0.02558 -0.00169 0.03051 -0.09471 0.02022 87 3S 0.38810 -0.35132 -0.20561 1.13177 -0.45468 88 3PX 0.00871 0.20651 -0.06644 -0.03509 -0.26318 89 3PY -0.02061 0.10022 -0.20165 -0.04271 0.03026 90 3PZ -0.05868 0.15854 -0.12824 0.19977 0.05444 91 4XX -0.75177 0.37178 0.27092 -1.08547 0.58585 92 4YY -0.65855 0.34441 0.26060 -0.94522 0.65174 93 4ZZ -0.73415 0.40208 0.32027 -1.06041 0.53352 94 4XY 0.02152 -0.03172 -0.01099 0.03352 -0.03562 95 4XZ -0.03111 0.05214 -0.02876 -0.05812 0.01297 96 4YZ -0.00111 -0.01901 0.02272 -0.00520 -0.00506 97 10 H 1S 0.08530 -0.01537 -0.08030 0.09931 -0.05352 98 2S -0.17291 0.25348 -0.01521 -0.23764 0.12474 99 11 H 1S 0.05967 0.04745 0.00780 -0.02029 -0.08240 100 2S -0.08934 -0.12429 0.01710 0.03323 -0.05252 101 12 H 1S 0.05963 0.04751 0.00790 -0.02039 0.08246 102 2S -0.08460 -0.12376 0.01687 0.03349 0.05207 103 13 O 1S -0.03540 0.02714 0.08771 0.05950 0.09836 104 2S -0.08471 0.07079 -0.03061 0.03463 0.08386 105 2PX -0.04447 0.03063 0.04026 -0.03310 -0.03981 106 2PY 0.01293 -0.00954 -0.06798 -0.05889 -0.05582 107 2PZ -0.01319 0.00794 0.01270 -0.02922 -0.01994 108 3S 0.58908 -0.50179 -0.92881 -0.87101 -1.11689 109 3PX -0.02454 0.04502 0.04704 0.07112 0.00064 110 3PY -0.18049 0.13590 -0.07231 0.02196 0.12709 111 3PZ -0.08219 0.05732 0.05942 -0.04056 0.01675 112 4XX -0.05930 0.04906 0.32256 0.29584 0.36392 113 4YY -0.10987 0.09393 0.51924 0.26030 0.33378 114 4ZZ -0.08531 0.06817 0.22714 0.23699 0.36669 115 4XY 0.04774 -0.04957 -0.18213 -0.03610 0.02543 116 4XZ 0.08511 -0.05282 0.02579 0.12295 0.04404 117 4YZ 0.04775 -0.03475 -0.07204 0.03686 0.02142 118 14 C 1S 0.06782 -0.06129 -0.42861 -0.17074 -0.00024 119 2S -0.26725 0.31170 2.39260 1.13164 0.00150 120 2PX 0.01375 0.00844 0.14970 0.07006 0.00015 121 2PY -0.00062 -0.00005 -0.00009 -0.00006 0.00601 122 2PZ 0.00854 -0.01777 0.07131 0.00907 -0.00001 123 3S -0.74326 0.52708 2.26317 0.82221 0.00129 124 3PX 0.18685 -0.12204 -0.01971 0.02600 -0.00013 125 3PY -0.00443 -0.00046 -0.00002 -0.00022 0.17739 126 3PZ 0.13626 0.02830 -0.14139 0.17685 0.00038 127 4XX 0.20181 -0.22566 -1.67869 -0.75767 -0.00107 128 4YY 0.24006 -0.23735 -1.86087 -0.78539 -0.00108 129 4ZZ 0.23516 -0.22854 -1.60924 -0.67932 -0.00097 130 4XY -0.00129 -0.00012 0.00010 -0.00001 0.03132 131 4XZ -0.03823 0.01925 -0.03404 -0.05072 -0.00004 132 4YZ -0.00008 -0.00001 0.00007 0.00001 0.01152 133 15 H 1S 0.02021 0.01056 0.05896 0.05651 0.00012 134 2S 0.08289 -0.03961 -0.53075 -0.14946 -0.00014 135 16 H 1S 0.00299 -0.00873 0.09799 0.01489 0.00000 136 2S 0.05667 -0.11181 -0.43839 -0.26354 -0.00047 137 17 O 1S -0.02603 0.02810 0.08771 0.05983 -0.09831 138 2S -0.06973 0.07236 -0.03072 0.03493 -0.08393 139 2PX -0.04558 0.03043 0.04016 -0.03325 0.03982 140 2PY -0.00908 0.00994 0.06787 0.05899 -0.05570 141 2PZ -0.01409 0.00782 0.01262 -0.02926 0.01995 142 3S 0.45880 -0.51509 -0.92869 -0.87464 1.11613 143 3PX -0.00437 0.04719 0.04692 0.07136 -0.00082 144 3PY 0.16005 -0.13789 0.07221 -0.02250 0.12711 145 3PZ -0.06763 0.05877 0.05943 -0.04030 -0.01716 146 4XX -0.03248 0.05178 0.32236 0.29692 -0.36352 147 4YY -0.08052 0.09702 0.51929 0.26137 -0.33340 148 4ZZ -0.05326 0.07149 0.22705 0.23810 -0.36647 149 4XY -0.04434 0.04989 0.18205 0.03610 0.02560 150 4XZ 0.07935 -0.05335 0.02571 0.12283 -0.04381 151 4YZ -0.04496 0.03499 0.07195 -0.03681 0.02138 152 18 C 1S -0.16687 -0.27402 -0.01263 0.03675 -0.14527 153 2S 1.06516 1.43573 0.08067 -0.21125 0.92024 154 2PX 0.00390 -0.02896 -0.00405 0.03262 -0.03204 155 2PY -0.02769 -0.00366 -0.00604 0.00002 0.04600 156 2PZ -0.00070 -0.01933 0.01524 -0.02702 -0.00128 157 3S 0.43799 1.15907 0.14677 -0.11203 0.17790 158 3PX -0.09423 0.06433 0.03731 -0.07564 -0.10594 159 3PY 0.04287 0.08268 0.05308 -0.01169 0.05369 160 3PZ -0.04984 0.02856 -0.03536 0.11945 -0.31056 161 4XX -0.67272 -1.04115 -0.04532 0.13829 -0.57931 162 4YY -0.58148 -0.90630 -0.04685 0.13079 -0.66175 163 4ZZ -0.66747 -1.02877 -0.05446 0.14379 -0.54303 164 4XY 0.00555 0.02546 0.00110 -0.01230 0.02353 165 4XZ -0.00044 0.03202 -0.01156 0.01202 0.02706 166 4YZ 0.00884 0.00791 0.00243 -0.00571 0.03026 167 19 H 1S 0.06821 0.08777 -0.00117 -0.02111 0.08574 168 2S -0.19452 -0.25785 0.00881 -0.04909 -0.15882 169 20 H 1S 0.06791 0.07189 -0.00422 0.00015 0.02480 170 2S -0.15198 -0.27604 -0.06139 0.13355 -0.20261 171 21 C 1S -0.16647 -0.27388 -0.01267 0.03697 0.14577 172 2S 1.05219 1.43376 0.08133 -0.21291 -0.92292 173 2PX 0.00367 -0.02894 -0.00405 0.03257 0.03216 174 2PY 0.02779 0.00365 0.00606 -0.00005 0.04598 175 2PZ 0.00047 -0.01924 0.01522 -0.02696 0.00134 176 3S 0.46550 1.16162 0.14621 -0.11328 -0.18090 177 3PX -0.07918 0.06565 0.03712 -0.07494 0.10580 178 3PY -0.03363 -0.08156 -0.05365 0.01193 0.05444 179 3PZ -0.04696 0.02937 -0.03554 0.11941 0.31003 180 4XX -0.66843 -1.04020 -0.04561 0.13920 0.58131 181 4YY -0.57621 -0.90540 -0.04719 0.13194 0.66355 182 4ZZ -0.66276 -1.02795 -0.05473 0.14484 0.54501 183 4XY -0.00560 -0.02544 -0.00112 0.01229 0.02338 184 4XZ 0.00095 0.03221 -0.01163 0.01213 -0.02698 185 4YZ -0.00903 -0.00810 -0.00246 0.00566 0.02987 186 22 H 1S 0.06490 0.07166 -0.00415 -0.00001 -0.02486 187 2S -0.15114 -0.27574 -0.06154 0.13389 0.20300 188 23 H 1S 0.06807 0.08761 -0.00110 -0.02106 -0.08585 189 2S -0.18996 -0.25739 0.00869 -0.04863 0.15932 186 187 188 189 V V V V Eigenvalues -- 4.44863 4.50900 4.60326 4.87095 1 1 C 1S 0.01495 0.22755 -0.18754 -0.02369 2 2S -0.07554 -1.10099 0.87609 0.19550 3 2PX -0.03168 -0.02200 0.00761 0.03089 4 2PY 0.08329 -0.08456 0.07776 -0.04052 5 2PZ -0.11334 -0.12285 0.10406 0.02177 6 3S -0.55736 -2.39757 1.65069 2.53707 7 3PX 0.04373 0.12152 -0.00182 -0.46827 8 3PY -0.08305 0.40562 -0.52407 -0.14118 9 3PZ 0.17990 0.68127 -0.22411 -1.21935 10 4XX 0.06791 0.82427 -0.66262 -0.08860 11 4YY 0.09296 1.03164 -0.86143 -0.19240 12 4ZZ 0.17038 0.86959 -0.71328 -0.20375 13 4XY -0.02646 -0.03961 -0.02513 0.04580 14 4XZ 0.03539 0.02951 -0.03318 -0.02870 15 4YZ -0.13434 -0.09317 0.08397 0.13410 16 2 C 1S -0.32465 -0.08632 0.02283 0.39278 17 2S 1.72474 0.30613 -0.54949 -0.87412 18 2PX -0.00028 -0.02475 0.00166 0.04552 19 2PY 0.10195 0.06429 -0.03225 -0.21927 20 2PZ -0.01366 -0.08250 0.04371 0.00585 21 3S 2.16551 0.90409 -0.12062 -5.51903 22 3PX 0.01944 0.15461 0.31082 -0.05299 23 3PY -0.23833 -0.30458 0.00241 2.02370 24 3PZ -0.10250 0.27113 0.03774 -0.03812 25 4XX -1.23386 -0.21805 0.24213 1.19498 26 4YY -1.24309 -0.31338 0.19306 1.21163 27 4ZZ -1.34349 -0.40413 0.32754 1.30186 28 4XY -0.03547 0.04847 -0.05221 0.04600 29 4XZ -0.10960 0.03181 0.03957 0.05675 30 4YZ 0.01703 0.10891 -0.02973 -0.00112 31 3 C 1S -0.32523 0.08586 -0.02317 -0.39277 32 2S 1.72641 -0.30418 0.55152 0.87347 33 2PX -0.00028 0.02466 -0.00175 -0.04514 34 2PY -0.10213 0.06428 -0.03239 -0.21920 35 2PZ -0.01349 0.08249 -0.04361 -0.00569 36 3S 2.16991 -0.90080 0.12230 5.51962 37 3PX 0.01960 -0.15392 -0.31130 0.05178 38 3PY 0.23971 -0.30470 0.00201 2.02288 39 3PZ -0.10243 -0.27109 -0.03788 0.03590 40 4XX -1.23570 0.21637 -0.24361 -1.19461 41 4YY -1.24489 0.31193 -0.19451 -1.21156 42 4ZZ -1.34499 0.40239 -0.32889 -1.30154 43 4XY 0.03535 0.04849 -0.05221 0.04591 44 4XZ -0.10935 -0.03211 -0.03951 -0.05698 45 4YZ -0.01734 0.10902 -0.02990 -0.00127 46 4 C 1S 0.01462 -0.22787 0.18749 0.02358 47 2S -0.07368 1.10239 -0.87598 -0.19511 48 2PX -0.03171 0.02202 -0.00772 -0.03076 49 2PY -0.08371 -0.08454 0.07756 -0.04061 50 2PZ -0.11326 0.12299 -0.10419 -0.02164 51 3S -0.55724 2.39802 -1.65068 -2.53638 52 3PX 0.04428 -0.12192 0.00239 0.46795 53 3PY 0.08375 0.40521 -0.52370 -0.13929 54 3PZ 0.18093 -0.68189 0.22446 1.21899 55 4XX 0.06661 -0.82534 0.66249 0.08816 56 4YY 0.09164 -1.03285 0.86142 0.19231 57 4ZZ 0.16905 -0.87048 0.71310 0.20314 58 4XY 0.02660 -0.03933 -0.02530 0.04570 59 4XZ 0.03529 -0.02936 0.03318 0.02860 60 4YZ 0.13446 -0.09282 0.08395 0.13418 61 5 H 1S 0.02601 -0.05773 0.05292 0.00959 62 2S 0.00611 0.02996 -0.10343 0.20104 63 6 H 1S 0.02605 0.05795 -0.05288 -0.00948 64 2S 0.00557 -0.03008 0.10350 -0.20083 65 7 C 1S 0.03347 0.04686 0.31055 -0.18565 66 2S 0.05331 -0.23279 -1.25836 0.07102 67 2PX -0.01421 -0.00474 -0.00584 0.07542 68 2PY -0.01678 -0.02113 -0.14753 0.04645 69 2PZ 0.00963 -0.02950 0.10666 -0.04505 70 3S -0.59169 -0.11509 -3.68907 4.80495 71 3PX -0.01234 0.53488 -0.13453 0.43922 72 3PY -0.09422 -0.21271 0.93522 -1.07389 73 3PZ -0.24084 0.51624 -0.73587 1.72959 74 4XX 0.03721 0.17896 1.10310 -0.39225 75 4YY 0.07303 0.23436 1.31668 -0.58760 76 4ZZ 0.07138 0.17664 1.09311 -0.47004 77 4XY 0.02966 0.01094 -0.00410 0.00301 78 4XZ 0.01258 0.05359 0.02105 0.01961 79 4YZ -0.01694 0.02533 0.05669 -0.02249 80 8 H 1S 0.02198 0.08365 -0.05171 -0.00405 81 2S -0.00250 0.33575 0.08712 0.23179 82 9 C 1S 0.03369 -0.04629 -0.31073 0.18591 83 2S 0.05295 0.23047 1.25917 -0.07141 84 2PX -0.01398 0.00462 0.00586 -0.07538 85 2PY 0.01688 -0.02110 -0.14752 0.04660 86 2PZ 0.00971 0.02979 -0.10661 0.04510 87 3S -0.59337 0.11134 3.69027 -4.80732 88 3PX -0.01109 -0.53503 0.13459 -0.43919 89 3PY 0.09385 -0.21268 0.93531 -1.07480 90 3PZ -0.24075 -0.51727 0.73528 -1.72945 91 4XX 0.03772 -0.17689 -1.10379 0.39288 92 4YY 0.07385 -0.23253 -1.31723 0.58822 93 4ZZ 0.07199 -0.17453 -1.09380 0.47093 94 4XY -0.02965 0.01082 -0.00410 0.00299 95 4XZ 0.01279 -0.05354 -0.02106 -0.01945 96 4YZ 0.01694 0.02541 0.05688 -0.02250 97 10 H 1S 0.02197 -0.08380 0.05166 0.00393 98 2S -0.00205 -0.33525 -0.08748 -0.23137 99 11 H 1S 0.06105 -0.02977 0.02738 0.05769 100 2S -0.29869 0.01787 -0.01196 0.08126 101 12 H 1S 0.06091 0.02982 -0.02729 -0.05781 102 2S -0.29861 -0.01839 0.01146 -0.08179 103 13 O 1S -0.05028 -0.00633 -0.07057 0.14311 104 2S -0.11614 0.04373 -0.10889 0.38776 105 2PX 0.01290 0.02072 0.03438 -0.04986 106 2PY 0.01940 0.01541 0.04152 -0.05874 107 2PZ 0.01893 -0.00462 0.03697 -0.02490 108 3S 0.80915 -0.22194 1.35846 -2.85286 109 3PX -0.10624 0.10646 -0.14816 0.66255 110 3PY -0.15847 0.03345 -0.16442 0.41660 111 3PZ -0.09123 0.11118 -0.05952 0.29677 112 4XX -0.14968 -0.06189 -0.26252 0.37534 113 4YY -0.12407 -0.02502 -0.25055 0.46341 114 4ZZ -0.18408 -0.04072 -0.27981 0.50502 115 4XY -0.01548 -0.02516 -0.05490 -0.03120 116 4XZ 0.01561 -0.02940 -0.11925 -0.01069 117 4YZ -0.00831 -0.02753 -0.03853 -0.01418 118 14 C 1S -0.04517 0.00014 -0.00006 -0.00006 119 2S 0.21438 -0.00082 0.00021 0.00022 120 2PX 0.05543 -0.00001 -0.00001 0.00015 121 2PY -0.00001 0.00103 -0.02509 0.05383 122 2PZ 0.00667 0.00003 0.00001 -0.00002 123 3S -0.03186 -0.00172 0.00072 0.00003 124 3PX 0.02937 0.00043 -0.00015 -0.00015 125 3PY -0.00017 -0.06124 -0.10484 0.04682 126 3PZ 0.10203 -0.00017 -0.00012 0.00032 127 4XX -0.18208 0.00057 -0.00019 -0.00024 128 4YY -0.15450 0.00067 -0.00019 -0.00031 129 4ZZ -0.17177 0.00054 -0.00020 -0.00023 130 4XY -0.00005 0.00815 -0.02060 0.02146 131 4XZ 0.00265 0.00002 0.00001 0.00000 132 4YZ -0.00001 -0.01136 0.00285 0.00297 133 15 H 1S 0.04391 0.00000 -0.00002 0.00008 134 2S -0.00086 0.00007 -0.00008 0.00011 135 16 H 1S 0.01819 0.00009 -0.00002 -0.00001 136 2S -0.07052 0.00031 -0.00003 -0.00020 137 17 O 1S -0.04997 0.00597 0.07067 -0.14316 138 2S -0.11559 -0.04438 0.10904 -0.38796 139 2PX 0.01279 -0.02059 -0.03440 0.04987 140 2PY -0.01925 0.01521 0.04155 -0.05883 141 2PZ 0.01893 0.00468 -0.03697 0.02492 142 3S 0.80530 0.22765 -1.35993 2.85377 143 3PX -0.10576 -0.10703 0.14819 -0.66255 144 3PY 0.15777 0.03434 -0.16474 0.41718 145 3PZ -0.09093 -0.11112 0.05952 -0.29670 146 4XX -0.14882 0.06062 0.26296 -0.37556 147 4YY -0.12305 0.02382 0.25083 -0.46330 148 4ZZ -0.18298 0.03940 0.28013 -0.50533 149 4XY 0.01562 -0.02522 -0.05486 -0.03117 150 4XZ 0.01540 0.02923 0.11932 0.01062 151 4YZ 0.00839 -0.02741 -0.03857 -0.01407 152 18 C 1S 0.15526 -0.29129 -0.11645 -0.17104 153 2S -0.79311 1.32733 0.58067 0.43158 154 2PX 0.05400 -0.05422 -0.04237 0.02026 155 2PY 0.02481 0.05011 0.01608 -0.00943 156 2PZ 0.05706 -0.03208 -0.00605 -0.00112 157 3S -1.21457 2.29782 1.01271 3.92833 158 3PX -0.17611 0.15606 0.15113 0.65357 159 3PY -0.10609 -0.32364 -0.04790 -0.64125 160 3PZ -0.15377 -0.00266 -0.05632 0.75043 161 4XX 0.63585 -1.02428 -0.43240 -0.51985 162 4YY 0.53520 -1.17907 -0.50528 -0.59587 163 4ZZ 0.65670 -1.01198 -0.42288 -0.54987 164 4XY 0.08117 -0.00030 -0.03827 -0.09694 165 4XZ 0.08038 0.02243 -0.03033 -0.06898 166 4YZ 0.07671 -0.02081 0.00179 -0.09887 167 19 H 1S -0.00558 0.02204 0.00315 -0.13581 168 2S 0.14829 -0.27641 -0.04641 -0.15726 169 20 H 1S -0.01558 -0.01872 -0.01556 -0.11011 170 2S 0.16987 -0.32372 -0.21082 -0.09247 171 21 C 1S 0.15449 0.29151 0.11676 0.17097 172 2S -0.78901 -1.32827 -0.58197 -0.43135 173 2PX 0.05389 0.05428 0.04249 -0.02024 174 2PY -0.02489 0.05017 0.01613 -0.00948 175 2PZ 0.05701 0.03212 0.00606 0.00103 176 3S -1.21041 -2.29959 -1.01498 -3.92783 177 3PX -0.17619 -0.15618 -0.15148 -0.65388 178 3PY 0.10629 -0.32364 -0.04767 -0.64246 179 3PZ -0.15447 0.00271 0.05639 -0.74854 180 4XX 0.63327 1.02511 0.43362 0.51968 181 4YY 0.53162 1.17977 0.50623 0.59530 182 4ZZ 0.65392 1.01294 0.42408 0.54990 183 4XY -0.08108 -0.00051 -0.03833 -0.09697 184 4XZ 0.08062 -0.02236 0.03042 0.06920 185 4YZ -0.07642 -0.02126 0.00157 -0.09877 186 22 H 1S -0.01551 0.01869 0.01552 0.11004 187 2S 0.16880 0.32372 0.21133 0.09279 188 23 H 1S -0.00543 -0.02201 -0.00319 0.13588 189 2S 0.14770 0.27673 0.04666 0.15702 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32756 3 2PX 0.00140 -0.00251 0.35513 4 2PY -0.00096 -0.00037 -0.00139 0.41443 5 2PZ -0.00131 -0.00543 0.03125 -0.00022 0.40212 6 3S -0.15830 0.24227 -0.00288 -0.01316 0.04226 7 3PX -0.00114 0.00315 0.21933 -0.01070 -0.03526 8 3PY -0.00252 0.01346 -0.02694 0.13646 0.00081 9 3PZ -0.00982 0.03047 -0.04208 0.01213 0.12271 10 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00346 11 4YY -0.01694 -0.00309 -0.00127 -0.01322 0.00405 12 4ZZ -0.01781 -0.00166 0.00662 0.01343 -0.00168 13 4XY -0.00134 0.00253 0.00125 0.00161 0.00728 14 4XZ -0.00350 0.00742 -0.00288 0.00739 0.00685 15 4YZ -0.00175 0.00281 0.00874 0.00076 0.01435 16 2 C 1S 0.01820 -0.03656 0.01019 -0.03656 0.07345 17 2S -0.03388 0.06338 -0.01987 0.07628 -0.14778 18 2PX -0.01249 0.02892 0.18251 0.00841 -0.12430 19 2PY 0.03910 -0.07801 -0.00823 -0.05051 0.15351 20 2PZ -0.06922 0.14405 -0.15749 0.15675 -0.18259 21 3S -0.01204 0.03991 -0.00242 0.05271 -0.16229 22 3PX 0.00123 -0.00104 0.13406 -0.00026 -0.05753 23 3PY 0.01122 -0.02912 -0.01790 -0.00604 0.06272 24 3PZ -0.01451 0.03847 -0.08770 0.07184 -0.04947 25 4XX 0.00274 -0.00570 0.00647 -0.00276 0.00709 26 4YY 0.00162 -0.00338 0.00019 -0.01231 0.00175 27 4ZZ -0.00434 0.00759 -0.00512 0.00899 0.00394 28 4XY 0.00115 -0.00233 -0.00458 0.00025 0.00387 29 4XZ -0.00133 0.00237 0.01199 0.00174 -0.00222 30 4YZ 0.00435 -0.00870 0.00393 0.00307 0.00980 31 3 C 1S -0.00341 0.00805 -0.00517 -0.01241 -0.00306 32 2S 0.00799 -0.01931 0.01247 0.03303 0.00918 33 2PX 0.00012 0.00051 -0.02110 -0.00145 0.00884 34 2PY 0.01144 -0.02692 0.00681 0.03370 0.00518 35 2PZ 0.00945 -0.03037 0.01519 0.03576 0.01471 36 3S 0.00707 -0.01924 0.03010 0.02496 0.04785 37 3PX 0.00155 -0.00071 -0.03302 0.01267 0.01348 38 3PY 0.00344 -0.00956 0.01635 -0.00504 0.00177 39 3PZ 0.00614 -0.01690 0.02824 0.02796 0.01866 40 4XX 0.00018 -0.00032 -0.00004 0.00146 0.00054 41 4YY -0.00185 0.00429 0.00019 -0.00990 -0.00142 42 4ZZ 0.00103 -0.00218 -0.00230 0.00350 0.00132 43 4XY -0.00017 0.00048 0.00265 -0.00131 -0.00153 44 4XZ 0.00043 -0.00068 0.00707 0.00077 -0.00333 45 4YZ -0.00122 0.00226 -0.00036 -0.00716 -0.00061 46 4 C 1S 0.01657 -0.03200 0.00528 0.07761 -0.00245 47 2S -0.03200 0.05429 -0.00501 -0.16009 0.00897 48 2PX 0.00535 -0.00516 0.15912 0.00498 -0.06116 49 2PY -0.07761 0.16010 -0.00455 -0.31360 0.00729 50 2PZ -0.00237 0.00882 -0.06114 -0.00702 0.03633 51 3S -0.00528 0.03319 -0.06253 -0.12727 -0.01558 52 3PX 0.00337 -0.00534 0.10964 -0.00891 -0.03494 53 3PY -0.01369 0.04242 -0.01065 -0.09236 0.00480 54 3PZ 0.00239 -0.01066 -0.02029 -0.02052 0.04579 55 4XX 0.00227 -0.00499 0.00124 0.00696 0.00063 56 4YY -0.00698 0.01226 0.00004 -0.00598 -0.00108 57 4ZZ 0.00297 -0.00672 0.00035 0.01109 -0.00036 58 4XY -0.00004 0.00009 0.01330 -0.00060 0.00048 59 4XZ 0.00043 -0.00120 0.00054 0.00204 -0.00043 60 4YZ -0.00024 -0.00027 0.00001 0.00123 0.01310 61 5 H 1S -0.06046 0.11437 0.10762 0.13148 0.20422 62 2S -0.01306 0.02613 0.10357 0.11590 0.18739 63 6 H 1S 0.01228 -0.02561 -0.00304 0.04305 -0.02283 64 2S 0.01413 -0.02480 -0.01692 0.08406 -0.04852 65 7 C 1S -0.00147 0.00122 0.00411 -0.00076 -0.00341 66 2S 0.00106 -0.00454 -0.01445 0.00062 0.01438 67 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02130 68 2PY 0.00050 -0.00143 -0.00664 0.00325 0.00219 69 2PZ 0.00468 -0.01528 -0.00157 0.00048 0.01565 70 3S 0.00628 0.00377 -0.02064 0.00925 -0.00715 71 3PX -0.00386 0.01646 0.02049 -0.00478 -0.03436 72 3PY 0.00121 -0.01053 0.00788 -0.00269 0.01735 73 3PZ 0.00700 -0.00537 -0.00981 0.00209 -0.00170 74 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 75 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 76 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00155 77 4XY 0.00007 0.00025 -0.00514 0.00108 0.00182 78 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00302 79 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 80 8 H 1S -0.00108 0.00302 -0.02316 0.00382 0.00499 81 2S -0.00148 0.00769 -0.03343 0.00291 -0.00290 82 9 C 1S -0.00081 0.00203 0.00962 -0.00215 -0.00592 83 2S 0.00108 -0.00181 -0.02494 0.00411 0.01177 84 2PX -0.00283 0.00628 0.07958 -0.01583 -0.04178 85 2PY 0.00030 -0.00018 0.00867 -0.00475 -0.00046 86 2PZ 0.00256 -0.00486 -0.07390 0.01327 0.03682 87 3S 0.00322 -0.01718 -0.02587 0.00655 0.04044 88 3PX -0.00175 0.00019 0.07625 -0.02016 -0.03050 89 3PY 0.00071 -0.00701 0.03389 -0.00769 -0.00100 90 3PZ 0.00133 -0.00757 -0.04357 0.00502 0.03446 91 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 92 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 93 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 94 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 95 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 96 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 97 10 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 98 2S -0.00046 -0.00318 0.04093 -0.01067 -0.01042 99 11 H 1S -0.00834 0.01853 -0.00152 -0.03521 -0.00163 100 2S -0.01169 0.02553 0.00353 -0.06912 -0.01167 101 12 H 1S 0.01202 -0.02505 -0.00094 -0.03528 0.02661 102 2S 0.01331 -0.02557 -0.00971 -0.07176 0.04543 103 13 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 104 2S 0.00099 -0.00335 -0.01490 -0.00050 0.00319 105 2PX -0.00076 0.01200 0.02455 0.00147 -0.00916 106 2PY -0.00049 0.00000 0.00755 -0.00366 -0.00454 107 2PZ -0.00063 -0.01548 -0.01403 -0.00533 -0.00170 108 3S -0.00251 -0.00867 -0.03774 -0.00003 0.02600 109 3PX 0.00044 0.00850 0.01224 0.00192 -0.00782 110 3PY 0.00028 0.00156 0.01624 -0.00301 -0.01027 111 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00548 112 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 113 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 114 4ZZ -0.00011 0.00126 0.00154 0.00018 -0.00168 115 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 116 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 117 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00008 118 14 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00129 119 2S 0.00045 -0.00093 -0.01070 0.00231 0.00344 120 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 121 2PY 0.00002 0.00104 0.01260 -0.00062 -0.00512 122 2PZ 0.00044 0.00038 -0.00407 -0.00065 -0.00103 123 3S 0.00163 -0.00175 -0.00663 0.00142 0.00526 124 3PX -0.00074 0.00010 -0.02491 0.00073 0.00664 125 3PY -0.00013 0.00005 0.01586 -0.00147 -0.00356 126 3PZ 0.00020 -0.00051 -0.00434 -0.00234 -0.00295 127 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 128 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 129 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 130 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 131 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 132 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 133 15 H 1S -0.00043 -0.00223 0.00288 -0.00129 -0.00121 134 2S -0.00064 -0.00290 0.02266 -0.00475 -0.01121 135 16 H 1S 0.00050 0.00107 -0.00437 0.00073 0.00111 136 2S 0.00031 0.00287 0.01398 0.00268 -0.00045 137 17 O 1S 0.00017 -0.00032 -0.00064 -0.00007 0.00055 138 2S 0.00030 -0.00040 0.00314 -0.00067 -0.00034 139 2PX 0.00063 0.00049 -0.02007 0.00058 0.01189 140 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 141 2PZ -0.00118 0.00071 0.02971 -0.00331 -0.01573 142 3S -0.00277 0.00563 -0.00737 0.00386 -0.00663 143 3PX 0.00096 -0.00147 -0.01782 0.00060 0.01388 144 3PY -0.00088 0.00020 -0.00989 0.00306 0.00115 145 3PZ -0.00123 0.00052 0.03368 -0.00485 -0.01599 146 4XX 0.00038 -0.00036 -0.00241 0.00028 0.00143 147 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 148 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 149 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 150 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 151 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 152 18 C 1S -0.00306 0.00583 -0.00800 0.00176 -0.01007 153 2S 0.00645 -0.01547 0.01868 -0.00609 0.02653 154 2PX 0.00664 -0.01796 -0.01459 -0.00153 0.04034 155 2PY 0.00145 -0.00336 0.00706 0.00385 0.00508 156 2PZ 0.01299 -0.03365 0.02312 -0.01217 0.03952 157 3S 0.00807 -0.01543 0.07167 0.00873 0.03255 158 3PX 0.00507 -0.01254 -0.00724 0.01114 0.03979 159 3PY 0.00350 -0.00783 0.01740 0.00439 0.01677 160 3PZ 0.00772 -0.01717 0.00501 -0.00142 0.02932 161 4XX 0.00040 -0.00111 0.00869 -0.00080 -0.00240 162 4YY 0.00066 -0.00161 0.00031 -0.00172 0.00374 163 4ZZ -0.00193 0.00383 -0.00969 0.00408 -0.00456 164 4XY 0.00036 -0.00095 -0.00074 -0.00158 0.00272 165 4XZ -0.00028 0.00057 -0.00041 0.00098 -0.00335 166 4YZ 0.00043 -0.00131 -0.00133 -0.00070 0.00275 167 19 H 1S 0.00145 -0.00210 0.03904 -0.00244 -0.01317 168 2S 0.00148 -0.00232 0.03687 0.00135 -0.01428 169 20 H 1S -0.00765 0.01861 -0.02818 0.01504 -0.01739 170 2S -0.01116 0.02682 -0.07209 0.02249 -0.02834 171 21 C 1S -0.00268 0.00519 -0.00449 -0.00370 -0.00385 172 2S 0.00478 -0.00902 0.01319 0.00693 0.00530 173 2PX 0.00575 -0.00900 0.01475 0.01712 0.00023 174 2PY 0.00392 -0.00926 -0.01087 -0.01169 0.02809 175 2PZ 0.00544 -0.01010 0.01766 0.01849 -0.00083 176 3S 0.01276 -0.02470 0.01192 0.02742 0.02147 177 3PX 0.00400 -0.00651 0.00228 0.02114 -0.00157 178 3PY 0.00322 -0.00783 -0.02236 -0.00753 0.02814 179 3PZ 0.00299 -0.00541 -0.00006 0.01410 0.00020 180 4XX -0.00003 0.00016 -0.00104 0.00096 0.00004 181 4YY -0.00013 0.00027 0.00171 -0.00189 0.00034 182 4ZZ -0.00007 -0.00014 -0.00006 0.00125 -0.00056 183 4XY 0.00012 -0.00054 -0.00063 0.00034 0.00079 184 4XZ 0.00034 -0.00061 0.00073 0.00126 -0.00052 185 4YZ 0.00016 -0.00069 0.00022 -0.00093 0.00099 186 22 H 1S -0.00055 0.00025 0.00218 -0.00239 -0.00167 187 2S -0.00112 0.00004 -0.00429 -0.00404 0.00328 188 23 H 1S -0.00129 0.00194 -0.00671 0.00025 -0.00058 189 2S -0.00202 0.00358 -0.02595 0.00481 0.00549 6 7 8 9 10 6 3S 0.23662 7 3PX -0.00650 0.14682 8 3PY -0.00803 -0.02132 0.05805 9 3PZ 0.02202 -0.04330 0.01308 0.05817 10 4XX -0.00858 -0.00095 0.00047 0.00024 0.00073 11 4YY -0.00279 -0.00121 -0.00303 0.00086 0.00012 12 4ZZ 0.00016 0.00368 0.00273 -0.00118 0.00023 13 4XY 0.00508 -0.00039 -0.00046 0.00152 -0.00013 14 4XZ 0.00602 -0.00244 0.00263 0.00329 -0.00011 15 4YZ 0.00535 0.00323 -0.00013 0.00261 0.00002 16 2 C 1S 0.00946 -0.00715 -0.00664 0.00572 0.00197 17 2S 0.01600 0.00749 0.01371 -0.03329 -0.00391 18 2PX 0.01400 0.12107 -0.00593 -0.06027 -0.00460 19 2PY -0.09100 -0.02347 0.00962 0.05151 0.00268 20 2PZ 0.06290 -0.07219 0.08824 -0.01041 -0.00488 21 3S -0.02053 0.01944 0.00712 -0.03124 -0.00338 22 3PX 0.00535 0.08768 -0.01718 -0.03953 -0.00207 23 3PY -0.01668 -0.01806 0.00193 0.01563 0.00127 24 3PZ 0.00406 -0.04372 0.04171 0.00711 -0.00047 25 4XX -0.00163 0.00328 -0.00218 0.00056 0.00031 26 4YY -0.00547 0.00019 -0.00297 0.00071 -0.00004 27 4ZZ 0.00806 -0.00416 0.00397 0.00238 -0.00013 28 4XY -0.00182 -0.00307 -0.00027 0.00168 0.00014 29 4XZ 0.00125 0.00835 -0.00079 -0.00240 -0.00009 30 4YZ -0.00541 0.00080 -0.00011 0.00183 0.00041 31 3 C 1S -0.00219 0.00079 -0.00503 0.00764 -0.00014 32 2S -0.01800 0.00484 0.01555 -0.00396 0.00036 33 2PX -0.00509 -0.02907 0.01316 0.01653 0.00091 34 2PY -0.08498 -0.00009 0.04883 -0.00311 0.00028 35 2PZ 0.04256 -0.00316 -0.01171 -0.04322 -0.00089 36 3S -0.00700 0.00549 0.01195 0.00646 0.00071 37 3PX -0.02000 -0.02961 0.02140 0.02110 0.00118 38 3PY -0.02323 0.00541 0.00734 -0.00346 -0.00002 39 3PZ 0.02046 0.01331 -0.00760 -0.02030 -0.00015 40 4XX -0.00182 -0.00032 0.00179 0.00101 0.00010 41 4YY 0.00642 0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 -0.00170 0.00134 -0.00003 0.00002 43 4XY 0.00039 0.00147 -0.00021 -0.00093 -0.00005 44 4XZ -0.00340 0.00530 0.00078 -0.00191 0.00005 45 4YZ 0.00409 -0.00031 -0.00248 -0.00173 -0.00019 46 4 C 1S -0.00528 0.00336 0.01369 0.00237 0.00227 47 2S 0.03318 -0.00530 -0.04243 -0.01061 -0.00499 48 2PX -0.06260 0.10962 0.01082 -0.02034 0.00127 49 2PY 0.12719 0.00908 -0.09231 0.02064 -0.00696 50 2PZ -0.01573 -0.03494 -0.00470 0.04579 0.00064 51 3S -0.00851 -0.03448 -0.01715 0.00086 -0.00356 52 3PX -0.03447 0.07523 0.00233 -0.01982 0.00082 53 3PY 0.01713 -0.00226 -0.01732 0.01294 -0.00164 54 3PZ 0.00082 -0.01980 -0.01293 0.01830 0.00020 55 4XX -0.00357 0.00081 0.00164 0.00021 0.00030 56 4YY 0.01150 0.00058 -0.00273 0.00086 -0.00045 57 4ZZ -0.00851 -0.00037 0.00482 0.00040 0.00033 58 4XY 0.00172 0.00840 -0.00184 -0.00254 -0.00007 59 4XZ -0.00213 0.00080 0.00051 -0.00078 -0.00002 60 4YZ 0.00432 -0.00212 -0.00016 0.00298 0.00010 61 5 H 1S 0.11163 0.03750 0.03860 0.06085 -0.00204 62 2S 0.05136 0.03640 0.02573 0.04160 0.00088 63 6 H 1S -0.06018 0.00164 0.01990 0.00235 0.00081 64 2S -0.06560 -0.00209 0.03591 0.00207 0.00147 65 7 C 1S 0.00180 0.00602 -0.00355 -0.00326 -0.00073 66 2S -0.00136 -0.01485 0.00374 0.01037 0.00068 67 2PX -0.02216 0.02982 0.00270 -0.00665 0.00075 68 2PY 0.01119 -0.01358 0.00680 0.00132 0.00005 69 2PZ 0.00471 -0.01379 -0.00871 0.01234 -0.00027 70 3S 0.00524 -0.02065 0.00408 0.01023 0.00014 71 3PX -0.01599 0.02876 0.00354 -0.01175 -0.00002 72 3PY -0.00057 -0.00180 -0.00221 0.00330 0.00001 73 3PZ 0.00405 -0.01373 -0.00168 0.00581 -0.00049 74 4XX -0.00201 0.00154 -0.00031 0.00088 -0.00008 75 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 76 4ZZ 0.00263 0.00164 -0.00033 -0.00228 0.00003 77 4XY -0.00148 -0.00405 0.00142 0.00286 0.00001 78 4XZ 0.00013 -0.00434 0.00108 0.00204 0.00014 79 4YZ -0.00004 0.00457 -0.00176 -0.00225 -0.00004 80 8 H 1S 0.00794 -0.01781 0.01073 0.00168 0.00048 81 2S 0.00753 -0.02039 0.01379 0.00015 0.00043 82 9 C 1S 0.00054 0.00685 0.00001 -0.00509 -0.00013 83 2S 0.00016 -0.01759 0.00210 0.00931 0.00020 84 2PX 0.01600 0.06938 -0.02334 -0.04606 -0.00029 85 2PY -0.01383 0.01264 -0.00346 -0.00077 0.00023 86 2PZ -0.01088 -0.06698 0.02403 0.03742 0.00057 87 3S -0.01580 -0.02586 0.00756 0.02019 0.00058 88 3PX 0.01135 0.06197 -0.02271 -0.03709 -0.00019 89 3PY -0.00543 0.02749 -0.00856 -0.01204 -0.00002 90 3PZ -0.00496 -0.04224 0.01207 0.02567 0.00055 91 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 92 4YY 0.00002 -0.00038 -0.00041 0.00062 0.00001 93 4ZZ 0.00079 0.00298 -0.00042 -0.00198 -0.00004 94 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 95 4XZ 0.00195 -0.00053 -0.00066 -0.00062 -0.00002 96 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 97 10 H 1S 0.00977 0.01279 -0.00786 -0.00833 -0.00030 98 2S 0.01499 0.03175 -0.01638 -0.01832 -0.00041 99 11 H 1S 0.05322 0.00064 -0.03276 0.00183 -0.00046 100 2S 0.05941 0.00554 -0.04660 -0.00342 -0.00112 101 12 H 1S -0.05395 -0.00252 -0.00017 0.01404 -0.00033 102 2S -0.05132 -0.00956 -0.00649 0.02118 0.00003 103 13 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 104 2S -0.00728 -0.00501 -0.00105 0.00429 0.00029 105 2PX -0.02293 0.00604 0.00431 0.01170 -0.00189 106 2PY -0.00485 0.01112 -0.00434 -0.00848 -0.00082 107 2PZ 0.05103 0.00747 -0.01534 -0.03935 0.00110 108 3S -0.00295 -0.01930 -0.00177 0.00849 0.00056 109 3PX -0.01865 -0.00008 0.00417 0.01151 -0.00131 110 3PY -0.00430 0.01576 -0.00375 -0.00898 -0.00067 111 3PZ 0.03325 0.00945 -0.01007 -0.02898 0.00087 112 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 113 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 114 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 115 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 116 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 117 4YZ -0.00217 0.00051 0.00048 0.00128 -0.00002 118 14 C 1S 0.00094 0.00299 -0.00022 -0.00183 -0.00009 119 2S 0.00127 -0.01039 0.00173 0.00465 0.00005 120 2PX -0.00186 0.00524 -0.00230 -0.00313 -0.00001 121 2PY 0.00091 0.00691 -0.00235 -0.00255 -0.00017 122 2PZ -0.00741 -0.00286 -0.00161 0.00213 0.00037 123 3S 0.00125 -0.00936 0.00195 0.00540 0.00004 124 3PX -0.00034 -0.01782 0.00138 0.00727 -0.00007 125 3PY 0.00330 0.00997 -0.00365 -0.00532 -0.00030 126 3PZ 0.00189 0.00052 -0.00216 -0.00402 0.00023 127 4XX 0.00160 0.00123 -0.00034 -0.00156 0.00007 128 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 129 4ZZ -0.00114 -0.00005 0.00003 0.00055 0.00000 130 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 131 4XZ -0.00143 -0.00114 0.00035 0.00146 0.00000 132 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 133 15 H 1S 0.00697 0.00701 -0.00193 -0.00764 0.00009 134 2S 0.01044 0.02740 -0.00598 -0.02101 0.00027 135 16 H 1S -0.00791 -0.00602 0.00032 0.00599 0.00017 136 2S -0.01358 0.00450 0.00105 0.00646 0.00001 137 17 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 138 2S 0.00640 0.00155 -0.00105 -0.00568 -0.00030 139 2PX -0.00847 -0.02169 0.00216 0.01799 -0.00010 140 2PY 0.00832 -0.00126 0.00103 -0.00502 -0.00007 141 2PZ -0.01139 0.03541 0.00045 -0.01212 -0.00015 142 3S 0.00586 -0.00152 0.00014 -0.00464 -0.00071 143 3PX -0.00554 -0.02051 0.00225 0.01526 0.00000 144 3PY 0.00720 -0.00685 0.00142 -0.00110 -0.00011 145 3PZ -0.00623 0.03488 -0.00285 -0.01447 -0.00016 146 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 147 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 148 4ZZ -0.00001 0.00210 -0.00084 -0.00107 -0.00001 149 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 150 4XZ 0.00034 -0.00041 -0.00016 0.00001 -0.00001 151 4YZ -0.00041 0.00051 0.00018 0.00003 -0.00001 152 18 C 1S 0.00444 -0.00641 0.00522 -0.00358 -0.00080 153 2S -0.01030 0.01376 -0.00968 0.00673 0.00130 154 2PX 0.01306 -0.02222 -0.01513 -0.00044 0.00055 155 2PY 0.01031 0.00644 0.00584 -0.00696 0.00089 156 2PZ -0.02960 0.01984 -0.03845 0.01135 0.00258 157 3S 0.01324 0.04952 -0.02280 -0.00726 0.00150 158 3PX 0.00854 -0.01467 -0.00355 0.00516 0.00067 159 3PY -0.00847 0.01146 0.00722 -0.00015 0.00085 160 3PZ -0.00546 0.00461 -0.01771 0.00545 0.00143 161 4XX -0.00076 0.00586 -0.00178 -0.00163 -0.00001 162 4YY -0.00258 -0.00026 -0.00013 0.00133 0.00005 163 4ZZ 0.00336 -0.00567 0.00314 -0.00042 -0.00011 164 4XY 0.00144 -0.00150 -0.00105 -0.00007 0.00001 165 4XZ 0.00060 0.00017 -0.00100 -0.00128 -0.00005 166 4YZ -0.00063 -0.00078 -0.00167 0.00106 0.00009 167 19 H 1S -0.01501 0.03447 -0.00224 -0.00080 0.00050 168 2S -0.01375 0.02834 -0.00080 -0.00006 0.00001 169 20 H 1S 0.02090 -0.01984 0.02577 -0.00544 -0.00086 170 2S 0.02505 -0.04662 0.03335 -0.00233 -0.00103 171 21 C 1S 0.01310 -0.00381 -0.00348 -0.00236 -0.00035 172 2S -0.02268 0.00986 0.00517 0.00298 0.00054 173 2PX -0.06532 0.02460 0.01165 0.01822 0.00036 174 2PY -0.01723 -0.01249 -0.00779 0.01601 -0.00008 175 2PZ -0.04678 0.01384 0.02513 0.00409 0.00076 176 3S -0.06189 0.01099 0.02380 0.01166 0.00171 177 3PX -0.03593 0.00870 0.01074 0.01061 0.00035 178 3PY -0.01392 -0.01969 0.00107 0.01567 0.00006 179 3PZ -0.02408 0.00260 0.01505 0.00317 0.00046 180 4XX -0.00046 -0.00163 0.00205 0.00065 0.00006 181 4YY 0.00085 0.00143 -0.00180 0.00018 0.00000 182 4ZZ 0.00166 0.00045 -0.00058 -0.00151 -0.00007 183 4XY 0.00173 -0.00133 -0.00012 -0.00093 0.00001 184 4XZ -0.00292 0.00088 0.00124 0.00014 0.00001 185 4YZ -0.00025 0.00013 -0.00139 0.00026 0.00005 186 22 H 1S 0.01612 0.00418 -0.01295 -0.00566 -0.00017 187 2S 0.02477 -0.00016 -0.01709 -0.00730 -0.00039 188 23 H 1S 0.02356 -0.01370 0.00496 -0.00837 0.00027 189 2S 0.02298 -0.02958 0.00936 0.00073 0.00023 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ -0.00028 0.00016 0.00002 0.00070 15 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 16 2 C 1S 0.00122 -0.00362 0.00128 -0.00126 0.00482 17 2S -0.00334 0.00684 -0.00250 0.00244 -0.00896 18 2PX -0.00045 0.00426 0.00552 -0.00985 -0.00406 19 2PY 0.01327 -0.00905 -0.00057 -0.00317 -0.00232 20 2PZ -0.00354 -0.00330 -0.00434 0.00245 -0.00890 21 3S -0.00246 0.00651 -0.00289 -0.00010 -0.01073 22 3PX -0.00142 0.00442 0.00489 -0.00561 -0.00132 23 3PY 0.00390 -0.00289 0.00013 0.00001 -0.00061 24 3PZ -0.00120 -0.00262 -0.00337 0.00237 -0.00332 25 4XX -0.00012 0.00007 0.00022 -0.00014 0.00052 26 4YY 0.00096 -0.00069 -0.00013 -0.00045 -0.00038 27 4ZZ -0.00047 0.00016 0.00017 0.00046 0.00038 28 4XY 0.00005 -0.00002 0.00001 0.00021 -0.00005 29 4XZ -0.00026 0.00040 -0.00009 0.00017 0.00030 30 4YZ -0.00008 0.00032 0.00014 0.00007 0.00039 31 3 C 1S -0.00101 -0.00001 -0.00018 -0.00026 -0.00211 32 2S 0.00208 -0.00009 0.00030 0.00062 0.00444 33 2PX 0.00237 -0.00204 -0.00905 0.00203 0.00466 34 2PY 0.00429 -0.00060 -0.00091 0.00086 0.00634 35 2PZ 0.00263 0.00258 0.00719 0.00004 0.00605 36 3S 0.00178 0.00061 0.00033 0.00094 0.00699 37 3PX 0.00132 -0.00192 -0.00702 0.00234 0.00235 38 3PY 0.00120 0.00061 -0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 0.00025 0.00245 40 4XX -0.00014 0.00001 -0.00025 0.00002 -0.00016 41 4YY -0.00003 -0.00025 -0.00002 -0.00012 -0.00015 42 4ZZ 0.00017 0.00009 0.00023 -0.00001 -0.00012 43 4XY 0.00007 0.00001 -0.00017 -0.00005 0.00015 44 4XZ 0.00008 -0.00001 -0.00047 0.00007 0.00009 45 4YZ 0.00038 -0.00028 0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00005 0.00043 0.00025 47 2S 0.01226 -0.00672 -0.00011 -0.00120 0.00025 48 2PX 0.00001 0.00036 -0.01330 0.00056 -0.00001 49 2PY 0.00598 -0.01109 -0.00063 -0.00204 0.00120 50 2PZ -0.00111 -0.00033 -0.00048 -0.00042 -0.01310 51 3S 0.01149 -0.00851 -0.00174 -0.00212 -0.00434 52 3PX 0.00056 -0.00037 -0.00840 0.00081 0.00212 53 3PY 0.00273 -0.00483 -0.00185 -0.00050 -0.00017 54 3PZ 0.00085 0.00041 0.00254 -0.00078 -0.00298 55 4XX -0.00045 0.00033 0.00007 -0.00002 -0.00010 56 4YY -0.00015 -0.00011 0.00013 0.00013 -0.00006 57 4ZZ -0.00011 0.00033 -0.00030 0.00007 0.00003 58 4XY -0.00013 0.00030 0.00034 -0.00017 0.00044 59 4XZ 0.00013 0.00007 0.00016 0.00000 -0.00026 60 4YZ 0.00007 -0.00003 0.00044 0.00026 0.00091 61 5 H 1S -0.00396 0.00566 0.00596 0.00814 0.01199 62 2S -0.00347 0.00600 0.00553 0.00607 0.01153 63 6 H 1S 0.00186 0.00087 -0.00413 -0.00002 -0.00776 64 2S -0.00153 0.00200 -0.00449 0.00048 -0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 66 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 67 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 68 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 70 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 71 3PX 0.00135 -0.00275 -0.00429 0.00247 -0.00007 72 3PY 0.00028 0.00112 0.00220 -0.00125 0.00036 73 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 74 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 75 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 77 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 78 4XZ 0.00004 -0.00023 -0.00009 0.00012 -0.00001 79 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 81 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 82 9 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 83 2S 0.00011 -0.00016 0.00029 -0.00010 -0.00032 84 2PX 0.00034 -0.00074 -0.00042 0.00113 -0.00001 85 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 87 3S 0.00130 -0.00033 0.00078 -0.00070 0.00102 88 3PX 0.00030 -0.00037 -0.00032 0.00039 0.00091 89 3PY 0.00056 -0.00039 0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 91 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 92 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 94 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 95 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 96 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 98 2S -0.00052 0.00087 0.00233 -0.00077 0.00016 99 11 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 100 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 101 12 H 1S 0.00812 -0.00390 -0.00111 -0.00250 -0.00541 102 2S 0.00886 -0.00646 -0.00128 -0.00294 -0.00317 103 13 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 104 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 105 2PX 0.00082 0.00347 0.00193 -0.00084 -0.00022 106 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 107 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 108 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 109 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 110 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 111 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 112 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 113 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 114 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 115 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 116 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 117 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 118 14 C 1S 0.00002 -0.00012 -0.00007 0.00017 0.00003 119 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 120 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 121 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00028 122 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 123 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 124 3PX 0.00005 -0.00013 0.00075 -0.00012 -0.00037 125 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 126 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00013 127 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 128 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 129 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 130 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 131 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 132 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 133 15 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 134 2S -0.00060 -0.00197 -0.00113 0.00089 0.00011 135 16 H 1S 0.00029 0.00050 0.00017 -0.00019 0.00001 136 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 137 17 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 138 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 139 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 140 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 141 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 142 3S -0.00057 0.00027 0.00184 -0.00001 -0.00139 143 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 144 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 145 3PZ -0.00043 -0.00104 0.00053 0.00047 -0.00035 146 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 147 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 148 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 149 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 150 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 151 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 152 18 C 1S 0.00084 -0.00123 0.00009 -0.00097 -0.00088 153 2S -0.00166 0.00202 -0.00010 0.00212 0.00188 154 2PX -0.00297 0.00498 -0.00083 0.00441 0.00294 155 2PY -0.00122 0.00142 -0.00141 0.00174 0.00218 156 2PZ -0.00318 0.00489 -0.00065 0.00494 0.00270 157 3S -0.00462 0.00426 0.00152 0.00275 0.00348 158 3PX -0.00172 0.00267 0.00011 0.00256 0.00249 159 3PY 0.00016 0.00012 -0.00119 0.00113 0.00223 160 3PZ -0.00177 0.00201 0.00007 0.00265 0.00177 161 4XX -0.00013 0.00034 0.00024 -0.00028 0.00002 162 4YY 0.00035 -0.00027 -0.00006 -0.00006 -0.00004 163 4ZZ -0.00012 -0.00016 -0.00026 0.00023 -0.00020 164 4XY 0.00008 0.00007 -0.00006 0.00010 0.00004 165 4XZ -0.00025 0.00033 -0.00008 0.00020 -0.00006 166 4YZ 0.00006 0.00005 -0.00005 0.00018 0.00002 167 19 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 168 2S 0.00008 0.00050 0.00208 -0.00261 -0.00057 169 20 H 1S 0.00025 -0.00164 -0.00076 -0.00061 -0.00052 170 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 171 21 C 1S -0.00016 0.00006 0.00019 -0.00011 0.00014 172 2S 0.00029 -0.00012 -0.00042 0.00015 -0.00067 173 2PX -0.00029 0.00036 0.00099 -0.00019 -0.00117 174 2PY 0.00184 -0.00130 0.00100 -0.00036 0.00006 175 2PZ -0.00088 0.00025 -0.00074 0.00048 -0.00094 176 3S 0.00199 -0.00190 -0.00316 0.00127 -0.00103 177 3PX -0.00052 0.00053 0.00054 -0.00016 -0.00135 178 3PY 0.00223 -0.00173 0.00070 -0.00043 0.00022 179 3PZ -0.00037 -0.00022 -0.00025 0.00037 -0.00098 180 4XX 0.00001 -0.00005 -0.00043 0.00007 0.00011 181 4YY -0.00009 0.00003 0.00006 -0.00001 -0.00010 182 4ZZ 0.00003 0.00008 0.00040 -0.00004 0.00011 183 4XY -0.00007 0.00016 -0.00004 0.00014 0.00020 184 4XZ 0.00004 -0.00002 0.00000 0.00002 0.00009 185 4YZ -0.00002 0.00011 -0.00006 0.00013 0.00019 186 22 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 187 2S -0.00010 0.00099 0.00307 -0.00015 0.00105 188 23 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 189 2S -0.00045 0.00038 -0.00214 0.00074 0.00096 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.06108 0.32601 18 2PX -0.00137 -0.00135 0.34893 19 2PY -0.00186 -0.00372 0.01258 0.41138 20 2PZ -0.00409 0.00570 0.03322 -0.01964 0.39189 21 3S -0.19676 0.28866 0.04138 0.00162 0.00465 22 3PX -0.00513 0.00814 0.20162 -0.02641 -0.03981 23 3PY 0.00719 0.00824 -0.02143 0.13267 -0.01206 24 3PZ 0.00796 -0.01693 -0.04361 0.00316 0.16554 25 4XX -0.01164 -0.01269 0.00009 -0.00550 -0.00824 26 4YY -0.01845 0.00165 0.00440 0.02175 -0.00240 27 4ZZ -0.01376 -0.00746 -0.00382 -0.00996 0.00780 28 4XY -0.00144 0.00305 -0.00713 0.00231 -0.00298 29 4XZ -0.00268 0.00572 0.00068 -0.00586 -0.00627 30 4YZ 0.00106 -0.00231 -0.00357 0.00093 -0.01163 31 3 C 1S -0.00459 0.00658 0.00372 -0.01012 -0.00313 32 2S 0.00658 -0.01954 -0.00848 0.02795 0.01041 33 2PX 0.00370 -0.00843 -0.10394 0.02498 0.03143 34 2PY 0.01012 -0.02794 -0.02509 0.03608 0.01680 35 2PZ -0.00314 0.01042 0.03150 -0.01686 -0.05690 36 3S 0.02759 -0.02935 -0.01388 0.03314 -0.02659 37 3PX 0.00343 -0.00829 -0.09453 0.02858 0.04063 38 3PY 0.01020 -0.00625 -0.00784 -0.01050 -0.02202 39 3PZ -0.00253 0.00976 0.02869 -0.01663 -0.04659 40 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 43 4XY -0.00018 0.00039 0.00016 -0.00082 -0.00109 44 4XZ 0.00002 0.00048 -0.00135 -0.00009 0.00096 45 4YZ 0.00037 -0.00055 -0.00099 0.00066 -0.00217 46 4 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00946 47 2S 0.00805 -0.01931 0.00049 0.02689 -0.03039 48 2PX -0.00518 0.01251 -0.02109 -0.00685 0.01524 49 2PY 0.01240 -0.03301 0.00141 0.03366 -0.03576 50 2PZ -0.00308 0.00920 0.00883 -0.00518 0.01475 51 3S -0.00219 -0.01801 -0.00523 0.08501 0.04249 52 3PX 0.00079 0.00486 -0.02906 0.00002 -0.00316 53 3PY 0.00504 -0.01555 -0.01324 0.04884 0.01165 54 3PZ 0.00764 -0.00395 0.01658 0.00304 -0.04324 55 4XX -0.00014 0.00036 0.00089 -0.00028 -0.00088 56 4YY -0.00100 0.00207 0.00239 -0.00428 0.00261 57 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 58 4XY 0.00018 -0.00031 0.00906 -0.00090 -0.00719 59 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00005 60 4YZ 0.00211 -0.00444 -0.00467 0.00633 -0.00605 61 5 H 1S 0.01303 -0.02811 -0.00993 0.00379 -0.04387 62 2S 0.01856 -0.03297 -0.02489 -0.00042 -0.09601 63 6 H 1S -0.00745 0.01733 -0.00072 -0.01535 0.03356 64 2S -0.01207 0.02472 -0.00395 -0.03062 0.06996 65 7 C 1S -0.00178 0.00203 -0.01014 0.00431 0.00360 66 2S 0.00088 -0.01175 0.01510 -0.00317 -0.00711 67 2PX 0.00336 -0.00215 -0.09618 0.03272 0.05340 68 2PY 0.00036 -0.00342 0.02838 -0.01780 -0.01151 69 2PZ -0.00707 0.00895 0.08499 -0.02215 -0.05576 70 3S 0.01627 -0.00059 0.03825 -0.03809 0.00096 71 3PX -0.00364 0.00782 -0.05826 0.02308 0.04994 72 3PY -0.00002 -0.00570 0.03776 0.00622 -0.02706 73 3PZ 0.00155 0.00701 0.05987 -0.01612 -0.01993 74 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 75 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00098 76 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 77 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 78 4XZ 0.00108 -0.00262 -0.00601 0.00199 0.00294 79 4YZ -0.00072 0.00176 0.00142 0.00062 -0.00120 80 8 H 1S 0.00589 -0.01361 -0.02038 0.00125 0.02039 81 2S 0.00654 -0.01225 -0.04793 0.01066 0.04123 82 9 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 83 2S 0.00284 -0.00361 -0.00870 0.00684 0.00599 84 2PX -0.00614 0.01795 0.00239 -0.00664 -0.00500 85 2PY 0.00131 -0.00280 -0.01762 0.01471 0.00874 86 2PZ 0.00597 -0.01530 -0.01206 0.00694 0.00834 87 3S -0.00273 -0.01790 -0.00115 0.04083 -0.00820 88 3PX -0.00468 0.01284 0.00851 -0.00806 -0.02079 89 3PY -0.00257 -0.00144 0.01040 0.01209 -0.01392 90 3PZ 0.00230 -0.01588 -0.00857 0.00736 -0.00721 91 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 92 4YY 0.00014 -0.00010 0.00040 0.00008 -0.00049 93 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 94 4XY 0.00029 -0.00009 -0.00546 0.00216 0.00308 95 4XZ -0.00012 0.00031 0.00235 -0.00093 -0.00171 96 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 97 10 H 1S -0.00232 0.00538 0.01954 -0.00854 -0.01188 98 2S -0.00405 0.00722 0.03565 -0.01617 -0.03078 99 11 H 1S -0.00248 0.00754 0.00733 -0.00906 -0.00836 100 2S -0.00361 0.01354 0.02068 -0.02464 -0.02719 101 12 H 1S -0.05974 0.11313 0.03558 0.26355 -0.01534 102 2S -0.01318 0.02654 0.02575 0.24293 0.00110 103 13 O 1S -0.00086 0.00337 0.01007 -0.00120 -0.00238 104 2S 0.00268 -0.00668 -0.02194 0.00203 0.00741 105 2PX -0.00888 0.01756 0.06629 -0.01290 -0.02471 106 2PY 0.00038 0.00094 0.00083 -0.00423 -0.00145 107 2PZ 0.00866 -0.01316 -0.06211 0.01558 0.02921 108 3S 0.00060 -0.01743 -0.05590 0.00874 0.00522 109 3PX -0.00484 0.01408 0.05227 -0.01129 -0.01697 110 3PY -0.00011 0.00345 0.00649 -0.00474 -0.00071 111 3PZ 0.00749 -0.00983 -0.05300 0.01507 0.02888 112 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 113 4YY 0.00025 0.00059 -0.00045 0.00067 0.00093 114 4ZZ 0.00030 0.00092 -0.00040 -0.00036 0.00115 115 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 116 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 117 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 118 14 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 119 2S -0.00037 -0.00033 0.00788 -0.00138 -0.00187 120 2PX 0.00136 -0.00247 -0.01145 0.00154 0.00334 121 2PY -0.00231 0.00450 0.02132 -0.00326 -0.00769 122 2PZ -0.00019 0.00111 -0.00274 0.00074 0.00114 123 3S -0.00011 -0.00143 0.01461 -0.00083 -0.00543 124 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00393 125 3PY -0.00176 0.00297 0.02401 -0.00634 -0.01164 126 3PZ 0.00031 -0.00114 -0.01040 0.00088 0.00566 127 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 128 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 129 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 130 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 131 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 132 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 133 15 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 134 2S 0.00193 -0.00161 -0.02780 0.00339 0.00985 135 16 H 1S -0.00090 0.00132 0.00533 -0.00104 -0.00240 136 2S -0.00194 0.00386 0.01248 -0.00334 -0.00851 137 17 O 1S 0.00002 -0.00145 -0.00291 0.00133 0.00101 138 2S -0.00038 0.00283 0.00861 -0.00304 -0.00527 139 2PX 0.00122 -0.00717 -0.00226 0.00520 0.00203 140 2PY -0.00050 0.00170 0.00769 -0.00657 -0.00397 141 2PZ -0.00102 0.00620 -0.00799 0.00389 0.00417 142 3S 0.00101 0.00704 0.01491 -0.00945 0.00560 143 3PX 0.00036 -0.00720 0.00154 0.00443 -0.00311 144 3PY -0.00003 0.00141 0.00585 -0.00675 -0.00124 145 3PZ -0.00184 0.00706 -0.00301 0.00182 -0.00072 146 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00031 147 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 148 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 149 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 150 4XZ -0.00003 0.00020 0.00062 -0.00015 -0.00021 151 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 152 18 C 1S 0.01244 -0.02357 0.03604 0.03001 0.04415 153 2S -0.02396 0.03949 -0.07416 -0.05509 -0.09015 154 2PX -0.04788 0.10344 -0.10565 -0.09332 -0.15600 155 2PY -0.02379 0.04957 -0.08854 -0.03201 -0.07103 156 2PZ -0.04593 0.09407 -0.13898 -0.08305 -0.13092 157 3S 0.00573 0.02217 -0.05703 -0.11788 -0.11979 158 3PX -0.00940 0.03226 -0.05660 -0.04717 -0.07736 159 3PY -0.00509 0.00887 -0.04989 0.00324 -0.03356 160 3PZ -0.00844 0.03022 -0.07254 -0.04285 -0.05938 161 4XX -0.00123 0.00155 0.00791 -0.00281 -0.00507 162 4YY 0.00065 -0.00217 0.00159 0.00988 0.00163 163 4ZZ -0.00153 0.00225 -0.00636 -0.00274 0.00848 164 4XY -0.00307 0.00570 -0.00320 0.00242 -0.00651 165 4XZ -0.00455 0.00898 -0.00378 -0.00623 -0.00419 166 4YZ -0.00296 0.00535 -0.00634 0.00253 -0.00393 167 19 H 1S 0.00784 -0.02317 0.02369 0.00467 0.01468 168 2S 0.01198 -0.02844 0.06284 0.00794 0.01759 169 20 H 1S 0.00836 -0.01924 0.00780 0.00219 0.03479 170 2S 0.01324 -0.02578 -0.00590 0.01071 0.08286 171 21 C 1S -0.00188 0.00452 -0.00257 -0.00948 -0.00506 172 2S 0.00482 -0.00915 0.01152 0.01816 0.01178 173 2PX 0.00233 -0.01073 0.01514 0.00543 0.01073 174 2PY 0.01008 -0.02606 0.02637 0.03536 0.01527 175 2PZ 0.00332 -0.00978 0.00893 0.00622 0.01168 176 3S -0.00249 -0.01275 -0.02503 0.08001 0.03940 177 3PX -0.00057 -0.00524 0.01170 0.00079 0.01385 178 3PY 0.00694 -0.02184 0.01111 0.05360 0.01821 179 3PZ -0.00008 -0.00676 0.00004 0.00802 0.01469 180 4XX 0.00016 -0.00042 -0.00364 0.00128 0.00196 181 4YY -0.00049 0.00082 0.00065 -0.00190 -0.00248 182 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 183 4XY -0.00116 0.00265 -0.00330 -0.00360 -0.00441 184 4XZ 0.00026 -0.00086 0.00016 0.00083 0.00125 185 4YZ -0.00106 0.00215 -0.00485 -0.00280 -0.00362 186 22 H 1S -0.00413 0.01083 -0.00467 -0.01092 -0.01588 187 2S -0.00541 0.01201 -0.00034 -0.02102 -0.02861 188 23 H 1S -0.00198 0.00838 -0.02435 -0.00437 -0.00380 189 2S -0.00264 0.00789 -0.03231 -0.01228 -0.00472 21 22 23 24 25 21 3S 0.29345 22 3PX 0.03132 0.13464 23 3PY -0.00438 -0.02085 0.05431 24 3PZ -0.02124 -0.05105 0.00137 0.08687 25 4XX -0.01007 0.00215 -0.00209 -0.00292 0.00127 26 4YY 0.00408 0.00070 0.00643 -0.00125 -0.00040 27 4ZZ -0.00795 -0.00300 -0.00273 0.00383 0.00022 28 4XY 0.00190 -0.00335 0.00166 0.00000 -0.00012 29 4XZ 0.00466 0.00247 -0.00207 -0.00273 0.00009 30 4YZ -0.00248 -0.00016 0.00082 -0.00367 0.00033 31 3 C 1S 0.02760 0.00344 -0.01021 -0.00252 -0.00044 32 2S -0.02936 -0.00833 0.00627 0.00977 -0.00028 33 2PX -0.01388 -0.09450 0.00785 0.02864 -0.00117 34 2PY -0.03318 -0.02864 -0.01047 0.01664 -0.00089 35 2PZ -0.02654 0.04064 0.02200 -0.04664 0.00130 36 3S -0.04354 -0.01186 0.00695 -0.00803 0.00016 37 3PX -0.01188 -0.08214 0.00690 0.03537 -0.00162 38 3PY -0.00697 -0.00689 -0.01224 -0.00961 0.00008 39 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 40 4XX 0.00015 -0.00161 -0.00008 0.00069 0.00004 41 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 43 4XY 0.00049 -0.00040 -0.00061 -0.00088 0.00008 44 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 45 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 46 4 C 1S 0.00706 0.00155 -0.00343 0.00615 0.00018 47 2S -0.01922 -0.00072 0.00953 -0.01691 -0.00032 48 2PX 0.03002 -0.03301 -0.01629 0.02833 -0.00004 49 2PY -0.02487 -0.01269 -0.00512 -0.02791 -0.00146 50 2PZ 0.04790 0.01352 -0.00175 0.01868 0.00054 51 3S -0.00698 -0.02006 0.02322 0.02044 -0.00182 52 3PX 0.00544 -0.02961 -0.00539 0.01334 -0.00031 53 3PY -0.01195 -0.02144 0.00733 0.00761 -0.00178 54 3PZ 0.00649 0.02117 0.00344 -0.02032 0.00101 55 4XX 0.00071 0.00117 0.00002 -0.00014 0.00010 56 4YY 0.00177 0.00133 -0.00120 -0.00026 -0.00014 57 4ZZ 0.00062 -0.00191 -0.00061 0.00243 0.00001 58 4XY -0.00034 0.00702 -0.00063 -0.00475 0.00025 59 4XZ 0.00095 0.00233 -0.00008 0.00026 0.00002 60 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 61 5 H 1S -0.05138 0.00537 0.00706 -0.01815 0.00274 62 2S -0.05570 0.00627 0.00966 -0.03606 0.00426 63 6 H 1S 0.03976 -0.00069 -0.00617 0.02892 -0.00008 64 2S 0.04599 -0.00681 -0.01432 0.04557 -0.00094 65 7 C 1S 0.00643 0.00003 0.00140 0.00538 -0.00117 66 2S -0.00116 0.00217 -0.00541 -0.00888 0.00202 67 2PX 0.00330 -0.06343 0.00956 0.04566 -0.00413 68 2PY -0.00306 0.01667 0.00032 -0.02344 0.00259 69 2PZ 0.03654 0.06055 -0.02166 -0.04282 0.00356 70 3S 0.01383 0.01597 -0.01742 -0.01386 0.00247 71 3PX 0.00397 -0.04200 0.00783 0.03718 -0.00353 72 3PY -0.00071 0.02792 -0.00033 -0.02218 0.00196 73 3PZ 0.01977 0.03875 -0.01251 -0.02313 0.00187 74 4XX 0.00638 0.00378 -0.00275 -0.00391 -0.00016 75 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 76 4ZZ -0.00388 -0.00146 0.00224 0.00186 0.00014 77 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 78 4XZ -0.00234 -0.00457 0.00114 0.00211 0.00007 79 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 80 8 H 1S -0.02745 -0.02254 0.01067 0.00692 0.00073 81 2S -0.03271 -0.04295 0.01623 0.02355 -0.00068 82 9 C 1S -0.00191 0.00290 0.00119 -0.00259 0.00024 83 2S -0.00263 -0.00728 0.00027 0.00497 -0.00030 84 2PX -0.00496 0.01479 0.01265 0.00067 -0.00127 85 2PY -0.00303 -0.01431 -0.00280 0.01853 -0.00119 86 2PZ -0.00917 -0.02569 -0.00904 -0.00178 0.00139 87 3S -0.00976 -0.00297 0.00292 -0.00039 0.00013 88 3PX -0.00121 0.01706 0.00774 -0.00677 -0.00034 89 3PY -0.00635 0.01232 0.00362 -0.00139 0.00014 90 3PZ -0.00801 -0.01409 -0.00453 -0.00697 0.00142 91 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 92 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 93 4ZZ -0.00051 0.00053 0.00100 -0.00011 0.00000 94 4XY 0.00001 -0.00374 0.00080 0.00275 -0.00022 95 4XZ -0.00077 0.00235 0.00078 -0.00178 0.00009 96 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 97 10 H 1S 0.00796 0.02139 0.00248 -0.01045 0.00033 98 2S 0.00731 0.03644 0.00297 -0.02162 0.00129 99 11 H 1S 0.00683 0.00886 0.00887 -0.00708 0.00003 100 2S 0.01579 0.02054 0.00299 -0.01991 0.00000 101 12 H 1S 0.11155 0.00245 0.08501 -0.01085 -0.00811 102 2S 0.03260 -0.00818 0.07297 0.00329 -0.00547 103 13 O 1S 0.00143 0.00264 0.00206 -0.00641 0.00006 104 2S 0.00392 -0.00683 -0.00693 0.01294 -0.00008 105 2PX 0.04859 0.04555 -0.02802 -0.03114 -0.00327 106 2PY -0.02112 0.01177 -0.00713 0.01289 0.00016 107 2PZ -0.09200 -0.03833 0.05299 0.04293 0.00250 108 3S -0.02039 -0.02387 -0.00108 0.02507 -0.00019 109 3PX 0.04099 0.03460 -0.02401 -0.02363 -0.00191 110 3PY -0.00962 0.01155 -0.00609 0.00744 -0.00012 111 3PZ -0.06521 -0.03399 0.03852 0.03635 0.00158 112 4XX 0.00033 0.00301 -0.00034 -0.00159 0.00023 113 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 114 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 115 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 116 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 117 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 118 14 C 1S -0.00367 -0.00194 0.00126 0.00180 0.00012 119 2S 0.00581 0.00378 -0.00123 -0.00621 -0.00003 120 2PX -0.01152 -0.00375 0.00222 0.01194 0.00057 121 2PY 0.01391 0.01392 0.00027 -0.01121 -0.00046 122 2PZ 0.00543 -0.00370 -0.00570 0.00117 -0.00027 123 3S 0.00442 0.00693 -0.00087 -0.00892 0.00036 124 3PX -0.00018 -0.00162 -0.00248 0.00282 0.00001 125 3PY 0.00331 0.01831 -0.00133 -0.01092 0.00026 126 3PZ -0.00742 -0.00653 0.00362 0.00588 0.00012 127 4XX -0.00272 -0.00166 0.00214 0.00123 0.00011 128 4YY 0.00080 0.00111 -0.00082 -0.00030 -0.00008 129 4ZZ 0.00178 0.00019 -0.00126 -0.00036 -0.00006 130 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 131 4XZ 0.00331 0.00067 -0.00187 -0.00153 -0.00013 132 4YZ -0.00359 -0.00203 0.00136 0.00160 0.00013 133 15 H 1S -0.01617 -0.00532 0.01052 0.00919 0.00061 134 2S -0.02879 -0.01292 0.01945 0.01836 0.00067 135 16 H 1S 0.01208 0.00160 -0.00876 -0.00402 -0.00031 136 2S 0.02081 0.00652 -0.01473 -0.00776 -0.00056 137 17 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 138 2S -0.01157 0.00613 0.00614 -0.00470 0.00034 139 2PX 0.01273 -0.00676 -0.01513 0.00524 -0.00028 140 2PY -0.00838 0.00806 -0.00076 -0.00885 0.00028 141 2PZ -0.00217 0.00039 0.01148 0.00887 -0.00064 142 3S -0.00784 0.01129 0.00440 0.00200 -0.00003 143 3PX 0.00775 -0.00338 -0.01141 -0.00044 0.00008 144 3PY -0.00524 0.00640 -0.00116 -0.00584 0.00023 145 3PZ -0.00099 0.00406 0.00954 0.00421 -0.00059 146 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 147 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 148 4ZZ 0.00068 0.00124 -0.00035 -0.00071 -0.00001 149 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 150 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 151 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 152 18 C 1S 0.00109 0.00169 0.00483 0.00524 -0.00217 153 2S 0.01379 -0.01258 -0.01503 -0.01805 0.00325 154 2PX 0.06875 -0.04384 -0.00856 -0.05915 -0.00836 155 2PY 0.03184 -0.03961 -0.01136 -0.02978 0.00373 156 2PZ 0.09340 -0.03894 -0.01737 -0.04188 0.00580 157 3S -0.00958 0.01350 -0.02721 -0.03146 0.00541 158 3PX 0.01393 -0.02371 -0.00359 -0.02816 -0.00303 159 3PY 0.00120 -0.02545 -0.00176 -0.00869 0.00205 160 3PZ 0.02440 -0.02245 -0.00473 -0.01696 0.00314 161 4XX 0.00362 0.00668 -0.00209 -0.00403 0.00072 162 4YY -0.00154 -0.00046 0.00351 0.00121 -0.00030 163 4ZZ -0.00028 -0.00567 -0.00007 0.00431 -0.00057 164 4XY 0.00385 -0.00178 0.00226 -0.00329 -0.00043 165 4XZ 0.00793 -0.00102 -0.00120 -0.00202 -0.00031 166 4YZ 0.00519 -0.00285 0.00178 -0.00106 0.00007 167 19 H 1S -0.01005 0.02696 -0.01209 0.00691 0.00852 168 2S -0.00441 0.04471 -0.01396 -0.00201 0.00744 169 20 H 1S -0.03972 -0.00863 -0.00045 0.01727 -0.00315 170 2S -0.04433 -0.02832 0.00504 0.03716 -0.00459 171 21 C 1S 0.00064 -0.00005 -0.00297 -0.00496 0.00045 172 2S -0.00690 0.00391 0.00874 0.00964 -0.00095 173 2PX 0.01498 0.01465 -0.02170 0.02705 -0.00047 174 2PY -0.02631 0.01500 0.01262 0.01785 -0.00244 175 2PZ -0.01132 0.00690 -0.01254 0.01019 -0.00109 176 3S -0.00947 -0.02909 0.02683 0.03636 -0.00265 177 3PX 0.01044 0.00960 -0.01196 0.01675 0.00002 178 3PY -0.01954 0.00004 0.01614 0.01327 -0.00159 179 3PZ -0.00765 0.00017 -0.00303 0.01049 -0.00061 180 4XX -0.00069 -0.00402 0.00000 0.00059 -0.00003 181 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 182 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 183 4XY 0.00074 -0.00168 0.00002 -0.00246 -0.00019 184 4XZ -0.00067 0.00003 -0.00076 0.00127 -0.00006 185 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 186 22 H 1S 0.01437 0.00145 0.00437 -0.00937 0.00148 187 2S 0.01291 0.01134 0.00182 -0.01855 0.00239 188 23 H 1S -0.00718 -0.02213 0.00996 -0.01259 -0.00032 189 2S -0.00389 -0.02881 0.00252 -0.01208 -0.00043 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ -0.00034 -0.00007 -0.00002 0.00090 30 4YZ -0.00008 -0.00006 0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 32 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 33 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00098 34 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 35 2PZ -0.00176 0.00002 0.00109 0.00096 0.00218 36 3S 0.00059 0.00038 -0.00050 0.00045 0.00199 37 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 38 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 39 3PZ -0.00129 0.00006 0.00089 0.00148 0.00190 40 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 41 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 42 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 43 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 44 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 45 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 0.00042 0.00123 47 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00227 48 2PX 0.00017 -0.00229 -0.00264 0.00707 0.00037 49 2PY 0.00988 -0.00349 -0.00133 -0.00075 -0.00718 50 2PZ -0.00143 0.00131 0.00153 -0.00333 0.00062 51 3S 0.00641 -0.00234 -0.00040 -0.00340 -0.00411 52 3PX 0.00066 -0.00169 -0.00147 0.00530 0.00031 53 3PY 0.00506 -0.00134 -0.00022 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 55 4XX -0.00018 0.00002 0.00005 0.00005 0.00020 56 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00037 57 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 58 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 59 4XZ -0.00012 -0.00001 0.00006 0.00007 0.00005 60 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00658 0.00011 0.00402 0.00407 62 2S -0.00527 0.00407 0.00096 0.00382 0.00629 63 6 H 1S -0.00252 0.00052 0.00011 -0.00007 0.00104 64 2S -0.00366 0.00154 0.00001 -0.00003 0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 66 2S -0.00132 0.00004 -0.00072 -0.00281 0.00075 67 2PX 0.00200 -0.00061 0.00214 0.00600 -0.00200 68 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00120 -0.00182 -0.00182 0.00168 70 3S -0.00286 0.00018 -0.00121 -0.00360 0.00034 71 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 72 3PY 0.00003 -0.00085 -0.00008 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 74 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 75 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 77 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 78 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 79 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 80 8 H 1S -0.00118 0.00145 0.00043 -0.00289 -0.00033 81 2S -0.00045 0.00205 0.00066 -0.00206 -0.00099 82 9 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 83 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 84 2PX 0.00064 -0.00194 0.00123 0.00619 -0.00130 85 2PY 0.00103 -0.00082 -0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 87 3S 0.00170 0.00004 -0.00048 -0.00209 0.00116 88 3PX 0.00053 -0.00198 0.00049 0.00506 -0.00052 89 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 91 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 92 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 93 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 94 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 95 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 96 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 98 2S -0.00042 -0.00109 0.00013 0.00197 -0.00005 99 11 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 100 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 101 12 H 1S 0.01662 -0.01016 0.00236 -0.00185 -0.00065 102 2S 0.01575 -0.00812 0.00161 -0.00344 -0.00084 103 13 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 104 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 105 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 106 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 107 2PZ 0.00015 0.00078 0.00019 -0.00165 -0.00033 108 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 109 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 110 3PY 0.00010 -0.00035 -0.00010 0.00086 -0.00035 111 3PZ 0.00028 0.00031 0.00030 -0.00070 -0.00054 112 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 113 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 114 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 115 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 116 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 117 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 118 14 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 119 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 120 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 121 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 122 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 123 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 124 3PX -0.00014 0.00032 0.00004 -0.00112 -0.00004 125 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 126 3PZ 0.00009 0.00011 0.00030 0.00018 -0.00027 127 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 128 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 129 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 130 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 131 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 132 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 133 15 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 134 2S 0.00015 -0.00040 0.00043 0.00174 -0.00048 135 16 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 136 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 137 17 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 138 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 139 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 140 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 141 2PZ 0.00104 -0.00053 0.00061 0.00291 -0.00067 142 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 143 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00055 144 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 145 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 146 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 147 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 148 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 149 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 150 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 152 18 C 1S 0.00155 -0.00143 -0.00239 -0.00436 -0.00280 153 2S -0.00344 0.00169 0.00463 0.00808 0.00539 154 2PX -0.00281 0.00375 0.00337 0.00313 0.00632 155 2PY -0.00945 0.00316 -0.00342 0.00566 -0.00254 156 2PZ -0.00288 -0.00994 0.00554 0.00345 0.00441 157 3S -0.00723 0.00263 0.00422 0.01029 0.00642 158 3PX -0.00227 0.00258 0.00160 0.00109 0.00362 159 3PY -0.00366 0.00115 -0.00156 0.00312 -0.00078 160 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 161 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 162 4YY 0.00085 -0.00035 0.00017 -0.00032 0.00012 163 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 164 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 165 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 166 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 167 19 H 1S -0.00239 -0.00292 -0.00078 0.00298 -0.00156 168 2S -0.00167 -0.00322 -0.00205 0.00038 -0.00201 169 20 H 1S -0.00269 0.00876 -0.00196 0.00197 -0.00111 170 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 171 21 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 172 2S 0.00320 -0.00115 0.00142 -0.00021 0.00154 173 2PX 0.00069 -0.00134 0.00047 0.00108 0.00075 174 2PY 0.00809 -0.00240 0.00547 -0.00208 0.00492 175 2PZ 0.00084 -0.00022 0.00058 0.00078 0.00059 176 3S 0.00575 -0.00201 0.00197 -0.00036 0.00156 177 3PX -0.00023 -0.00031 0.00015 0.00028 0.00036 178 3PY 0.00556 -0.00156 0.00250 -0.00257 0.00195 179 3PZ 0.00031 0.00032 0.00042 0.00025 0.00006 180 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 181 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 182 4ZZ -0.00023 0.00002 -0.00012 0.00004 -0.00014 183 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 184 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 185 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 186 22 H 1S -0.00153 -0.00049 -0.00075 0.00039 -0.00062 187 2S -0.00248 -0.00055 -0.00054 0.00039 -0.00067 188 23 H 1S -0.00102 0.00150 -0.00086 -0.00039 -0.00054 189 2S -0.00202 0.00253 -0.00114 -0.00120 -0.00035 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX -0.00137 -0.00135 0.34897 34 2PY 0.00186 0.00372 -0.01261 0.41140 35 2PZ -0.00409 0.00570 0.03323 0.01966 0.39182 36 3S -0.19680 0.28871 0.04147 -0.00157 0.00458 37 3PX -0.00513 0.00815 0.20150 0.02643 -0.03981 38 3PY -0.00719 -0.00824 0.02146 0.13274 0.01203 39 3PZ 0.00798 -0.01694 -0.04363 -0.00316 0.16556 40 4XX -0.01165 -0.01268 0.00007 0.00550 -0.00826 41 4YY -0.01845 0.00165 0.00444 -0.02175 -0.00235 42 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00778 43 4XY 0.00144 -0.00305 0.00713 0.00234 0.00297 44 4XZ -0.00268 0.00572 0.00066 0.00585 -0.00629 45 4YZ -0.00106 0.00231 0.00356 0.00099 0.01163 46 4 C 1S 0.01819 -0.03387 -0.01246 -0.03918 -0.06918 47 2S -0.03656 0.06338 0.02885 0.07817 0.14398 48 2PX 0.01014 -0.01977 0.18245 0.00830 -0.15737 49 2PY 0.03663 -0.07643 -0.00831 -0.05080 -0.15704 50 2PZ 0.07342 -0.14770 -0.12415 -0.15375 -0.18229 51 3S 0.00948 0.01597 0.01391 0.09107 0.06285 52 3PX -0.00717 0.00752 0.12102 0.02351 -0.07215 53 3PY 0.00664 -0.01373 0.00597 0.00951 -0.08833 54 3PZ 0.00572 -0.03328 -0.06021 -0.05159 -0.01028 55 4XX 0.00197 -0.00391 -0.00459 -0.00269 -0.00489 56 4YY 0.00121 -0.00332 -0.00045 -0.01327 -0.00351 57 4ZZ -0.00361 0.00683 0.00424 0.00905 -0.00332 58 4XY -0.00128 0.00250 -0.00553 -0.00056 0.00434 59 4XZ -0.00125 0.00243 -0.00985 0.00316 0.00243 60 4YZ -0.00482 0.00897 0.00406 -0.00228 0.00891 61 5 H 1S -0.00745 0.01733 -0.00073 0.01538 0.03354 62 2S -0.01207 0.02472 -0.00396 0.03069 0.06993 63 6 H 1S 0.01303 -0.02811 -0.00994 -0.00384 -0.04387 64 2S 0.01856 -0.03297 -0.02492 0.00031 -0.09600 65 7 C 1S -0.00087 0.00340 0.00346 0.00462 -0.00224 66 2S 0.00284 -0.00362 -0.00872 -0.00685 0.00601 67 2PX -0.00615 0.01796 0.00239 0.00664 -0.00500 68 2PY -0.00131 0.00281 0.01763 0.01474 -0.00877 69 2PZ 0.00598 -0.01531 -0.01206 -0.00695 0.00835 70 3S -0.00273 -0.01790 -0.00114 -0.04084 -0.00819 71 3PX -0.00469 0.01286 0.00855 0.00808 -0.02083 72 3PY 0.00257 0.00144 -0.01042 0.01209 0.01394 73 3PZ 0.00230 -0.01590 -0.00854 -0.00737 -0.00723 74 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 75 4YY 0.00014 -0.00011 0.00039 -0.00009 -0.00049 76 4ZZ -0.00016 0.00093 -0.00006 0.00083 -0.00005 77 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 78 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 79 4YZ 0.00043 -0.00030 -0.00522 -0.00158 0.00311 80 8 H 1S -0.00232 0.00538 0.01952 0.00855 -0.01188 81 2S -0.00405 0.00722 0.03565 0.01618 -0.03082 82 9 C 1S -0.00178 0.00202 -0.01016 -0.00432 0.00362 83 2S 0.00088 -0.01176 0.01515 0.00319 -0.00714 84 2PX 0.00338 -0.00218 -0.09617 -0.03276 0.05349 85 2PY -0.00036 0.00340 -0.02837 -0.01782 0.01152 86 2PZ -0.00709 0.00897 0.08500 0.02219 -0.05585 87 3S 0.01627 -0.00058 0.03825 0.03811 0.00093 88 3PX -0.00364 0.00783 -0.05821 -0.02308 0.04998 89 3PY 0.00003 0.00570 -0.03773 0.00625 0.02708 90 3PZ 0.00155 0.00702 0.05984 0.01614 -0.01995 91 4XX -0.00145 0.00260 0.00449 0.00217 -0.00488 92 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 93 4ZZ -0.00002 -0.00077 -0.00197 -0.00005 0.00252 94 4XY -0.00061 0.00158 0.00189 -0.00082 -0.00154 95 4XZ 0.00108 -0.00262 -0.00602 -0.00200 0.00295 96 4YZ 0.00072 -0.00176 -0.00141 0.00062 0.00120 97 10 H 1S 0.00590 -0.01362 -0.02037 -0.00124 0.02041 98 2S 0.00656 -0.01226 -0.04792 -0.01063 0.04130 99 11 H 1S -0.05974 0.11313 0.03579 -0.26353 -0.01509 100 2S -0.01318 0.02653 0.02592 -0.24290 0.00134 101 12 H 1S -0.00248 0.00754 0.00731 0.00905 -0.00837 102 2S -0.00361 0.01354 0.02060 0.02462 -0.02720 103 13 O 1S 0.00002 -0.00146 -0.00290 -0.00133 0.00101 104 2S -0.00038 0.00284 0.00859 0.00304 -0.00526 105 2PX 0.00121 -0.00718 -0.00219 -0.00518 0.00200 106 2PY 0.00049 -0.00170 -0.00766 -0.00657 0.00397 107 2PZ -0.00102 0.00620 -0.00802 -0.00390 0.00419 108 3S 0.00101 0.00705 0.01485 0.00944 0.00561 109 3PX 0.00035 -0.00721 0.00160 -0.00441 -0.00313 110 3PY 0.00002 -0.00141 -0.00581 -0.00675 0.00124 111 3PZ -0.00184 0.00707 -0.00302 -0.00183 -0.00071 112 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 113 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 114 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 115 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 116 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 117 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 118 14 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 119 2S -0.00037 -0.00033 0.00787 0.00137 -0.00187 120 2PX 0.00136 -0.00248 -0.01144 -0.00153 0.00334 121 2PY 0.00231 -0.00451 -0.02132 -0.00325 0.00770 122 2PZ -0.00019 0.00111 -0.00275 -0.00073 0.00114 123 3S -0.00011 -0.00143 0.01459 0.00082 -0.00541 124 3PX 0.00091 -0.00222 -0.00300 -0.00133 0.00395 125 3PY 0.00177 -0.00297 -0.02402 -0.00634 0.01165 126 3PZ 0.00032 -0.00114 -0.01039 -0.00087 0.00566 127 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 128 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 129 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 130 4XY 0.00018 -0.00052 -0.00176 -0.00063 0.00084 131 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 132 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 133 15 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 134 2S 0.00193 -0.00161 -0.02776 -0.00338 0.00984 135 16 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 136 2S -0.00194 0.00386 0.01249 0.00334 -0.00853 137 17 O 1S -0.00087 0.00338 0.01007 0.00119 -0.00238 138 2S 0.00268 -0.00669 -0.02196 -0.00203 0.00742 139 2PX -0.00890 0.01758 0.06628 0.01291 -0.02474 140 2PY -0.00038 -0.00094 -0.00086 -0.00425 0.00146 141 2PZ 0.00867 -0.01317 -0.06208 -0.01558 0.02922 142 3S 0.00062 -0.01748 -0.05590 -0.00873 0.00523 143 3PX -0.00485 0.01410 0.05227 0.01129 -0.01700 144 3PY 0.00011 -0.00345 -0.00651 -0.00476 0.00072 145 3PZ 0.00750 -0.00984 -0.05297 -0.01508 0.02889 146 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 147 4YY 0.00025 0.00059 -0.00046 -0.00068 0.00094 148 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 149 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 150 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 151 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 152 18 C 1S -0.00188 0.00452 -0.00258 0.00947 -0.00507 153 2S 0.00482 -0.00915 0.01152 -0.01814 0.01181 154 2PX 0.00234 -0.01075 0.01518 -0.00542 0.01074 155 2PY -0.01007 0.02604 -0.02639 0.03531 -0.01528 156 2PZ 0.00332 -0.00981 0.00897 -0.00625 0.01171 157 3S -0.00250 -0.01275 -0.02491 -0.07998 0.03947 158 3PX -0.00056 -0.00525 0.01178 -0.00076 0.01382 159 3PY -0.00694 0.02183 -0.01118 0.05355 -0.01824 160 3PZ -0.00007 -0.00679 0.00012 -0.00809 0.01469 161 4XX 0.00016 -0.00041 -0.00365 -0.00128 0.00196 162 4YY -0.00049 0.00081 0.00066 0.00189 -0.00247 163 4ZZ -0.00026 0.00065 0.00200 0.00082 -0.00116 164 4XY 0.00117 -0.00266 0.00330 -0.00360 0.00442 165 4XZ 0.00026 -0.00086 0.00014 -0.00083 0.00124 166 4YZ 0.00106 -0.00214 0.00485 -0.00279 0.00362 167 19 H 1S -0.00199 0.00840 -0.02440 0.00437 -0.00383 168 2S -0.00265 0.00791 -0.03235 0.01231 -0.00480 169 20 H 1S -0.00412 0.01081 -0.00463 0.01088 -0.01586 170 2S -0.00540 0.01199 -0.00026 0.02095 -0.02861 171 21 C 1S 0.01244 -0.02357 0.03610 -0.02993 0.04416 172 2S -0.02396 0.03949 -0.07425 0.05493 -0.09016 173 2PX -0.04793 0.10354 -0.10599 0.09315 -0.15618 174 2PY 0.02370 -0.04938 0.08835 -0.03170 0.07077 175 2PZ -0.04591 0.09404 -0.13913 0.08275 -0.13091 176 3S 0.00574 0.02216 -0.05728 0.11769 -0.11984 177 3PX -0.00940 0.03228 -0.05680 0.04707 -0.07744 178 3PY 0.00507 -0.00881 0.04975 0.00339 0.03343 179 3PZ -0.00844 0.03020 -0.07264 0.04267 -0.05936 180 4XX -0.00124 0.00157 0.00790 0.00282 -0.00509 181 4YY 0.00066 -0.00219 0.00161 -0.00987 0.00165 182 4ZZ -0.00153 0.00225 -0.00636 0.00273 0.00848 183 4XY 0.00307 -0.00569 0.00321 0.00245 0.00650 184 4XZ -0.00456 0.00899 -0.00381 0.00622 -0.00419 185 4YZ 0.00296 -0.00533 0.00632 0.00256 0.00393 186 22 H 1S 0.00836 -0.01923 0.00783 -0.00213 0.03480 187 2S 0.01324 -0.02578 -0.00581 -0.01059 0.08285 188 23 H 1S 0.00784 -0.02317 0.02371 -0.00465 0.01465 189 2S 0.01198 -0.02844 0.06287 -0.00790 0.01754 36 37 38 39 40 36 3S 0.29363 37 3PX 0.03137 0.13452 38 3PY 0.00445 0.02087 0.05439 39 3PZ -0.02132 -0.05104 -0.00140 0.08690 40 4XX -0.01007 0.00214 0.00208 -0.00293 0.00127 41 4YY 0.00408 0.00071 -0.00642 -0.00123 -0.00040 42 4ZZ -0.00796 -0.00300 0.00273 0.00382 0.00022 43 4XY -0.00191 0.00336 0.00167 -0.00001 0.00012 44 4XZ 0.00467 0.00246 0.00207 -0.00273 0.00009 45 4YZ 0.00247 0.00016 0.00084 0.00367 -0.00033 46 4 C 1S -0.01204 0.00123 -0.01123 -0.01450 0.00275 47 2S 0.03989 -0.00107 0.02914 0.03845 -0.00570 48 2PX -0.00222 0.13400 0.01797 -0.08769 0.00646 49 2PY -0.05287 0.00036 -0.00617 -0.07197 0.00277 50 2PZ -0.16227 -0.05749 -0.06282 -0.04935 0.00710 51 3S -0.02062 0.00533 0.01664 0.00407 -0.00163 52 3PX 0.01954 0.08765 0.01811 -0.04373 0.00327 53 3PY -0.00713 0.01722 0.00189 -0.04175 0.00219 54 3PZ -0.03122 -0.03953 -0.01565 0.00715 0.00056 55 4XX -0.00339 -0.00206 -0.00128 -0.00047 0.00031 56 4YY -0.00243 -0.00142 -0.00390 -0.00119 -0.00012 57 4ZZ 0.00650 0.00441 0.00290 -0.00263 0.00007 58 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 59 4XZ -0.00011 -0.00561 -0.00002 0.00236 -0.00013 60 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 61 5 H 1S 0.03976 -0.00069 0.00621 0.02891 -0.00008 62 2S 0.04600 -0.00682 0.01437 0.04554 -0.00094 63 6 H 1S -0.05136 0.00536 -0.00707 -0.01816 0.00274 64 2S -0.05570 0.00626 -0.00969 -0.03605 0.00427 65 7 C 1S -0.00191 0.00291 -0.00120 -0.00260 0.00024 66 2S -0.00263 -0.00731 -0.00026 0.00499 -0.00030 67 2PX -0.00498 0.01489 -0.01267 0.00068 -0.00127 68 2PY 0.00299 0.01429 -0.00283 -0.01857 0.00119 69 2PZ -0.00920 -0.02578 0.00905 -0.00178 0.00139 70 3S -0.00972 -0.00300 -0.00287 -0.00038 0.00012 71 3PX -0.00118 0.01717 -0.00775 -0.00679 -0.00033 72 3PY 0.00633 -0.01236 0.00361 0.00139 -0.00014 73 3PZ -0.00801 -0.01413 0.00454 -0.00699 0.00142 74 4XX 0.00044 -0.00098 0.00086 -0.00015 -0.00003 75 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 76 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 77 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 78 4XZ -0.00077 0.00234 -0.00078 -0.00177 0.00009 79 4YZ -0.00203 -0.00403 -0.00121 0.00259 -0.00017 80 8 H 1S 0.00795 0.02138 -0.00249 -0.01045 0.00033 81 2S 0.00729 0.03646 -0.00298 -0.02164 0.00129 82 9 C 1S 0.00644 0.00004 -0.00140 0.00539 -0.00117 83 2S -0.00116 0.00216 0.00541 -0.00890 0.00203 84 2PX 0.00326 -0.06336 -0.00961 0.04568 -0.00413 85 2PY 0.00314 -0.01663 0.00038 0.02346 -0.00260 86 2PZ 0.03659 0.06048 0.02170 -0.04289 0.00356 87 3S 0.01386 0.01591 0.01742 -0.01388 0.00247 88 3PX 0.00397 -0.04191 -0.00785 0.03718 -0.00353 89 3PY 0.00072 -0.02786 -0.00033 0.02219 -0.00196 90 3PZ 0.01978 0.03868 0.01252 -0.02314 0.00187 91 4XX 0.00639 0.00377 0.00275 -0.00392 -0.00016 92 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 93 4ZZ -0.00389 -0.00145 -0.00225 0.00186 0.00014 94 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 95 4XZ -0.00236 -0.00458 -0.00115 0.00211 0.00007 96 4YZ -0.00168 -0.00232 0.00026 -0.00022 0.00008 97 10 H 1S -0.02752 -0.02253 -0.01071 0.00694 0.00073 98 2S -0.03281 -0.04293 -0.01628 0.02359 -0.00068 99 11 H 1S 0.11157 0.00251 -0.08503 -0.01076 -0.00811 100 2S 0.03260 -0.00814 -0.07297 0.00338 -0.00547 101 12 H 1S 0.00684 0.00885 -0.00887 -0.00706 0.00003 102 2S 0.01580 0.02049 -0.00300 -0.01988 0.00000 103 13 O 1S 0.00458 -0.00208 0.00260 0.00092 -0.00012 104 2S -0.01158 0.00613 -0.00614 -0.00468 0.00034 105 2PX 0.01290 -0.00673 0.01522 0.00521 -0.00028 106 2PY 0.00844 -0.00802 -0.00076 0.00885 -0.00028 107 2PZ -0.00229 0.00041 -0.01155 0.00889 -0.00064 108 3S -0.00787 0.01128 -0.00441 0.00204 -0.00003 109 3PX 0.00787 -0.00337 0.01148 -0.00047 0.00008 110 3PY 0.00529 -0.00635 -0.00115 0.00583 -0.00023 111 3PZ -0.00106 0.00408 -0.00958 0.00422 -0.00059 112 4XX -0.00078 -0.00132 -0.00004 0.00027 0.00006 113 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 114 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 115 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 116 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 117 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 118 14 C 1S -0.00368 -0.00193 -0.00126 0.00180 0.00012 119 2S 0.00582 0.00375 0.00123 -0.00621 -0.00003 120 2PX -0.01153 -0.00371 -0.00220 0.01196 0.00057 121 2PY -0.01393 -0.01391 0.00030 0.01122 0.00046 122 2PZ 0.00544 -0.00372 0.00571 0.00116 -0.00027 123 3S 0.00444 0.00689 0.00086 -0.00892 0.00036 124 3PX -0.00017 -0.00164 0.00250 0.00283 0.00001 125 3PY -0.00332 -0.01831 -0.00133 0.01093 -0.00026 126 3PZ -0.00746 -0.00651 -0.00363 0.00589 0.00012 127 4XX -0.00273 -0.00165 -0.00215 0.00123 0.00011 128 4YY 0.00081 0.00111 0.00083 -0.00030 -0.00009 129 4ZZ 0.00178 0.00018 0.00126 -0.00036 -0.00006 130 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 131 4XZ 0.00332 0.00066 0.00188 -0.00154 -0.00013 132 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 133 15 H 1S -0.01622 -0.00528 -0.01054 0.00922 0.00061 134 2S -0.02889 -0.01282 -0.01949 0.01838 0.00067 135 16 H 1S 0.01211 0.00157 0.00877 -0.00403 -0.00031 136 2S 0.02089 0.00650 0.01476 -0.00780 -0.00056 137 17 O 1S 0.00144 0.00262 -0.00208 -0.00641 0.00006 138 2S 0.00390 -0.00682 0.00696 0.01294 -0.00007 139 2PX 0.04879 0.04549 0.02810 -0.03119 -0.00328 140 2PY 0.02109 -0.01182 -0.00724 -0.01289 -0.00016 141 2PZ -0.09223 -0.03816 -0.05306 0.04304 0.00251 142 3S -0.02044 -0.02382 0.00114 0.02509 -0.00018 143 3PX 0.04113 0.03454 0.02407 -0.02367 -0.00192 144 3PY 0.00960 -0.01159 -0.00616 -0.00743 0.00012 145 3PZ -0.06538 -0.03387 -0.03858 0.03643 0.00158 146 4XX 0.00032 0.00300 0.00034 -0.00159 0.00023 147 4YY 0.00178 -0.00115 -0.00061 -0.00051 -0.00007 148 4ZZ 0.00201 -0.00059 0.00102 0.00014 -0.00017 149 4XY 0.00204 0.00209 0.00097 -0.00127 -0.00014 150 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 151 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 152 18 C 1S 0.00063 -0.00005 0.00297 -0.00497 0.00045 153 2S -0.00690 0.00390 -0.00872 0.00966 -0.00095 154 2PX 0.01490 0.01468 0.02169 0.02705 -0.00047 155 2PY 0.02629 -0.01497 0.01261 -0.01784 0.00243 156 2PZ -0.01126 0.00688 0.01258 0.01017 -0.00109 157 3S -0.00943 -0.02902 -0.02680 0.03638 -0.00264 158 3PX 0.01043 0.00965 0.01198 0.01672 0.00002 159 3PY 0.01953 -0.00005 0.01613 -0.01327 0.00159 160 3PZ -0.00763 0.00020 0.00304 0.01046 -0.00061 161 4XX -0.00068 -0.00403 0.00000 0.00058 -0.00003 162 4YY 0.00048 0.00173 0.00037 -0.00042 0.00006 163 4ZZ 0.00034 0.00215 -0.00033 -0.00125 0.00010 164 4XY -0.00075 0.00167 0.00002 0.00246 0.00019 165 4XZ -0.00067 0.00002 0.00076 0.00126 -0.00006 166 4YZ -0.00238 0.00205 -0.00053 0.00114 -0.00022 167 19 H 1S -0.00710 -0.02217 -0.00996 -0.01261 -0.00032 168 2S -0.00380 -0.02884 -0.00250 -0.01213 -0.00043 169 20 H 1S 0.01430 0.00151 -0.00441 -0.00932 0.00148 170 2S 0.01283 0.01144 -0.00186 -0.01851 0.00240 171 21 C 1S 0.00108 0.00170 -0.00483 0.00524 -0.00217 172 2S 0.01380 -0.01261 0.01500 -0.01806 0.00326 173 2PX 0.06885 -0.04394 0.00849 -0.05919 -0.00834 174 2PY -0.03165 0.03954 -0.01126 0.02971 -0.00374 175 2PZ 0.09340 -0.03900 0.01732 -0.04186 0.00583 176 3S -0.00963 0.01342 0.02715 -0.03145 0.00543 177 3PX 0.01393 -0.02378 0.00354 -0.02816 -0.00302 178 3PY -0.00115 0.02538 -0.00173 0.00866 -0.00205 179 3PZ 0.02435 -0.02248 0.00468 -0.01693 0.00315 180 4XX 0.00364 0.00667 0.00209 -0.00404 0.00072 181 4YY -0.00156 -0.00045 -0.00350 0.00122 -0.00030 182 4ZZ -0.00028 -0.00567 0.00006 0.00431 -0.00057 183 4XY -0.00384 0.00179 0.00227 0.00328 0.00043 184 4XZ 0.00794 -0.00104 0.00119 -0.00202 -0.00031 185 4YZ -0.00518 0.00284 0.00179 0.00106 -0.00007 186 22 H 1S -0.03974 -0.00859 0.00046 0.01725 -0.00315 187 2S -0.04435 -0.02824 -0.00502 0.03714 -0.00458 188 23 H 1S -0.01004 0.02695 0.01211 0.00689 0.00853 189 2S -0.00440 0.04468 0.01398 -0.00205 0.00744 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ -0.00034 -0.00007 0.00002 0.00090 45 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 46 4 C 1S 0.00161 -0.00434 -0.00115 -0.00132 -0.00436 47 2S -0.00336 0.00758 0.00233 0.00235 0.00872 48 2PX 0.00018 -0.00511 0.00460 0.01200 -0.00392 49 2PY 0.01232 -0.00900 0.00024 -0.00173 0.00303 50 2PZ 0.00172 0.00396 -0.00387 -0.00221 -0.00980 51 3S -0.00545 0.00805 0.00182 0.00124 0.00543 52 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 53 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 54 3PZ 0.00070 0.00238 -0.00168 -0.00240 -0.00183 55 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 56 4YY 0.00096 -0.00048 -0.00005 -0.00026 0.00008 57 4ZZ -0.00069 0.00016 0.00003 0.00040 -0.00031 58 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 59 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 60 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 62 2S -0.00367 0.00154 -0.00001 -0.00002 -0.00035 63 6 H 1S -0.00556 0.00659 -0.00009 0.00402 -0.00405 64 2S -0.00528 0.00408 -0.00094 0.00382 -0.00628 65 7 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 66 2S 0.00036 0.00038 0.00024 -0.00107 -0.00040 67 2PX 0.00064 -0.00194 -0.00122 0.00620 0.00130 68 2PY -0.00103 0.00083 -0.00074 -0.00142 0.00016 69 2PZ -0.00063 0.00185 0.00073 -0.00556 -0.00105 70 3S 0.00170 0.00004 0.00048 -0.00208 -0.00116 71 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 72 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 74 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 75 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 77 4XY -0.00012 0.00003 0.00009 -0.00026 -0.00010 78 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 79 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 81 2S -0.00042 -0.00109 -0.00013 0.00196 0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 83 2S -0.00132 0.00005 0.00072 -0.00281 -0.00076 84 2PX 0.00200 -0.00062 -0.00214 0.00601 0.00201 85 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00169 87 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 88 3PX 0.00205 -0.00071 -0.00115 0.00415 0.00204 89 3PY -0.00003 0.00085 -0.00007 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 -0.00211 -0.00043 91 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 92 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 94 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 95 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 96 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 97 10 H 1S -0.00119 0.00146 -0.00044 -0.00289 0.00033 98 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 99 11 H 1S 0.01662 -0.01016 -0.00238 -0.00185 0.00061 100 2S 0.01575 -0.00812 -0.00163 -0.00344 0.00081 101 12 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 102 2S 0.00156 -0.00131 -0.00078 0.00002 0.00045 103 13 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 104 2S 0.00020 0.00019 -0.00022 -0.00001 -0.00002 105 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 106 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 107 2PZ 0.00105 -0.00054 -0.00061 0.00291 0.00067 108 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 109 3PX -0.00017 0.00021 0.00088 -0.00171 -0.00056 110 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 111 3PZ 0.00085 -0.00068 -0.00053 0.00292 0.00055 112 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 113 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 114 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 115 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 116 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 117 4YZ -0.00001 -0.00001 0.00000 -0.00002 -0.00001 118 14 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 119 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 120 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 121 2PY -0.00012 0.00036 -0.00032 -0.00031 0.00006 122 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 123 3S -0.00018 0.00016 0.00023 -0.00132 -0.00028 124 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 125 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 126 3PZ 0.00009 0.00010 -0.00030 0.00019 0.00027 127 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 128 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 129 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 130 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 131 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 132 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 133 15 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 134 2S 0.00015 -0.00040 -0.00043 0.00175 0.00049 135 16 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 136 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 137 17 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 138 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 139 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 140 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 141 2PZ 0.00015 0.00078 -0.00019 -0.00164 0.00033 142 3S -0.00078 0.00104 -0.00071 -0.00045 -0.00033 143 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 144 3PY -0.00010 0.00035 -0.00010 -0.00087 -0.00035 145 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 146 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 147 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 148 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 149 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 150 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 151 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 152 18 C 1S -0.00142 0.00046 0.00079 0.00011 0.00080 153 2S 0.00319 -0.00115 -0.00143 -0.00021 -0.00155 154 2PX 0.00069 -0.00134 -0.00048 0.00108 -0.00075 155 2PY -0.00807 0.00238 0.00548 0.00207 0.00493 156 2PZ 0.00085 -0.00022 -0.00059 0.00078 -0.00059 157 3S 0.00574 -0.00201 -0.00198 -0.00035 -0.00157 158 3PX -0.00022 -0.00032 -0.00015 0.00028 -0.00036 159 3PY -0.00556 0.00155 0.00251 0.00257 0.00196 160 3PZ 0.00032 0.00031 -0.00042 0.00025 -0.00007 161 4XX -0.00010 0.00014 0.00020 -0.00013 0.00011 162 4YY 0.00009 -0.00005 -0.00026 0.00024 -0.00023 163 4ZZ -0.00023 0.00001 0.00012 0.00004 0.00014 164 4XY 0.00017 -0.00019 0.00005 -0.00006 0.00017 165 4XZ 0.00006 -0.00004 -0.00001 0.00006 -0.00001 166 4YZ 0.00012 0.00025 0.00011 -0.00007 0.00011 167 19 H 1S -0.00102 0.00149 0.00087 -0.00039 0.00054 168 2S -0.00203 0.00252 0.00114 -0.00119 0.00035 169 20 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 170 2S -0.00248 -0.00056 0.00055 0.00038 0.00068 171 21 C 1S 0.00156 -0.00143 0.00238 -0.00437 0.00279 172 2S -0.00346 0.00169 -0.00462 0.00809 -0.00537 173 2PX -0.00283 0.00375 -0.00337 0.00316 -0.00631 174 2PY 0.00944 -0.00315 -0.00345 -0.00565 -0.00257 175 2PZ -0.00291 -0.00993 -0.00553 0.00345 -0.00441 176 3S -0.00725 0.00263 -0.00421 0.01030 -0.00640 177 3PX -0.00228 0.00258 -0.00160 0.00110 -0.00361 178 3PY 0.00365 -0.00115 -0.00157 -0.00311 -0.00079 179 3PZ -0.00215 -0.00367 -0.00259 0.00117 -0.00220 180 4XX -0.00025 -0.00050 0.00023 0.00024 0.00007 181 4YY 0.00084 -0.00035 -0.00017 -0.00032 -0.00012 182 4ZZ -0.00041 0.00080 0.00011 -0.00005 0.00033 183 4XY -0.00024 0.00003 0.00014 -0.00001 0.00019 184 4XZ -0.00014 -0.00018 -0.00017 0.00018 -0.00010 185 4YZ -0.00018 0.00051 0.00025 0.00001 0.00011 186 22 H 1S -0.00269 0.00875 0.00196 0.00198 0.00113 187 2S -0.00206 0.00871 0.00230 -0.00141 0.00288 188 23 H 1S -0.00238 -0.00293 0.00079 0.00297 0.00156 189 2S -0.00166 -0.00322 0.00206 0.00036 0.00201 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX 0.00141 -0.00252 0.35517 49 2PY 0.00097 0.00035 0.00138 0.41443 50 2PZ -0.00131 -0.00543 0.03125 0.00024 0.40211 51 3S -0.15831 0.24229 -0.00293 0.01319 0.04226 52 3PX -0.00113 0.00315 0.21934 0.01076 -0.03528 53 3PY 0.00250 -0.01343 0.02699 0.13650 -0.00086 54 3PZ -0.00982 0.03047 -0.04210 -0.01220 0.12273 55 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00348 56 4YY -0.01693 -0.00310 -0.00130 0.01323 0.00400 57 4ZZ -0.01781 -0.00165 0.00665 -0.01342 -0.00164 58 4XY 0.00134 -0.00254 -0.00125 0.00157 -0.00728 59 4XZ -0.00350 0.00743 -0.00286 -0.00739 0.00688 60 4YZ 0.00175 -0.00280 -0.00873 0.00070 -0.01435 61 5 H 1S 0.01228 -0.02561 -0.00301 -0.04308 -0.02278 62 2S 0.01413 -0.02480 -0.01684 -0.08413 -0.04844 63 6 H 1S -0.06047 0.11437 0.10777 -0.13117 0.20433 64 2S -0.01307 0.02614 0.10370 -0.11560 0.18749 65 7 C 1S -0.00081 0.00203 0.00961 0.00215 -0.00592 66 2S 0.00108 -0.00181 -0.02495 -0.00413 0.01178 67 2PX -0.00283 0.00628 0.07965 0.01589 -0.04184 68 2PY -0.00030 0.00017 -0.00872 -0.00477 0.00048 69 2PZ 0.00255 -0.00486 -0.07394 -0.01331 0.03687 70 3S 0.00323 -0.01717 -0.02579 -0.00648 0.04042 71 3PX -0.00174 0.00019 0.07632 0.02023 -0.03055 72 3PY -0.00072 0.00700 -0.03395 -0.00778 0.00102 73 3PZ 0.00133 -0.00757 -0.04358 -0.00502 0.03448 74 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 75 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 76 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 77 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 78 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 79 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 80 8 H 1S -0.00026 -0.00090 0.01476 0.00168 -0.00642 81 2S -0.00046 -0.00318 0.04093 0.01072 -0.01043 82 9 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 83 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01440 84 2PX -0.00434 0.01454 0.01847 0.00450 -0.02132 85 2PY -0.00049 0.00142 0.00663 0.00325 -0.00217 86 2PZ 0.00469 -0.01529 -0.00157 -0.00045 0.01567 87 3S 0.00628 0.00376 -0.02075 -0.00934 -0.00709 88 3PX -0.00386 0.01646 0.02052 0.00476 -0.03441 89 3PY -0.00121 0.01052 -0.00787 -0.00276 -0.01737 90 3PZ 0.00700 -0.00538 -0.00985 -0.00211 -0.00167 91 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 92 4YY -0.00029 -0.00008 -0.00186 0.00028 0.00138 93 4ZZ -0.00095 0.00042 0.00118 0.00019 -0.00156 94 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 95 4XZ 0.00034 -0.00041 -0.00640 -0.00051 0.00303 96 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 97 10 H 1S -0.00109 0.00303 -0.02316 -0.00385 0.00498 98 2S -0.00149 0.00770 -0.03343 -0.00298 -0.00294 99 11 H 1S 0.01201 -0.02505 -0.00098 0.03530 0.02657 100 2S 0.01330 -0.02557 -0.00980 0.07178 0.04537 101 12 H 1S -0.00834 0.01854 -0.00157 0.03521 -0.00166 102 2S -0.01169 0.02553 0.00341 0.06911 -0.01172 103 13 O 1S 0.00018 -0.00032 -0.00064 0.00007 0.00055 104 2S 0.00030 -0.00040 0.00313 0.00067 -0.00035 105 2PX 0.00062 0.00051 -0.02008 -0.00058 0.01190 106 2PY -0.00034 0.00149 0.00168 0.00222 0.00108 107 2PZ -0.00117 0.00069 0.02973 0.00332 -0.01575 108 3S -0.00278 0.00563 -0.00739 -0.00388 -0.00661 109 3PX 0.00096 -0.00146 -0.01783 -0.00060 0.01389 110 3PY 0.00088 -0.00020 0.00991 0.00308 -0.00116 111 3PZ -0.00122 0.00050 0.03371 0.00486 -0.01601 112 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 113 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 114 4ZZ 0.00034 -0.00016 0.00314 0.00065 -0.00098 115 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 116 4XZ -0.00003 0.00005 -0.00067 -0.00016 0.00021 117 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 118 14 C 1S -0.00021 0.00037 0.00256 0.00074 -0.00130 119 2S 0.00045 -0.00093 -0.01071 -0.00232 0.00345 120 2PX -0.00019 -0.00089 0.00184 0.00183 0.00042 121 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 122 2PZ 0.00044 0.00037 -0.00407 0.00065 -0.00103 123 3S 0.00164 -0.00175 -0.00666 -0.00142 0.00526 124 3PX -0.00074 0.00010 -0.02493 -0.00075 0.00664 125 3PY 0.00013 -0.00005 -0.01587 -0.00148 0.00358 126 3PZ 0.00020 -0.00051 -0.00434 0.00234 -0.00296 127 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 128 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 129 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 130 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 131 4XZ 0.00018 0.00039 -0.00042 -0.00028 0.00030 132 4YZ 0.00001 0.00058 0.00207 -0.00004 -0.00072 133 15 H 1S -0.00043 -0.00223 0.00289 0.00129 -0.00121 134 2S -0.00064 -0.00290 0.02271 0.00477 -0.01122 135 16 H 1S 0.00050 0.00107 -0.00438 -0.00074 0.00111 136 2S 0.00031 0.00288 0.01399 -0.00266 -0.00044 137 17 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 138 2S 0.00099 -0.00334 -0.01491 0.00049 0.00319 139 2PX -0.00076 0.01200 0.02458 -0.00146 -0.00917 140 2PY 0.00049 -0.00002 -0.00757 -0.00365 0.00456 141 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 142 3S -0.00252 -0.00866 -0.03773 0.00002 0.02601 143 3PX 0.00044 0.00850 0.01227 -0.00192 -0.00782 144 3PY -0.00029 -0.00156 -0.01626 -0.00301 0.01029 145 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 146 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 147 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 148 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 149 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 150 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 151 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00007 152 18 C 1S -0.00268 0.00518 -0.00449 0.00369 -0.00385 153 2S 0.00477 -0.00901 0.01317 -0.00691 0.00530 154 2PX 0.00575 -0.00901 0.01476 -0.01709 0.00026 155 2PY -0.00391 0.00922 0.01095 -0.01172 -0.02808 156 2PZ 0.00545 -0.01012 0.01765 -0.01847 -0.00076 157 3S 0.01276 -0.02472 0.01195 -0.02744 0.02150 158 3PX 0.00401 -0.00652 0.00235 -0.02113 -0.00155 159 3PY -0.00321 0.00782 0.02237 -0.00754 -0.02811 160 3PZ 0.00300 -0.00544 -0.00002 -0.01412 0.00027 161 4XX -0.00003 0.00016 -0.00104 -0.00096 0.00005 162 4YY -0.00013 0.00028 0.00171 0.00189 0.00034 163 4ZZ -0.00006 -0.00015 -0.00005 -0.00125 -0.00056 164 4XY -0.00012 0.00054 0.00063 0.00033 -0.00079 165 4XZ 0.00034 -0.00061 0.00073 -0.00126 -0.00051 166 4YZ -0.00016 0.00069 -0.00022 -0.00094 -0.00099 167 19 H 1S -0.00129 0.00195 -0.00673 -0.00025 -0.00058 168 2S -0.00201 0.00357 -0.02592 -0.00483 0.00549 169 20 H 1S -0.00054 0.00024 0.00221 0.00240 -0.00168 170 2S -0.00112 0.00003 -0.00420 0.00404 0.00327 171 21 C 1S -0.00306 0.00583 -0.00800 -0.00178 -0.01006 172 2S 0.00645 -0.01548 0.01869 0.00613 0.02652 173 2PX 0.00665 -0.01796 -0.01458 0.00156 0.04035 174 2PY -0.00144 0.00331 -0.00706 0.00385 -0.00500 175 2PZ 0.01299 -0.03364 0.02311 0.01222 0.03948 176 3S 0.00807 -0.01542 0.07165 -0.00857 0.03253 177 3PX 0.00507 -0.01254 -0.00726 -0.01111 0.03984 178 3PY -0.00349 0.00782 -0.01744 0.00436 -0.01670 179 3PZ 0.00772 -0.01716 0.00500 0.00147 0.02930 180 4XX 0.00040 -0.00111 0.00869 0.00081 -0.00240 181 4YY 0.00066 -0.00160 0.00031 0.00172 0.00372 182 4ZZ -0.00193 0.00383 -0.00968 -0.00409 -0.00455 183 4XY -0.00037 0.00095 0.00075 -0.00159 -0.00273 184 4XZ -0.00028 0.00057 -0.00043 -0.00099 -0.00335 185 4YZ -0.00043 0.00132 0.00132 -0.00071 -0.00276 186 22 H 1S -0.00765 0.01862 -0.02813 -0.01509 -0.01741 187 2S -0.01117 0.02683 -0.07203 -0.02260 -0.02836 188 23 H 1S 0.00146 -0.00213 0.03906 0.00249 -0.01313 189 2S 0.00149 -0.00234 0.03686 -0.00130 -0.01420 51 52 53 54 55 51 3S 0.23669 52 3PX -0.00654 0.14683 53 3PY 0.00805 0.02139 0.05808 54 3PZ 0.02200 -0.04332 -0.01314 0.05821 55 4XX -0.00857 -0.00095 -0.00047 0.00024 0.00073 56 4YY -0.00281 -0.00122 0.00303 0.00085 0.00012 57 4ZZ 0.00017 0.00369 -0.00273 -0.00117 0.00023 58 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 59 4XZ 0.00603 -0.00243 -0.00263 0.00329 -0.00011 60 4YZ -0.00534 -0.00323 -0.00014 -0.00261 -0.00002 61 5 H 1S -0.06018 0.00165 -0.01990 0.00237 0.00081 62 2S -0.06560 -0.00206 -0.03592 0.00211 0.00146 63 6 H 1S 0.11163 0.03755 -0.03850 0.06088 -0.00202 64 2S 0.05137 0.03644 -0.02565 0.04162 0.00089 65 7 C 1S 0.00055 0.00684 0.00000 -0.00510 -0.00014 66 2S 0.00014 -0.01758 -0.00212 0.00932 0.00020 67 2PX 0.01601 0.06942 0.02340 -0.04614 -0.00029 68 2PY 0.01391 -0.01269 -0.00348 0.00076 -0.00023 69 2PZ -0.01085 -0.06699 -0.02408 0.03747 0.00057 70 3S -0.01587 -0.02580 -0.00757 0.02021 0.00058 71 3PX 0.01134 0.06201 0.02277 -0.03715 -0.00019 72 3PY 0.00544 -0.02754 -0.00861 0.01207 0.00002 73 3PZ -0.00497 -0.04225 -0.01210 0.02570 0.00055 74 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 75 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 76 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 77 4XY 0.00110 -0.00146 0.00024 0.00013 -0.00005 78 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00001 79 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 80 8 H 1S 0.00978 0.01277 0.00787 -0.00835 -0.00030 81 2S 0.01502 0.03173 0.01642 -0.01835 -0.00041 82 9 C 1S 0.00180 0.00602 0.00356 -0.00327 -0.00073 83 2S -0.00137 -0.01485 -0.00375 0.01038 0.00068 84 2PX -0.02213 0.02983 -0.00265 -0.00668 0.00074 85 2PY -0.01129 0.01356 0.00681 -0.00127 -0.00005 86 2PZ 0.00471 -0.01380 0.00870 0.01236 -0.00027 87 3S 0.00523 -0.02073 -0.00414 0.01028 0.00014 88 3PX -0.01597 0.02880 -0.00350 -0.01178 -0.00003 89 3PY 0.00056 0.00180 -0.00221 -0.00331 -0.00001 90 3PZ 0.00406 -0.01375 0.00165 0.00583 -0.00048 91 4XX -0.00201 0.00155 0.00031 0.00088 -0.00008 92 4YY -0.00025 -0.00116 -0.00012 0.00057 0.00000 93 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 94 4XY 0.00148 0.00406 0.00142 -0.00286 -0.00001 95 4XZ 0.00014 -0.00435 -0.00108 0.00204 0.00014 96 4YZ 0.00005 -0.00456 -0.00177 0.00225 0.00004 97 10 H 1S 0.00798 -0.01781 -0.01076 0.00166 0.00048 98 2S 0.00760 -0.02038 -0.01382 0.00011 0.00043 99 11 H 1S -0.05396 -0.00252 0.00018 0.01405 -0.00034 100 2S -0.05133 -0.00958 0.00649 0.02119 0.00002 101 12 H 1S 0.05321 0.00060 0.03275 0.00181 -0.00046 102 2S 0.05940 0.00547 0.04660 -0.00345 -0.00112 103 13 O 1S -0.00150 -0.00036 0.00011 0.00205 0.00009 104 2S 0.00641 0.00155 0.00106 -0.00568 -0.00030 105 2PX -0.00859 -0.02171 -0.00219 0.01807 -0.00010 106 2PY -0.00837 0.00127 0.00103 0.00503 0.00007 107 2PZ -0.01129 0.03544 -0.00038 -0.01219 -0.00015 108 3S 0.00589 -0.00152 -0.00014 -0.00465 -0.00071 109 3PX -0.00562 -0.02052 -0.00228 0.01532 0.00000 110 3PY -0.00724 0.00687 0.00143 0.00110 0.00011 111 3PZ -0.00616 0.03491 0.00291 -0.01453 -0.00016 112 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00002 113 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 114 4ZZ -0.00002 0.00210 0.00084 -0.00107 -0.00001 115 4XY 0.00006 0.00108 0.00008 -0.00072 0.00001 116 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 117 4YZ 0.00040 -0.00051 0.00017 -0.00003 0.00001 118 14 C 1S 0.00095 0.00300 0.00022 -0.00183 -0.00009 119 2S 0.00128 -0.01040 -0.00173 0.00465 0.00005 120 2PX -0.00190 0.00523 0.00230 -0.00312 -0.00001 121 2PY -0.00093 -0.00692 -0.00236 0.00257 0.00017 122 2PZ -0.00742 -0.00286 0.00161 0.00212 0.00037 123 3S 0.00125 -0.00938 -0.00196 0.00542 0.00004 124 3PX -0.00036 -0.01784 -0.00140 0.00729 -0.00007 125 3PY -0.00331 -0.00998 -0.00366 0.00533 0.00030 126 3PZ 0.00191 0.00053 0.00216 -0.00404 0.00023 127 4XX 0.00161 0.00123 0.00035 -0.00157 0.00007 128 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 129 4ZZ -0.00114 -0.00005 -0.00003 0.00055 0.00000 130 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 131 4XZ -0.00144 -0.00114 -0.00035 0.00147 0.00000 132 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 133 15 H 1S 0.00699 0.00701 0.00194 -0.00766 0.00009 134 2S 0.01048 0.02742 0.00602 -0.02107 0.00026 135 16 H 1S -0.00792 -0.00602 -0.00033 0.00600 0.00017 136 2S -0.01361 0.00451 -0.00105 0.00648 0.00001 137 17 O 1S 0.00145 0.00170 -0.00117 -0.00121 0.00003 138 2S -0.00729 -0.00502 0.00105 0.00430 0.00029 139 2PX -0.02300 0.00610 -0.00431 0.01175 -0.00189 140 2PY 0.00494 -0.01113 -0.00433 0.00844 0.00082 141 2PZ 0.05108 0.00743 0.01535 -0.03943 0.00109 142 3S -0.00299 -0.01932 0.00176 0.00851 0.00056 143 3PX -0.01870 -0.00004 -0.00418 0.01155 -0.00131 144 3PY 0.00436 -0.01577 -0.00375 0.00897 0.00067 145 3PZ 0.03329 0.00942 0.01008 -0.02905 0.00086 146 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 147 4YY 0.00035 -0.00150 -0.00035 0.00067 0.00004 148 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 149 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 150 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 151 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 152 18 C 1S 0.01311 -0.00380 0.00348 -0.00236 -0.00035 153 2S -0.02268 0.00985 -0.00516 0.00299 0.00054 154 2PX -0.06528 0.02459 -0.01158 0.01823 0.00036 155 2PY 0.01713 0.01255 -0.00781 -0.01600 0.00008 156 2PZ -0.04687 0.01385 -0.02514 0.00416 0.00075 157 3S -0.06193 0.01100 -0.02380 0.01170 0.00171 158 3PX -0.03593 0.00872 -0.01071 0.01062 0.00035 159 3PY 0.01388 0.01970 0.00107 -0.01567 -0.00007 160 3PZ -0.02415 0.00261 -0.01506 0.00322 0.00046 161 4XX -0.00046 -0.00163 -0.00205 0.00065 0.00006 162 4YY 0.00085 0.00142 0.00180 0.00018 0.00000 163 4ZZ 0.00166 0.00045 0.00059 -0.00151 -0.00007 164 4XY -0.00174 0.00133 -0.00012 0.00093 -0.00001 165 4XZ -0.00292 0.00088 -0.00124 0.00014 0.00001 166 4YZ 0.00025 -0.00013 -0.00139 -0.00026 -0.00005 167 19 H 1S 0.02356 -0.01370 -0.00499 -0.00835 0.00027 168 2S 0.02296 -0.02955 -0.00940 0.00075 0.00023 169 20 H 1S 0.01613 0.00419 0.01298 -0.00568 -0.00017 170 2S 0.02478 -0.00012 0.01712 -0.00734 -0.00038 171 21 C 1S 0.00445 -0.00641 -0.00523 -0.00358 -0.00080 172 2S -0.01031 0.01376 0.00970 0.00672 0.00130 173 2PX 0.01306 -0.02221 0.01513 -0.00045 0.00055 174 2PY -0.01035 -0.00645 0.00588 0.00699 -0.00089 175 2PZ -0.02966 0.01983 0.03845 0.01132 0.00258 176 3S 0.01326 0.04951 0.02287 -0.00732 0.00151 177 3PX 0.00856 -0.01468 0.00355 0.00515 0.00067 178 3PY 0.00848 -0.01149 0.00722 0.00017 -0.00085 179 3PZ -0.00549 0.00461 0.01771 0.00543 0.00143 180 4XX -0.00076 0.00586 0.00179 -0.00163 -0.00001 181 4YY -0.00258 -0.00026 0.00013 0.00133 0.00005 182 4ZZ 0.00336 -0.00567 -0.00314 -0.00042 -0.00011 183 4XY -0.00144 0.00151 -0.00104 0.00007 -0.00001 184 4XZ 0.00060 0.00015 0.00100 -0.00128 -0.00005 185 4YZ 0.00064 0.00078 -0.00167 -0.00106 -0.00009 186 22 H 1S 0.02094 -0.01980 -0.02579 -0.00544 -0.00086 187 2S 0.02510 -0.04658 -0.03339 -0.00233 -0.00103 188 23 H 1S -0.01504 0.03448 0.00229 -0.00079 0.00050 189 2S -0.01376 0.02832 0.00084 -0.00003 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ -0.00029 0.00017 -0.00002 0.00070 60 4YZ 0.00007 -0.00015 0.00032 -0.00039 0.00134 61 5 H 1S 0.00188 0.00086 0.00413 -0.00004 0.00776 62 2S -0.00151 0.00199 0.00450 0.00046 0.00807 63 6 H 1S -0.00400 0.00568 -0.00595 0.00816 -0.01197 64 2S -0.00350 0.00601 -0.00552 0.00609 -0.01151 65 7 C 1S -0.00010 0.00004 0.00000 0.00007 0.00005 66 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 67 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 68 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 70 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 71 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00090 72 3PY -0.00056 0.00039 0.00069 0.00027 0.00071 73 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 74 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 75 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 76 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 77 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 78 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 79 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 81 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 83 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 84 2PX 0.00204 -0.00379 0.00483 0.00371 -0.00084 85 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 87 3S -0.00167 0.00223 -0.00139 -0.00138 0.00158 88 3PX 0.00135 -0.00275 0.00429 0.00246 0.00007 89 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 91 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 92 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 93 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 94 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 95 4XZ 0.00004 -0.00024 0.00010 0.00012 0.00001 96 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 98 2S 0.00048 -0.00211 0.00285 0.00166 0.00013 99 11 H 1S 0.00813 -0.00391 0.00110 -0.00251 0.00539 100 2S 0.00887 -0.00647 0.00127 -0.00294 0.00315 101 12 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 102 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 103 13 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 104 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 105 2PX 0.00069 0.00046 0.00128 -0.00034 -0.00087 106 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 107 2PZ -0.00070 -0.00152 -0.00075 0.00058 0.00064 108 3S -0.00058 0.00027 -0.00184 -0.00001 0.00139 109 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 110 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 111 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 112 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 113 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 114 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 115 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 116 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 117 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 118 14 C 1S 0.00001 -0.00012 0.00007 0.00017 -0.00003 119 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 120 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 121 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00029 122 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 123 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 124 3PX 0.00005 -0.00013 -0.00075 -0.00011 0.00037 125 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 126 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00013 127 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 128 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 129 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 130 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 131 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 132 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 133 15 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 134 2S -0.00060 -0.00196 0.00113 0.00088 -0.00011 135 16 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 136 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 137 17 O 1S 0.00028 0.00067 -0.00020 -0.00018 0.00005 138 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 139 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 140 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 141 2PZ -0.00147 -0.00451 0.00238 0.00090 0.00001 142 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 143 3PX 0.00043 0.00271 -0.00153 -0.00093 0.00048 144 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 145 3PZ -0.00085 -0.00363 0.00237 0.00098 0.00000 146 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 147 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 148 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 149 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 150 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 151 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 152 18 C 1S -0.00016 0.00006 -0.00019 -0.00011 -0.00014 153 2S 0.00029 -0.00012 0.00042 0.00015 0.00067 154 2PX -0.00029 0.00036 -0.00099 -0.00019 0.00117 155 2PY -0.00184 0.00130 0.00100 0.00036 0.00007 156 2PZ -0.00088 0.00025 0.00074 0.00048 0.00095 157 3S 0.00200 -0.00190 0.00316 0.00126 0.00103 158 3PX -0.00052 0.00053 -0.00054 -0.00016 0.00135 159 3PY -0.00223 0.00173 0.00070 0.00043 0.00022 160 3PZ -0.00037 -0.00022 0.00025 0.00036 0.00098 161 4XX 0.00001 -0.00005 0.00043 0.00007 -0.00011 162 4YY -0.00009 0.00003 -0.00006 -0.00001 0.00010 163 4ZZ 0.00003 0.00008 -0.00040 -0.00004 -0.00011 164 4XY 0.00007 -0.00016 -0.00004 -0.00014 0.00020 165 4XZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 166 4YZ 0.00002 -0.00011 -0.00006 -0.00013 0.00019 167 19 H 1S -0.00022 0.00006 0.00205 0.00071 -0.00073 168 2S -0.00044 0.00039 0.00214 0.00074 -0.00097 169 20 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 170 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 171 21 C 1S 0.00084 -0.00123 -0.00009 -0.00097 0.00088 172 2S -0.00166 0.00202 0.00010 0.00212 -0.00188 173 2PX -0.00297 0.00498 0.00084 0.00442 -0.00293 174 2PY 0.00122 -0.00142 -0.00141 -0.00173 0.00217 175 2PZ -0.00318 0.00489 0.00066 0.00494 -0.00269 176 3S -0.00463 0.00425 -0.00150 0.00276 -0.00346 177 3PX -0.00173 0.00267 -0.00010 0.00257 -0.00249 178 3PY -0.00016 -0.00012 -0.00119 -0.00113 0.00223 179 3PZ -0.00177 0.00200 -0.00006 0.00265 -0.00177 180 4XX -0.00013 0.00034 -0.00024 -0.00028 -0.00002 181 4YY 0.00035 -0.00027 0.00006 -0.00006 0.00004 182 4ZZ -0.00012 -0.00016 0.00026 0.00023 0.00020 183 4XY -0.00008 -0.00007 -0.00006 -0.00010 0.00004 184 4XZ -0.00025 0.00033 0.00008 0.00020 0.00007 185 4YZ -0.00006 -0.00005 -0.00005 -0.00018 0.00002 186 22 H 1S 0.00025 -0.00164 0.00075 -0.00062 0.00051 187 2S 0.00042 -0.00286 0.00151 -0.00015 0.00175 188 23 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 189 2S 0.00008 0.00050 -0.00209 -0.00260 0.00056 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02492 0.21723 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00020 -0.00032 0.00002 -0.00006 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06335 67 2PX -0.00448 -0.01195 -0.00140 0.00783 0.01175 68 2PY 0.00132 0.00115 0.00105 0.00046 0.00635 69 2PZ 0.00415 0.00746 -0.00024 -0.00695 0.01405 70 3S -0.00487 -0.00908 0.00818 0.01021 -0.17195 71 3PX -0.01026 -0.01681 0.00087 0.00999 0.02120 72 3PY 0.00725 0.01081 -0.00424 -0.00992 0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00676 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ -0.00034 -0.00061 0.00019 0.00060 -0.00382 79 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00390 80 8 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.06712 81 2S -0.00887 -0.01224 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.01933 83 2S -0.00081 -0.00123 0.00178 0.00115 -0.04074 84 2PX -0.00140 0.00781 -0.00449 -0.01194 0.01092 85 2PY -0.00105 -0.00046 -0.00132 -0.00115 -0.08150 86 2PZ -0.00024 -0.00693 0.00415 0.00745 -0.00943 87 3S 0.00819 0.01023 -0.00486 -0.00908 0.00366 88 3PX 0.00087 0.00997 -0.01027 -0.01681 0.00175 89 3PY 0.00425 0.00992 -0.00725 -0.01080 -0.00215 90 3PZ 0.00481 0.00222 -0.00468 -0.00448 -0.00505 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ 0.00019 0.00060 -0.00034 -0.00061 0.00126 96 4YZ 0.00037 0.00057 0.00014 -0.00044 0.00094 97 10 H 1S 0.00126 0.00342 -0.00203 -0.00329 0.01685 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02110 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02696 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00291 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00351 102 2S -0.02781 -0.03282 -0.02017 -0.02681 0.00299 103 13 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 104 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 105 2PX 0.00787 -0.00136 0.00036 -0.00181 0.05525 106 2PY -0.00130 0.00570 0.00029 -0.00247 0.02650 107 2PZ -0.01334 0.00824 -0.00078 -0.00436 0.03854 108 3S 0.00047 0.00858 -0.00178 -0.00258 0.00857 109 3PX 0.00364 -0.00376 0.00173 0.00069 0.02442 110 3PY -0.00135 0.00262 0.00055 -0.00095 0.02159 111 3PZ -0.01084 0.00331 -0.00012 -0.00156 0.01944 112 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 113 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 114 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 115 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 116 4XZ -0.00039 -0.00027 0.00005 0.00015 -0.00528 117 4YZ 0.00060 -0.00033 -0.00007 0.00010 -0.00346 118 14 C 1S -0.00011 0.00007 -0.00011 0.00008 -0.00314 119 2S -0.00046 -0.00106 -0.00047 -0.00106 0.00673 120 2PX -0.00046 0.00132 -0.00046 0.00132 -0.01268 121 2PY 0.00125 0.00019 -0.00124 -0.00019 0.00315 122 2PZ -0.00164 0.00139 -0.00164 0.00140 -0.00739 123 3S 0.00060 -0.00064 0.00058 -0.00066 0.01015 124 3PX -0.00267 -0.00263 -0.00268 -0.00265 -0.01056 125 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00294 126 3PZ -0.00340 -0.00048 -0.00340 -0.00047 -0.00561 127 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 128 4YY 0.00005 -0.00007 0.00005 -0.00008 0.00216 129 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 130 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 131 4XZ 0.00029 -0.00016 0.00029 -0.00016 -0.00080 132 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00033 133 15 H 1S -0.00125 0.00029 -0.00125 0.00030 -0.00128 134 2S -0.00258 0.00180 -0.00257 0.00183 0.00094 135 16 H 1S 0.00014 0.00040 0.00013 0.00040 -0.00640 136 2S 0.00522 0.00336 0.00523 0.00337 -0.00610 137 17 O 1S -0.00024 -0.00051 0.00130 -0.00057 -0.00167 138 2S 0.00104 0.00232 -0.00406 -0.00094 0.00706 139 2PX 0.00036 -0.00180 0.00787 -0.00139 -0.00947 140 2PY -0.00029 0.00247 0.00129 -0.00569 0.02372 141 2PZ -0.00077 -0.00437 -0.01335 0.00828 0.00043 142 3S -0.00178 -0.00258 0.00048 0.00859 -0.00449 143 3PX 0.00173 0.00070 0.00364 -0.00379 -0.00713 144 3PY -0.00055 0.00096 0.00134 -0.00261 0.01440 145 3PZ -0.00012 -0.00157 -0.01084 0.00334 0.00259 146 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 147 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 148 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 149 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 150 4XZ 0.00005 0.00015 -0.00039 -0.00027 -0.00014 151 4YZ 0.00007 -0.00010 -0.00060 0.00033 0.00075 152 18 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 153 2S 0.01592 0.02215 0.00121 0.00001 0.00388 154 2PX 0.02365 0.04594 0.00236 -0.00181 0.00833 155 2PY 0.01144 0.01672 -0.00105 -0.00122 0.00135 156 2PZ 0.02600 0.05318 0.00145 -0.00429 -0.00374 157 3S 0.04114 0.05162 0.00394 0.00087 0.01271 158 3PX 0.02443 0.03545 0.00101 -0.00221 0.00698 159 3PY 0.01412 0.01674 -0.00013 0.00083 0.00303 160 3PZ 0.01728 0.03123 -0.00071 -0.00432 -0.00323 161 4XX 0.00073 0.00121 -0.00012 -0.00076 -0.00136 162 4YY 0.00007 -0.00008 -0.00007 -0.00032 0.00003 163 4ZZ -0.00217 -0.00316 0.00081 0.00188 0.00050 164 4XY 0.00056 0.00134 -0.00086 -0.00189 0.00038 165 4XZ -0.00042 0.00063 0.00019 0.00024 0.00042 166 4YZ 0.00069 0.00166 -0.00072 -0.00174 -0.00007 167 19 H 1S 0.00019 -0.00469 -0.00040 0.00019 -0.00569 168 2S 0.00012 -0.00456 0.00029 -0.00059 -0.00773 169 20 H 1S -0.00920 -0.02130 0.00337 0.00973 0.00527 170 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 171 21 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 172 2S 0.00122 0.00002 0.01592 0.02215 0.00217 173 2PX 0.00236 -0.00181 0.02368 0.04599 0.00249 174 2PY 0.00106 0.00123 -0.01139 -0.01664 0.00146 175 2PZ 0.00145 -0.00429 0.02600 0.05316 0.00247 176 3S 0.00393 0.00085 0.04111 0.05160 0.00505 177 3PX 0.00100 -0.00222 0.02445 0.03547 0.00016 178 3PY 0.00013 -0.00083 -0.01409 -0.01669 0.00059 179 3PZ -0.00073 -0.00434 0.01727 0.03122 0.00228 180 4XX -0.00013 -0.00076 0.00073 0.00122 -0.00015 181 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 182 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 183 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 184 4XZ 0.00019 0.00024 -0.00043 0.00063 0.00023 185 4YZ 0.00072 0.00174 -0.00070 -0.00166 -0.00005 186 22 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 187 2S 0.00687 0.01666 -0.02202 -0.03594 -0.00225 188 23 H 1S -0.00041 0.00018 0.00020 -0.00467 -0.00017 189 2S 0.00028 -0.00061 0.00014 -0.00454 -0.00100 66 67 68 69 70 66 2S 0.33257 67 2PX -0.01998 0.35371 68 2PY -0.01502 -0.03632 0.42805 69 2PZ -0.02170 -0.01905 -0.02886 0.37251 70 3S 0.27270 -0.08756 0.01079 -0.02665 0.29966 71 3PX -0.04292 0.18177 -0.03497 -0.08695 -0.06704 72 3PY -0.00325 -0.04959 0.11867 0.01998 -0.00400 73 3PZ -0.02188 -0.07209 0.00938 0.15203 0.00048 74 4XX -0.01159 0.01053 0.00768 0.01098 -0.00903 75 4YY -0.00125 -0.00616 -0.01253 -0.00529 -0.00021 76 4ZZ -0.00555 -0.00141 0.01278 -0.00454 -0.00500 77 4XY -0.00120 0.00172 0.00375 0.01206 -0.00208 78 4XZ 0.00899 0.00965 0.01029 0.00675 0.00357 79 4YZ -0.00798 0.01323 -0.00742 0.00865 -0.01236 80 8 H 1S 0.13220 -0.07499 0.16954 -0.18398 0.13428 81 2S 0.03914 -0.03836 0.14222 -0.16122 0.04264 82 9 C 1S -0.04074 0.01095 0.08148 -0.00948 0.00368 83 2S 0.07597 -0.02252 -0.16743 0.01929 0.02477 84 2PX -0.02246 0.16289 -0.01409 -0.10688 -0.04722 85 2PY 0.16746 0.01397 -0.32253 -0.03090 0.13777 86 2PZ 0.01918 -0.10690 0.03114 0.12973 0.06405 87 3S 0.02479 -0.04736 -0.13769 0.06424 -0.03678 88 3PX -0.00267 0.10791 -0.01354 -0.06753 -0.02450 89 3PY 0.01920 0.01644 -0.09539 -0.01930 -0.00686 90 3PZ 0.01675 -0.06606 0.03745 0.08652 0.03433 91 4XX -0.00698 -0.00153 0.01249 0.00059 -0.00353 92 4YY 0.01196 0.00050 -0.00768 0.00133 0.01095 93 4ZZ -0.00871 0.00354 0.01074 -0.00493 -0.00908 94 4XY -0.00072 0.01305 -0.00508 -0.00442 -0.00647 95 4XZ -0.00299 -0.00134 0.00510 0.00098 -0.00359 96 4YZ -0.00177 -0.00411 -0.00038 0.01358 -0.00474 97 10 H 1S -0.03778 0.01257 0.04263 -0.00220 -0.07012 98 2S -0.04291 0.02476 0.07151 0.00603 -0.06765 99 11 H 1S 0.00237 0.00431 -0.00875 -0.00434 0.01883 100 2S 0.00463 -0.00196 -0.01593 0.00488 0.02531 101 12 H 1S -0.00612 0.01582 -0.01298 -0.00547 -0.02333 102 2S -0.00425 0.02176 -0.01745 -0.01238 -0.02505 103 13 O 1S -0.00817 -0.02661 -0.00954 -0.02436 0.03491 104 2S 0.01261 0.06257 0.03258 0.05496 -0.08911 105 2PX -0.11974 -0.16215 -0.10597 -0.18093 -0.03533 106 2PY -0.05515 -0.08203 -0.03450 -0.07955 -0.06757 107 2PZ -0.07484 -0.18837 -0.07735 -0.08633 -0.08964 108 3S -0.01457 0.03697 -0.02897 0.05866 -0.13465 109 3PX -0.05739 -0.09463 -0.05563 -0.08461 -0.00254 110 3PY -0.04412 -0.05067 -0.03052 -0.06484 -0.05254 111 3PZ -0.03656 -0.09280 -0.04358 -0.06400 -0.05650 112 4XX 0.00396 -0.00732 0.00643 0.00497 0.00520 113 4YY 0.00122 0.00361 0.00068 0.00434 0.00233 114 4ZZ 0.00154 0.00646 0.00547 -0.00851 0.00370 115 4XY 0.00849 0.00830 -0.00376 0.00942 0.00425 116 4XZ 0.00877 0.00426 0.00366 0.00103 0.00577 117 4YZ 0.00613 0.01220 -0.00314 0.00307 0.00522 118 14 C 1S 0.00638 0.01152 -0.00990 0.00089 0.00659 119 2S -0.01754 -0.03150 0.03286 0.00091 -0.00918 120 2PX 0.03069 0.02353 -0.02099 0.02325 0.04601 121 2PY -0.00784 -0.03053 -0.02362 -0.03727 0.01699 122 2PZ 0.01915 0.02702 -0.00822 -0.00101 0.03497 123 3S -0.01295 -0.04936 0.04942 -0.00082 0.00518 124 3PX 0.01966 -0.00272 -0.01597 0.03445 0.02794 125 3PY -0.00739 -0.03168 -0.00312 -0.02776 0.00492 126 3PZ 0.00943 0.01390 -0.00429 -0.00633 0.00687 127 4XX 0.00210 0.00733 0.00190 0.00472 -0.00284 128 4YY -0.00472 -0.00926 -0.00494 -0.00647 -0.00306 129 4ZZ 0.00371 0.00745 0.00112 0.00216 0.00512 130 4XY -0.00165 -0.00085 0.00201 -0.00226 -0.00068 131 4XZ 0.00197 0.00588 -0.00055 0.00268 0.00163 132 4YZ -0.00055 -0.00624 0.00077 0.00038 -0.00114 133 15 H 1S 0.00253 0.00527 0.00494 0.00592 -0.00399 134 2S -0.00185 0.03559 -0.00679 -0.02526 -0.02479 135 16 H 1S 0.01540 0.02377 0.00703 0.01456 0.03113 136 2S 0.01493 0.04141 -0.00541 0.01430 0.02965 137 17 O 1S 0.00506 0.00607 -0.00187 0.00720 -0.02205 138 2S -0.01594 -0.01456 0.01744 -0.01527 0.04464 139 2PX 0.02369 -0.05406 -0.04108 0.03138 0.03902 140 2PY -0.05642 -0.02195 0.05730 -0.01762 -0.12849 141 2PZ -0.00374 0.05069 -0.04296 -0.05474 -0.01854 142 3S -0.00279 -0.04409 -0.02612 -0.04174 0.08735 143 3PX 0.01770 -0.04781 -0.02584 0.03641 0.03136 144 3PY -0.03755 -0.02403 0.04143 -0.00845 -0.08186 145 3PZ -0.00726 0.05534 -0.03224 -0.04925 -0.02232 146 4XX -0.00011 -0.00296 0.00359 0.00422 0.00069 147 4YY -0.00240 -0.00041 0.00269 0.00110 -0.00732 148 4ZZ -0.00105 0.00402 0.00273 -0.00165 -0.00196 149 4XY -0.00216 -0.00302 0.00611 0.00029 0.00007 150 4XZ 0.00039 0.00122 -0.00119 0.00038 0.00026 151 4YZ -0.00153 -0.00079 0.00423 0.00014 0.00025 152 18 C 1S 0.00480 -0.00742 0.00329 0.00118 0.00751 153 2S -0.00790 0.02077 -0.00691 -0.00214 -0.01861 154 2PX -0.01838 0.02874 -0.01257 -0.00752 -0.03650 155 2PY -0.00289 0.00194 -0.00483 0.00436 -0.00835 156 2PZ 0.00643 -0.00452 0.00858 -0.00897 0.02680 157 3S -0.02728 0.02697 -0.02358 -0.01475 -0.03278 158 3PX -0.01247 0.00064 -0.00632 -0.00746 -0.01723 159 3PY -0.00508 0.01966 -0.00938 -0.00329 -0.01615 160 3PZ 0.00395 -0.00526 0.00968 -0.01191 0.01055 161 4XX 0.00219 -0.00744 0.00215 0.00482 0.00463 162 4YY -0.00022 0.00283 -0.00071 -0.00169 -0.00125 163 4ZZ -0.00107 0.00457 -0.00136 -0.00251 -0.00270 164 4XY -0.00071 0.00066 -0.00040 -0.00003 -0.00136 165 4XZ -0.00107 0.00080 -0.00036 0.00009 -0.00061 166 4YZ 0.00035 0.00036 -0.00022 -0.00084 0.00098 167 19 H 1S 0.01142 -0.02669 0.00982 0.01420 0.02482 168 2S 0.01691 -0.06151 0.01884 0.03321 0.03964 169 20 H 1S -0.00989 0.02035 -0.00879 -0.00530 -0.03050 170 2S -0.00351 0.01469 -0.00002 -0.01677 -0.02132 171 21 C 1S 0.00181 -0.00869 0.00054 0.00636 0.00589 172 2S -0.00414 0.01776 -0.00137 -0.01399 -0.00782 173 2PX -0.00431 0.02089 0.00078 -0.01475 -0.01470 174 2PY -0.00201 0.00592 0.00078 -0.00442 -0.00702 175 2PZ -0.00327 0.01050 0.00033 -0.01052 -0.01729 176 3S -0.00646 0.06644 -0.01066 -0.04812 -0.02351 177 3PX 0.00019 0.00536 0.00063 0.00108 -0.00235 178 3PY 0.00053 -0.00024 0.00524 0.00525 -0.00617 179 3PZ -0.00321 0.01260 0.00322 -0.01132 -0.01202 180 4XX 0.00025 -0.00239 0.00105 0.00074 0.00063 181 4YY -0.00008 0.00133 -0.00075 -0.00048 -0.00002 182 4ZZ 0.00035 0.00044 -0.00031 -0.00003 -0.00020 183 4XY -0.00012 -0.00015 -0.00039 0.00053 -0.00068 184 4XZ -0.00039 0.00156 0.00014 -0.00103 -0.00133 185 4YZ 0.00010 -0.00041 0.00071 0.00021 0.00091 186 22 H 1S 0.00094 0.00029 0.00054 0.00171 0.00696 187 2S 0.00354 -0.01052 0.00519 0.00986 0.00816 188 23 H 1S -0.00011 -0.00824 0.00091 0.00463 0.00307 189 2S 0.00164 -0.02948 0.00629 0.02403 0.00907 71 72 73 74 75 71 3PX 0.12473 72 3PY -0.03313 0.05431 73 3PZ -0.06147 0.02265 0.08174 74 4XX 0.00247 0.00219 0.00351 0.00257 75 4YY 0.00008 -0.00157 -0.00049 -0.00066 0.00122 76 4ZZ -0.00044 0.00161 -0.00234 -0.00051 -0.00036 77 4XY -0.00129 0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 -0.00012 0.00029 -0.00086 79 4YZ 0.00582 -0.00152 0.00033 0.00050 -0.00004 80 8 H 1S -0.02269 0.03639 -0.06121 -0.00934 -0.00167 81 2S 0.00484 0.02192 -0.05495 -0.00723 -0.00147 82 9 C 1S 0.00177 0.00213 -0.00505 0.00306 -0.00652 83 2S -0.00271 -0.01917 0.01676 -0.00698 0.01196 84 2PX 0.10790 -0.01650 -0.06604 -0.00154 0.00051 85 2PY 0.01347 -0.09536 -0.03737 -0.01249 0.00768 86 2PZ -0.06752 0.01938 0.08655 0.00060 0.00131 87 3S -0.02460 0.00693 0.03440 -0.00353 0.01095 88 3PX 0.06257 -0.01794 -0.05315 -0.00136 -0.00199 89 3PY 0.01790 -0.01861 -0.01741 -0.00402 0.00317 90 3PZ -0.05315 0.01743 0.04911 0.00175 -0.00133 91 4XX -0.00135 0.00402 0.00175 0.00068 -0.00030 92 4YY -0.00199 -0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ 0.00425 0.00187 -0.00197 0.00019 -0.00030 94 4XY 0.00819 -0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 0.00229 0.00006 0.00025 96 4YZ -0.00509 0.00303 0.00620 0.00048 -0.00008 97 10 H 1S 0.00641 0.02493 -0.00024 0.00263 0.00052 98 2S 0.00798 0.02646 -0.00152 0.00349 -0.00295 99 11 H 1S 0.00227 -0.00883 -0.00334 -0.00027 0.00011 100 2S -0.00330 -0.00984 0.00171 0.00020 0.00003 101 12 H 1S 0.01586 0.00393 -0.00445 0.00013 0.00115 102 2S 0.01979 0.00220 -0.00895 -0.00085 0.00170 103 13 O 1S 0.00475 -0.01020 0.00952 -0.00322 0.00182 104 2S -0.01372 0.02119 -0.02437 0.00839 -0.00409 105 2PX -0.03142 -0.01154 -0.03236 0.00945 0.00918 106 2PY 0.02143 0.04806 -0.00629 -0.01047 0.01654 107 2PZ -0.07251 -0.03326 -0.03095 -0.02940 0.00565 108 3S -0.02481 0.01206 -0.02986 0.00468 -0.00024 109 3PX -0.02164 0.00066 -0.00687 0.00784 0.00558 110 3PY 0.01952 0.02861 -0.00931 -0.00632 0.01096 111 3PZ -0.03126 -0.02422 -0.02966 -0.02040 0.00316 112 4XX -0.00493 0.00303 0.00340 -0.00032 -0.00004 113 4YY -0.00108 -0.00265 0.00113 0.00061 -0.00085 114 4ZZ 0.00568 0.00102 -0.00309 0.00039 0.00003 115 4XY 0.00179 -0.00214 0.00152 -0.00057 -0.00024 116 4XZ 0.00025 0.00086 -0.00111 -0.00006 -0.00022 117 4YZ 0.00470 -0.00169 -0.00029 0.00114 -0.00030 118 14 C 1S 0.00869 -0.00707 -0.00110 -0.00090 0.00096 119 2S -0.01919 0.01699 0.00906 0.00265 -0.00239 120 2PX 0.02152 -0.00386 0.00788 -0.00613 0.00375 121 2PY -0.02819 -0.02954 -0.02185 0.00294 -0.00283 122 2PZ 0.02188 0.00445 -0.00484 -0.00296 0.00195 123 3S -0.02303 0.02301 0.01583 0.00059 -0.00173 124 3PX -0.00701 0.00175 0.01562 -0.00036 0.00157 125 3PY -0.01051 0.00031 -0.00460 -0.00022 0.00093 126 3PZ 0.01224 -0.00258 -0.00743 -0.00345 0.00071 127 4XX 0.00315 -0.00097 0.00061 -0.00048 -0.00031 128 4YY -0.00456 -0.00140 -0.00241 0.00034 0.00018 129 4ZZ 0.00388 0.00126 0.00065 0.00021 0.00013 130 4XY 0.00386 0.00347 0.00208 -0.00026 0.00068 131 4XZ 0.00126 0.00086 0.00070 0.00104 -0.00015 132 4YZ -0.00306 0.00150 0.00113 -0.00104 0.00032 133 15 H 1S 0.00737 -0.00320 0.00177 -0.00398 -0.00002 134 2S 0.03242 -0.01792 -0.02144 -0.00782 0.00013 135 16 H 1S 0.01289 0.01181 0.00641 0.00095 0.00056 136 2S 0.01984 0.00733 0.00352 0.00366 0.00073 137 17 O 1S -0.00009 0.00840 -0.00191 0.00001 -0.00112 138 2S 0.00142 -0.01357 0.00724 0.00037 0.00166 139 2PX -0.06127 -0.00426 0.00350 0.00316 -0.00309 140 2PY 0.02257 0.07206 0.02402 -0.00010 0.00537 141 2PZ 0.06047 -0.04181 -0.03847 -0.00257 -0.00238 142 3S -0.00887 -0.03795 -0.00343 -0.00164 0.00285 143 3PX -0.05159 0.00043 0.01118 0.00260 -0.00146 144 3PY 0.00997 0.05020 0.01956 -0.00019 0.00403 145 3PZ 0.05503 -0.03132 -0.03407 -0.00153 -0.00135 146 4XX -0.00177 0.00133 0.00260 -0.00003 0.00007 147 4YY 0.00045 0.00374 0.00171 0.00023 0.00005 148 4ZZ 0.00144 0.00125 -0.00161 0.00020 -0.00008 149 4XY -0.00314 0.00169 0.00009 0.00042 -0.00039 150 4XZ 0.00113 0.00043 0.00069 -0.00002 0.00029 151 4YZ -0.00006 -0.00031 -0.00022 0.00011 -0.00036 152 18 C 1S -0.00619 0.00413 0.00045 -0.00102 0.00005 153 2S 0.00785 -0.00704 -0.00999 0.00157 -0.00062 154 2PX 0.01114 -0.02236 -0.01892 0.00369 -0.00094 155 2PY -0.00189 -0.00382 0.00285 0.00007 -0.00025 156 2PZ -0.00121 0.01032 -0.00720 -0.00053 -0.00026 157 3S 0.01690 -0.01115 -0.01679 0.00054 0.00010 158 3PX -0.00041 -0.00820 -0.00771 0.00120 0.00021 159 3PY 0.01070 -0.00503 -0.00601 -0.00010 -0.00016 160 3PZ -0.00269 0.00540 -0.00717 -0.00164 -0.00010 161 4XX -0.00475 0.00286 0.00364 0.00008 -0.00005 162 4YY 0.00209 -0.00033 -0.00131 -0.00006 0.00005 163 4ZZ 0.00276 -0.00257 -0.00178 -0.00011 0.00000 164 4XY 0.00007 -0.00068 -0.00051 0.00012 -0.00001 165 4XZ 0.00060 -0.00055 -0.00030 0.00013 -0.00004 166 4YZ 0.00028 0.00030 -0.00062 -0.00010 0.00003 167 19 H 1S -0.01504 0.01743 0.01524 -0.00108 0.00009 168 2S -0.03712 0.02693 0.03099 -0.00018 0.00024 169 20 H 1S 0.00988 -0.01593 -0.00564 0.00064 -0.00016 170 2S 0.00875 -0.01605 -0.00798 -0.00125 0.00008 171 21 C 1S -0.00658 0.00088 0.00574 -0.00012 0.00005 172 2S 0.01730 -0.00302 -0.00704 0.00019 0.00008 173 2PX 0.01934 0.00354 -0.00956 0.00068 -0.00046 174 2PY 0.00217 0.00164 -0.00872 0.00028 0.00026 175 2PZ 0.01182 -0.00359 -0.00538 -0.00014 0.00027 176 3S 0.04978 -0.01823 -0.03328 -0.00132 -0.00051 177 3PX 0.00347 0.00166 -0.00068 0.00064 -0.00060 178 3PY -0.00336 0.00513 -0.00081 0.00024 0.00012 179 3PZ 0.01095 -0.00282 -0.00582 -0.00021 -0.00002 180 4XX -0.00100 -0.00021 0.00097 -0.00006 0.00007 181 4YY 0.00067 -0.00047 -0.00066 0.00003 -0.00001 182 4ZZ -0.00018 0.00081 -0.00019 -0.00002 -0.00003 183 4XY -0.00054 -0.00060 -0.00011 0.00007 -0.00001 184 4XZ 0.00122 -0.00003 -0.00087 0.00001 -0.00003 185 4YZ -0.00033 0.00057 0.00004 0.00002 -0.00003 186 22 H 1S -0.00101 0.00437 0.00150 0.00022 -0.00037 187 2S -0.01120 0.01101 0.00609 0.00037 -0.00044 188 23 H 1S -0.00533 -0.00560 0.00481 -0.00021 0.00032 189 2S -0.02227 -0.00152 0.01617 0.00068 0.00028 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ 0.00049 0.00038 0.00159 79 4YZ 0.00000 0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 0.00355 -0.01345 0.21512 81 2S 0.00844 -0.00604 0.00266 -0.01023 0.15896 82 9 C 1S 0.00376 -0.00011 0.00126 -0.00093 0.01686 83 2S -0.00872 0.00072 -0.00299 0.00175 -0.03779 84 2PX 0.00354 -0.01305 -0.00133 0.00411 0.01255 85 2PY -0.01074 -0.00507 -0.00510 -0.00040 -0.04265 86 2PZ -0.00491 0.00442 0.00098 -0.01358 -0.00216 87 3S -0.00908 0.00648 -0.00359 0.00472 -0.07011 88 3PX 0.00425 -0.00819 0.00003 0.00509 0.00642 89 3PY -0.00188 -0.00235 -0.00294 0.00302 -0.02493 90 3PZ -0.00196 0.00436 0.00229 -0.00620 -0.00019 91 4XX 0.00019 -0.00013 0.00006 -0.00048 0.00263 92 4YY -0.00031 0.00009 0.00025 0.00008 0.00051 93 4ZZ 0.00079 0.00000 0.00011 0.00019 0.00229 94 4XY -0.00001 0.00003 0.00031 0.00058 -0.00243 95 4XZ 0.00011 -0.00031 0.00001 -0.00019 0.00114 96 4YZ -0.00019 0.00058 0.00019 0.00061 -0.00700 97 10 H 1S 0.00228 0.00243 0.00114 0.00701 -0.00991 98 2S 0.00487 0.00041 0.00217 0.00665 -0.00500 99 11 H 1S -0.00015 -0.00109 -0.00041 0.00054 -0.00200 100 2S -0.00073 -0.00139 -0.00109 0.00106 -0.00900 101 12 H 1S -0.00051 -0.00129 -0.00029 0.00132 -0.00755 102 2S -0.00047 -0.00010 0.00036 0.00092 -0.00512 103 13 O 1S -0.00090 -0.00470 -0.00505 -0.00413 0.01282 104 2S 0.00235 0.01079 0.01161 0.00923 -0.02691 105 2PX -0.01399 -0.00449 -0.02005 -0.01221 0.01030 106 2PY -0.00638 0.01261 -0.01477 0.00926 -0.02050 107 2PZ 0.02477 -0.01652 -0.00340 -0.00084 0.05197 108 3S 0.00267 0.01469 0.00972 0.01449 -0.06288 109 3PX -0.01125 0.00028 -0.01187 -0.00700 -0.00200 110 3PY -0.00436 0.00710 -0.01042 0.00564 -0.01344 111 3PZ 0.01746 -0.01091 -0.00065 0.00083 0.04013 112 4XX 0.00019 0.00022 0.00006 -0.00013 0.00263 113 4YY 0.00032 -0.00094 0.00074 -0.00074 0.00078 114 4ZZ -0.00048 0.00014 -0.00023 -0.00017 0.00410 115 4XY 0.00030 0.00006 0.00079 0.00053 -0.00297 116 4XZ 0.00002 0.00024 0.00065 0.00001 0.00342 117 4YZ -0.00107 0.00033 0.00029 0.00010 -0.00327 118 14 C 1S -0.00057 0.00137 0.00004 0.00181 -0.00640 119 2S 0.00112 -0.00302 0.00068 -0.00437 0.01742 120 2PX -0.00264 0.00532 -0.00384 0.00547 -0.02348 121 2PY 0.00156 -0.00802 -0.00057 -0.00723 0.02367 122 2PZ -0.00165 0.00252 -0.00166 0.00160 -0.00883 123 3S 0.00098 -0.00263 -0.00112 -0.00502 0.02693 124 3PX -0.00328 0.00344 -0.00084 0.00130 -0.01896 125 3PY -0.00015 -0.00334 -0.00257 -0.00314 0.01604 126 3PZ 0.00177 0.00021 0.00038 0.00124 0.00207 127 4XX 0.00078 -0.00045 0.00076 0.00012 0.00020 128 4YY -0.00013 0.00018 -0.00039 -0.00003 -0.00001 129 4ZZ -0.00068 0.00033 -0.00018 0.00020 -0.00168 130 4XY -0.00053 0.00051 -0.00063 0.00023 -0.00039 131 4XZ -0.00079 0.00003 0.00020 -0.00020 -0.00196 132 4YZ 0.00065 -0.00033 -0.00006 0.00012 0.00185 133 15 H 1S 0.00291 -0.00086 0.00022 0.00136 0.00315 134 2S 0.00705 -0.00259 0.00116 0.00382 0.00884 135 16 H 1S -0.00334 0.00174 -0.00117 -0.00005 -0.00859 136 2S -0.00572 0.00256 -0.00167 0.00087 -0.01971 137 17 O 1S -0.00027 0.00006 0.00024 0.00031 -0.00278 138 2S 0.00067 0.00010 -0.00049 -0.00054 0.00879 139 2PX -0.00289 0.00582 0.00024 0.00542 -0.02791 140 2PY -0.00049 -0.00300 -0.00140 -0.00363 0.02038 141 2PZ 0.00310 0.00420 0.00090 0.00347 -0.00864 142 3S -0.00036 0.00067 -0.00291 -0.00097 0.01002 143 3PX -0.00278 0.00413 0.00006 0.00252 -0.02085 144 3PY -0.00066 -0.00134 -0.00124 -0.00270 0.01408 145 3PZ 0.00229 0.00166 0.00035 0.00313 -0.00677 146 4XX -0.00004 0.00054 0.00008 -0.00008 -0.00019 147 4YY -0.00002 -0.00036 0.00014 -0.00034 0.00068 148 4ZZ 0.00005 -0.00011 -0.00004 0.00041 -0.00004 149 4XY 0.00016 0.00033 0.00011 0.00020 0.00091 150 4XZ -0.00022 0.00000 -0.00009 0.00008 -0.00087 151 4YZ 0.00031 0.00040 0.00015 0.00004 0.00058 152 18 C 1S -0.00016 0.00019 -0.00002 -0.00076 0.00421 153 2S -0.00009 -0.00037 0.00007 0.00131 -0.00920 154 2PX -0.00063 -0.00065 -0.00012 0.00182 -0.01301 155 2PY -0.00044 0.00021 0.00013 -0.00009 -0.00258 156 2PZ 0.00031 -0.00053 -0.00085 -0.00048 0.00494 157 3S 0.00096 -0.00252 -0.00241 0.00406 -0.02194 158 3PX -0.00054 -0.00016 -0.00067 0.00018 -0.00375 159 3PY 0.00022 0.00030 0.00049 0.00080 -0.00554 160 3PZ 0.00151 -0.00096 0.00008 -0.00020 0.01039 161 4XX -0.00012 -0.00002 -0.00026 -0.00012 -0.00003 162 4YY 0.00008 -0.00005 0.00009 0.00007 0.00008 163 4ZZ 0.00012 0.00006 0.00026 0.00005 0.00030 164 4XY -0.00004 -0.00003 -0.00001 0.00007 -0.00049 165 4XZ -0.00001 -0.00005 -0.00010 0.00011 -0.00093 166 4YZ 0.00002 -0.00003 0.00002 -0.00001 0.00025 167 19 H 1S -0.00012 0.00011 -0.00077 -0.00087 0.00330 168 2S -0.00138 0.00081 -0.00156 -0.00221 0.00435 169 20 H 1S 0.00013 0.00028 0.00112 0.00061 -0.00266 170 2S 0.00120 0.00041 0.00224 -0.00075 0.01259 171 21 C 1S -0.00043 0.00017 -0.00013 -0.00020 -0.00056 172 2S 0.00076 -0.00072 0.00013 0.00039 0.00176 173 2PX 0.00081 -0.00118 0.00000 0.00086 0.00018 174 2PY 0.00015 0.00033 0.00030 0.00029 -0.00124 175 2PZ 0.00080 0.00008 -0.00001 0.00017 0.00333 176 3S 0.00261 -0.00093 0.00191 0.00114 0.00838 177 3PX 0.00021 -0.00002 0.00029 0.00053 -0.00245 178 3PY -0.00005 0.00104 0.00101 -0.00020 -0.00016 179 3PZ 0.00076 0.00008 0.00045 0.00033 0.00378 180 4XX -0.00007 0.00035 0.00009 -0.00034 0.00117 181 4YY 0.00001 -0.00013 -0.00005 0.00013 -0.00054 182 4ZZ 0.00003 -0.00023 -0.00006 0.00018 -0.00040 183 4XY -0.00004 0.00004 0.00000 0.00001 -0.00032 184 4XZ 0.00007 -0.00002 0.00002 0.00002 0.00018 185 4YZ -0.00001 0.00005 0.00000 -0.00007 0.00017 186 22 H 1S -0.00001 -0.00092 -0.00020 0.00054 -0.00221 187 2S -0.00021 -0.00096 -0.00034 0.00087 -0.00346 188 23 H 1S -0.00032 0.00129 0.00034 -0.00108 0.00273 189 2S -0.00144 0.00305 0.00062 -0.00220 0.00043 81 82 83 84 85 81 2S 0.14250 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06334 0.33256 84 2PX 0.02473 0.01176 -0.01998 0.35370 85 2PY -0.07155 -0.00634 0.01500 0.03630 0.42805 86 2PZ 0.00611 0.01404 -0.02170 -0.01905 0.02884 87 3S -0.06764 -0.17200 0.27275 -0.08765 -0.01083 88 3PX 0.00799 0.02121 -0.04293 0.18175 0.03493 89 3PY -0.02647 -0.00657 0.00325 0.04954 0.11868 90 3PZ -0.00146 0.00673 -0.02183 -0.07207 -0.00934 91 4XX 0.00349 -0.01239 -0.01159 0.01053 -0.00768 92 4YY -0.00296 -0.01714 -0.00125 -0.00616 0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 -0.00141 -0.01278 94 4XY -0.00041 -0.00069 0.00120 -0.00172 0.00375 95 4XZ 0.00216 -0.00382 0.00899 0.00965 -0.01028 96 4YZ -0.00665 -0.00389 0.00797 -0.01323 -0.00744 97 10 H 1S -0.00502 -0.06711 0.13218 -0.07497 -0.16959 98 2S -0.00014 -0.01672 0.03913 -0.03835 -0.14226 99 11 H 1S -0.00474 0.00352 -0.00613 0.01583 0.01299 100 2S -0.01454 0.00300 -0.00427 0.02177 0.01748 101 12 H 1S -0.00283 -0.00157 0.00237 0.00430 0.00873 102 2S 0.00158 -0.00290 0.00461 -0.00196 0.01589 103 13 O 1S 0.01379 -0.00167 0.00506 0.00606 0.00188 104 2S -0.02821 0.00707 -0.01596 -0.01455 -0.01746 105 2PX 0.00391 -0.00948 0.02372 -0.05406 0.04111 106 2PY -0.02782 -0.02371 0.05641 0.02196 0.05734 107 2PZ 0.09366 0.00044 -0.00379 0.05070 0.04290 108 3S -0.05497 -0.00449 -0.00280 -0.04407 0.02608 109 3PX -0.01333 -0.00713 0.01772 -0.04783 0.02587 110 3PY -0.01586 -0.01439 0.03754 0.02404 0.04146 111 3PZ 0.06762 0.00260 -0.00730 0.05535 0.03219 112 4XX 0.00065 0.00035 -0.00011 -0.00296 -0.00358 113 4YY 0.00208 0.00145 -0.00240 -0.00041 -0.00269 114 4ZZ 0.00237 0.00100 -0.00105 0.00402 -0.00274 115 4XY -0.00282 -0.00095 0.00216 0.00302 0.00611 116 4XZ 0.00108 -0.00014 0.00039 0.00122 0.00119 117 4YZ -0.00476 -0.00075 0.00153 0.00079 0.00423 118 14 C 1S -0.00665 -0.00314 0.00638 0.01152 0.00990 119 2S 0.01863 0.00673 -0.01753 -0.03150 -0.03286 120 2PX -0.03205 -0.01267 0.03067 0.02354 0.02100 121 2PY 0.02339 -0.00315 0.00786 0.03052 -0.02356 122 2PZ -0.02334 -0.00739 0.01914 0.02701 0.00822 123 3S 0.02467 0.01015 -0.01294 -0.04934 -0.04941 124 3PX -0.02622 -0.01056 0.01965 -0.00270 0.01599 125 3PY 0.01284 -0.00295 0.00742 0.03170 -0.00307 126 3PZ 0.00065 -0.00561 0.00942 0.01389 0.00429 127 4XX 0.00291 -0.00080 0.00210 0.00733 -0.00190 128 4YY -0.00055 0.00216 -0.00472 -0.00926 0.00494 129 4ZZ -0.00352 -0.00172 0.00371 0.00744 -0.00112 130 4XY -0.00063 -0.00068 0.00166 0.00086 0.00201 131 4XZ -0.00319 -0.00080 0.00197 0.00587 0.00055 132 4YZ 0.00224 -0.00033 0.00056 0.00624 0.00076 133 15 H 1S 0.01185 -0.00128 0.00252 0.00530 -0.00494 134 2S 0.02648 0.00095 -0.00187 0.03561 0.00677 135 16 H 1S -0.02133 -0.00639 0.01539 0.02375 -0.00702 136 2S -0.03374 -0.00610 0.01492 0.04137 0.00542 137 17 O 1S -0.00197 0.00574 -0.00817 -0.02660 0.00952 138 2S 0.00720 -0.01014 0.01260 0.06257 -0.03253 139 2PX -0.05713 0.05527 -0.11977 -0.16228 0.10593 140 2PY 0.04583 -0.02649 0.05513 0.08200 -0.03443 141 2PZ 0.00696 0.03853 -0.07483 -0.18832 0.07731 142 3S -0.00122 0.00860 -0.01458 0.03693 0.02903 143 3PX -0.04125 0.02443 -0.05741 -0.09472 0.05562 144 3PY 0.02973 -0.02158 0.04411 0.05066 -0.03046 145 3PZ 0.00658 0.01944 -0.03656 -0.09278 0.04357 146 4XX 0.00011 -0.00264 0.00397 -0.00731 -0.00644 147 4YY 0.00223 -0.00114 0.00121 0.00361 -0.00068 148 4ZZ -0.00076 -0.00133 0.00154 0.00646 -0.00547 149 4XY -0.00028 0.00424 -0.00849 -0.00830 -0.00376 150 4XZ -0.00097 -0.00528 0.00877 0.00427 -0.00366 151 4YZ 0.00074 0.00346 -0.00612 -0.01219 -0.00314 152 18 C 1S 0.00015 -0.00111 0.00181 -0.00869 -0.00054 153 2S -0.00447 0.00217 -0.00415 0.01777 0.00135 154 2PX 0.00106 0.00250 -0.00432 0.02087 -0.00080 155 2PY 0.00321 -0.00146 0.00201 -0.00592 0.00076 156 2PZ -0.01332 0.00247 -0.00326 0.01049 -0.00034 157 3S -0.01605 0.00507 -0.00647 0.06636 0.01067 158 3PX 0.00224 0.00016 0.00019 0.00530 -0.00062 159 3PY 0.00100 -0.00059 -0.00054 0.00026 0.00519 160 3PZ 0.00217 0.00228 -0.00319 0.01253 -0.00324 161 4XX -0.00258 -0.00016 0.00025 -0.00239 -0.00105 162 4YY 0.00051 0.00001 -0.00008 0.00133 0.00075 163 4ZZ 0.00254 -0.00016 0.00035 0.00044 0.00031 164 4XY 0.00004 0.00002 0.00012 0.00015 -0.00039 165 4XZ -0.00077 0.00023 -0.00039 0.00156 -0.00014 166 4YZ -0.00041 0.00005 -0.00009 0.00041 0.00071 167 19 H 1S -0.00995 -0.00017 -0.00010 -0.00825 -0.00090 168 2S -0.01571 -0.00101 0.00166 -0.02951 -0.00626 169 20 H 1S 0.01601 -0.00089 0.00092 0.00031 -0.00055 170 2S 0.03128 -0.00225 0.00353 -0.01050 -0.00519 171 21 C 1S -0.00210 -0.00252 0.00480 -0.00742 -0.00329 172 2S 0.00547 0.00389 -0.00791 0.02077 0.00692 173 2PX 0.00031 0.00833 -0.01838 0.02875 0.01257 174 2PY -0.00297 -0.00134 0.00288 -0.00192 -0.00484 175 2PZ 0.01128 -0.00374 0.00642 -0.00451 -0.00858 176 3S 0.02176 0.01272 -0.02732 0.02705 0.02353 177 3PX -0.00373 0.00698 -0.01248 0.00068 0.00631 178 3PY -0.00073 -0.00304 0.00507 -0.01965 -0.00943 179 3PZ 0.00923 -0.00322 0.00393 -0.00517 -0.00968 180 4XX 0.00199 -0.00136 0.00219 -0.00744 -0.00215 181 4YY -0.00065 0.00003 -0.00022 0.00284 0.00071 182 4ZZ -0.00129 0.00050 -0.00107 0.00457 0.00135 183 4XY 0.00003 -0.00038 0.00071 -0.00066 -0.00040 184 4XZ 0.00047 0.00042 -0.00107 0.00081 0.00036 185 4YZ -0.00042 0.00008 -0.00035 -0.00036 -0.00022 186 22 H 1S -0.00825 0.00527 -0.00988 0.02032 0.00879 187 2S -0.01426 0.00153 -0.00349 0.01466 0.00000 188 23 H 1S 0.00831 -0.00569 0.01142 -0.02669 -0.00982 189 2S 0.00476 -0.00774 0.01692 -0.06152 -0.01885 86 87 88 89 90 86 2PZ 0.37249 87 3S -0.02652 0.29978 88 3PX -0.08693 -0.06712 0.12471 89 3PY -0.01995 0.00399 0.03308 0.05430 90 3PZ 0.15204 0.00055 -0.06145 -0.02261 0.08174 91 4XX 0.01099 -0.00903 0.00247 -0.00219 0.00350 92 4YY -0.00529 -0.00021 0.00008 0.00158 -0.00049 93 4ZZ -0.00455 -0.00500 -0.00043 -0.00161 -0.00234 94 4XY -0.01206 0.00207 0.00129 0.00261 -0.00470 95 4XZ 0.00675 0.00357 0.00042 -0.00121 -0.00012 96 4YZ -0.00864 0.01236 -0.00582 -0.00152 -0.00033 97 10 H 1S -0.18396 0.13427 -0.02269 -0.03641 -0.06120 98 2S -0.16121 0.04262 0.00484 -0.02194 -0.05495 99 11 H 1S -0.00548 -0.02333 0.01587 -0.00395 -0.00445 100 2S -0.01241 -0.02508 0.01980 -0.00222 -0.00896 101 12 H 1S -0.00433 0.01882 0.00227 0.00882 -0.00334 102 2S 0.00487 0.02527 -0.00328 0.00983 0.00170 103 13 O 1S 0.00720 -0.02203 -0.00010 -0.00839 -0.00189 104 2S -0.01528 0.04461 0.00142 0.01355 0.00720 105 2PX 0.03139 0.03897 -0.06132 0.00423 0.00344 106 2PY 0.01756 0.12847 -0.02256 0.07207 -0.02409 107 2PZ -0.05477 -0.01854 0.06054 0.04181 -0.03838 108 3S -0.04179 0.08730 -0.00885 0.03795 -0.00350 109 3PX 0.03642 0.03134 -0.05164 -0.00044 0.01113 110 3PY 0.00841 0.08184 -0.00996 0.05020 -0.01960 111 3PZ -0.04926 -0.02234 0.05507 0.03131 -0.03400 112 4XX 0.00423 0.00070 -0.00177 -0.00133 0.00260 113 4YY 0.00111 -0.00732 0.00045 -0.00374 0.00171 114 4ZZ -0.00165 -0.00196 0.00144 -0.00125 -0.00161 115 4XY -0.00029 -0.00006 0.00314 0.00169 -0.00008 116 4XZ 0.00038 0.00026 0.00113 -0.00043 0.00069 117 4YZ -0.00014 -0.00025 0.00006 -0.00031 0.00021 118 14 C 1S 0.00088 0.00660 0.00869 0.00707 -0.00109 119 2S 0.00093 -0.00918 -0.01919 -0.01699 0.00905 120 2PX 0.02321 0.04599 0.02154 0.00388 0.00787 121 2PY 0.03727 -0.01694 0.02818 -0.02953 0.02187 122 2PZ -0.00103 0.03498 0.02187 -0.00444 -0.00485 123 3S -0.00080 0.00520 -0.02302 -0.02300 0.01582 124 3PX 0.03441 0.02793 -0.00699 -0.00174 0.01560 125 3PY 0.02778 -0.00488 0.01051 0.00031 0.00461 126 3PZ -0.00634 0.00688 0.01224 0.00258 -0.00741 127 4XX 0.00471 -0.00284 0.00316 0.00097 0.00062 128 4YY -0.00647 -0.00306 -0.00456 0.00140 -0.00241 129 4ZZ 0.00216 0.00512 0.00388 -0.00127 0.00065 130 4XY 0.00227 0.00068 -0.00386 0.00347 -0.00208 131 4XZ 0.00267 0.00163 0.00125 -0.00087 0.00070 132 4YZ -0.00037 0.00114 0.00306 0.00150 -0.00113 133 15 H 1S 0.00591 -0.00400 0.00741 0.00321 0.00178 134 2S -0.02526 -0.02481 0.03245 0.01792 -0.02139 135 16 H 1S 0.01455 0.03112 0.01288 -0.01182 0.00639 136 2S 0.01429 0.02962 0.01981 -0.00735 0.00349 137 17 O 1S -0.02435 0.03493 0.00476 0.01020 0.00953 138 2S 0.05493 -0.08915 -0.01373 -0.02120 -0.02438 139 2PX -0.18093 -0.03545 -0.03149 0.01150 -0.03245 140 2PY 0.07951 0.06760 -0.02143 0.04808 0.00627 141 2PZ -0.08632 -0.08962 -0.07250 0.03328 -0.03087 142 3S 0.05860 -0.13471 -0.02485 -0.01206 -0.02986 143 3PX -0.08462 -0.00261 -0.02168 -0.00067 -0.00694 144 3PY 0.06481 0.05257 -0.01951 0.02863 0.00929 145 3PZ -0.06402 -0.05651 -0.03125 0.02424 -0.02961 146 4XX 0.00497 0.00521 -0.00493 -0.00303 0.00340 147 4YY 0.00434 0.00233 -0.00108 0.00265 0.00113 148 4ZZ -0.00851 0.00369 0.00568 -0.00102 -0.00309 149 4XY -0.00942 -0.00425 -0.00179 -0.00214 -0.00152 150 4XZ 0.00103 0.00578 0.00025 -0.00086 -0.00112 151 4YZ -0.00307 -0.00522 -0.00470 -0.00169 0.00029 152 18 C 1S 0.00636 0.00592 -0.00659 -0.00087 0.00573 153 2S -0.01399 -0.00785 0.01730 0.00302 -0.00704 154 2PX -0.01473 -0.01474 0.01931 -0.00356 -0.00954 155 2PY 0.00441 0.00699 -0.00216 0.00162 0.00873 156 2PZ -0.01053 -0.01729 0.01183 0.00357 -0.00539 157 3S -0.04803 -0.02352 0.04971 0.01819 -0.03321 158 3PX 0.00113 -0.00234 0.00343 -0.00168 -0.00064 159 3PY -0.00526 0.00613 0.00337 0.00511 0.00081 160 3PZ -0.01127 -0.01198 0.01091 0.00279 -0.00579 161 4XX 0.00074 0.00063 -0.00100 0.00021 0.00097 162 4YY -0.00049 -0.00002 0.00068 0.00047 -0.00066 163 4ZZ -0.00004 -0.00020 -0.00017 -0.00081 -0.00019 164 4XY -0.00053 0.00068 0.00054 -0.00060 0.00011 165 4XZ -0.00103 -0.00133 0.00122 0.00003 -0.00086 166 4YZ -0.00021 -0.00091 0.00033 0.00057 -0.00004 167 19 H 1S 0.00462 0.00311 -0.00534 0.00559 0.00481 168 2S 0.02402 0.00914 -0.02229 0.00152 0.01616 169 20 H 1S 0.00171 0.00693 -0.00100 -0.00437 0.00150 170 2S 0.00985 0.00816 -0.01118 -0.01100 0.00609 171 21 C 1S 0.00118 0.00752 -0.00621 -0.00413 0.00045 172 2S -0.00214 -0.01863 0.00786 0.00703 -0.00999 173 2PX -0.00753 -0.03653 0.01115 0.02234 -0.01894 174 2PY -0.00437 0.00837 0.00189 -0.00381 -0.00288 175 2PZ -0.00897 0.02678 -0.00121 -0.01032 -0.00721 176 3S -0.01485 -0.03290 0.01699 0.01116 -0.01684 177 3PX -0.00752 -0.01726 -0.00038 0.00820 -0.00775 178 3PY 0.00326 0.01616 -0.01069 -0.00503 0.00599 179 3PZ -0.01193 0.01050 -0.00264 -0.00539 -0.00720 180 4XX 0.00482 0.00463 -0.00474 -0.00286 0.00364 181 4YY -0.00169 -0.00125 0.00209 0.00033 -0.00131 182 4ZZ -0.00251 -0.00270 0.00276 0.00257 -0.00177 183 4XY 0.00003 0.00136 -0.00008 -0.00068 0.00051 184 4XZ 0.00008 -0.00063 0.00061 0.00055 -0.00031 185 4YZ 0.00084 -0.00098 -0.00027 0.00030 0.00062 186 22 H 1S -0.00528 -0.03048 0.00987 0.01591 -0.00561 187 2S -0.01672 -0.02128 0.00872 0.01602 -0.00793 188 23 H 1S 0.01420 0.02484 -0.01504 -0.01742 0.01523 189 2S 0.03322 0.03967 -0.03713 -0.02692 0.03098 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ 0.00029 -0.00086 0.00049 -0.00038 0.00159 96 4YZ -0.00050 0.00003 0.00000 0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 0.00355 98 2S -0.00724 -0.00147 0.00845 0.00604 0.00266 99 11 H 1S 0.00013 0.00116 -0.00051 0.00130 -0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 -0.00042 102 2S 0.00020 0.00003 -0.00073 0.00139 -0.00109 103 13 O 1S 0.00001 -0.00112 -0.00027 -0.00006 0.00024 104 2S 0.00037 0.00166 0.00067 -0.00010 -0.00049 105 2PX 0.00316 -0.00309 -0.00288 -0.00582 0.00024 106 2PY 0.00010 -0.00537 0.00049 -0.00300 0.00140 107 2PZ -0.00257 -0.00237 0.00311 -0.00420 0.00091 108 3S -0.00165 0.00285 -0.00035 -0.00067 -0.00291 109 3PX 0.00260 -0.00146 -0.00278 -0.00412 0.00006 110 3PY 0.00019 -0.00403 0.00065 -0.00134 0.00124 111 3PZ -0.00153 -0.00135 0.00230 -0.00166 0.00036 112 4XX -0.00003 0.00007 -0.00004 -0.00054 0.00008 113 4YY 0.00023 0.00005 -0.00002 0.00036 0.00014 114 4ZZ 0.00020 -0.00008 0.00005 0.00010 -0.00004 115 4XY -0.00042 0.00039 -0.00016 0.00033 -0.00011 116 4XZ -0.00002 0.00029 -0.00022 0.00000 -0.00009 117 4YZ -0.00011 0.00036 -0.00031 0.00040 -0.00015 118 14 C 1S -0.00090 0.00096 -0.00057 -0.00137 0.00004 119 2S 0.00265 -0.00239 0.00111 0.00301 0.00068 120 2PX -0.00613 0.00374 -0.00264 -0.00532 -0.00384 121 2PY -0.00294 0.00283 -0.00156 -0.00803 0.00057 122 2PZ -0.00295 0.00195 -0.00165 -0.00252 -0.00166 123 3S 0.00059 -0.00173 0.00098 0.00263 -0.00112 124 3PX -0.00036 0.00157 -0.00328 -0.00344 -0.00084 125 3PY 0.00022 -0.00093 0.00015 -0.00335 0.00257 126 3PZ -0.00345 0.00071 0.00177 -0.00021 0.00039 127 4XX -0.00048 -0.00031 0.00078 0.00045 0.00076 128 4YY 0.00034 0.00017 -0.00013 -0.00018 -0.00039 129 4ZZ 0.00021 0.00013 -0.00067 -0.00033 -0.00018 130 4XY 0.00026 -0.00068 0.00053 0.00051 0.00063 131 4XZ 0.00104 -0.00015 -0.00079 -0.00003 0.00020 132 4YZ 0.00104 -0.00032 -0.00065 -0.00033 0.00006 133 15 H 1S -0.00398 -0.00002 0.00291 0.00085 0.00022 134 2S -0.00781 0.00013 0.00705 0.00259 0.00116 135 16 H 1S 0.00094 0.00056 -0.00334 -0.00174 -0.00117 136 2S 0.00366 0.00073 -0.00572 -0.00256 -0.00167 137 17 O 1S -0.00323 0.00182 -0.00090 0.00470 -0.00505 138 2S 0.00839 -0.00409 0.00234 -0.01079 0.01161 139 2PX 0.00943 0.00918 -0.01397 0.00449 -0.02006 140 2PY 0.01046 -0.01653 0.00637 0.01261 0.01476 141 2PZ -0.02941 0.00565 0.02477 0.01651 -0.00338 142 3S 0.00469 -0.00025 0.00266 -0.01469 0.00972 143 3PX 0.00783 0.00558 -0.01124 -0.00028 -0.01187 144 3PY 0.00632 -0.01096 0.00436 0.00711 0.01042 145 3PZ -0.02040 0.00317 0.01747 0.01091 -0.00064 146 4XX -0.00032 -0.00004 0.00019 -0.00022 0.00006 147 4YY 0.00061 -0.00085 0.00032 0.00094 0.00074 148 4ZZ 0.00039 0.00003 -0.00048 -0.00014 -0.00023 149 4XY 0.00057 0.00024 -0.00030 0.00006 -0.00079 150 4XZ -0.00006 -0.00022 0.00002 -0.00024 0.00065 151 4YZ -0.00114 0.00030 0.00107 0.00033 -0.00029 152 18 C 1S -0.00012 0.00005 -0.00043 -0.00017 -0.00013 153 2S 0.00019 0.00008 0.00076 0.00072 0.00013 154 2PX 0.00068 -0.00046 0.00081 0.00117 0.00000 155 2PY -0.00028 -0.00026 -0.00015 0.00033 -0.00030 156 2PZ -0.00014 0.00027 0.00080 -0.00008 -0.00001 157 3S -0.00132 -0.00050 0.00260 0.00093 0.00191 158 3PX 0.00064 -0.00060 0.00021 0.00002 0.00029 159 3PY -0.00024 -0.00012 0.00006 0.00104 -0.00101 160 3PZ -0.00021 -0.00002 0.00076 -0.00008 0.00045 161 4XX -0.00006 0.00007 -0.00007 -0.00035 0.00009 162 4YY 0.00003 -0.00001 0.00001 0.00013 -0.00005 163 4ZZ -0.00002 -0.00004 0.00003 0.00023 -0.00006 164 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 165 4XZ 0.00001 -0.00003 0.00007 0.00002 0.00002 166 4YZ -0.00002 0.00003 0.00001 0.00005 0.00000 167 19 H 1S -0.00021 0.00033 -0.00032 -0.00128 0.00034 168 2S 0.00068 0.00028 -0.00144 -0.00305 0.00062 169 20 H 1S 0.00022 -0.00038 -0.00001 0.00092 -0.00021 170 2S 0.00037 -0.00044 -0.00021 0.00096 -0.00035 171 21 C 1S -0.00102 0.00005 -0.00016 -0.00019 -0.00002 172 2S 0.00157 -0.00062 -0.00010 0.00037 0.00007 173 2PX 0.00369 -0.00094 -0.00063 0.00065 -0.00012 174 2PY -0.00007 0.00025 0.00044 0.00021 -0.00013 175 2PZ -0.00053 -0.00026 0.00031 0.00053 -0.00085 176 3S 0.00053 0.00010 0.00098 0.00252 -0.00241 177 3PX 0.00120 0.00021 -0.00053 0.00017 -0.00067 178 3PY 0.00009 0.00016 -0.00021 0.00030 -0.00049 179 3PZ -0.00165 -0.00010 0.00151 0.00096 0.00009 180 4XX 0.00008 -0.00005 -0.00011 0.00002 -0.00026 181 4YY -0.00006 0.00005 0.00008 0.00005 0.00009 182 4ZZ -0.00011 0.00000 0.00012 -0.00006 0.00026 183 4XY -0.00012 0.00001 0.00004 -0.00003 0.00001 184 4XZ 0.00013 -0.00004 -0.00001 0.00005 -0.00010 185 4YZ 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 186 22 H 1S 0.00064 -0.00016 0.00013 -0.00028 0.00112 187 2S -0.00125 0.00008 0.00120 -0.00041 0.00224 188 23 H 1S -0.00108 0.00009 -0.00012 -0.00011 -0.00077 189 2S -0.00019 0.00024 -0.00138 -0.00081 -0.00157 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.01345 0.21513 98 2S 0.01024 0.15898 0.14254 99 11 H 1S -0.00132 -0.00756 -0.00285 0.21689 100 2S -0.00092 -0.00514 0.00156 0.17480 0.16312 101 12 H 1S -0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S -0.00106 -0.00899 -0.01452 -0.00097 -0.00327 103 13 O 1S -0.00031 -0.00279 -0.00197 0.00034 0.00124 104 2S 0.00054 0.00880 0.00720 -0.00088 -0.00302 105 2PX -0.00542 -0.02793 -0.05720 0.00064 0.00816 106 2PY -0.00364 -0.02038 -0.04584 0.00349 0.00102 107 2PZ -0.00347 -0.00861 0.00706 0.00570 -0.00002 108 3S 0.00097 0.01006 -0.00117 -0.00296 -0.00581 109 3PX -0.00252 -0.02087 -0.04130 0.00010 0.00565 110 3PY -0.00270 -0.01409 -0.02975 0.00390 0.00232 111 3PZ -0.00313 -0.00675 0.00665 0.00487 -0.00050 112 4XX 0.00008 -0.00019 0.00011 -0.00010 0.00025 113 4YY 0.00034 0.00068 0.00223 0.00003 -0.00002 114 4ZZ -0.00041 -0.00004 -0.00077 0.00005 -0.00007 115 4XY 0.00019 -0.00092 0.00028 0.00015 0.00003 116 4XZ -0.00008 -0.00087 -0.00097 0.00001 -0.00014 117 4YZ 0.00004 -0.00058 -0.00074 0.00004 0.00035 118 14 C 1S -0.00181 -0.00639 -0.00664 0.00009 0.00086 119 2S 0.00437 0.01742 0.01862 -0.00066 -0.00313 120 2PX -0.00547 -0.02347 -0.03202 -0.00114 0.00343 121 2PY -0.00723 -0.02369 -0.02342 -0.00164 0.00632 122 2PZ -0.00160 -0.00882 -0.02334 0.00106 0.00331 123 3S 0.00502 0.02692 0.02466 -0.00022 -0.00302 124 3PX -0.00130 -0.01896 -0.02621 -0.00044 0.00209 125 3PY -0.00314 -0.01606 -0.01287 0.00107 0.00436 126 3PZ -0.00124 0.00207 0.00067 -0.00048 0.00068 127 4XX -0.00012 0.00020 0.00292 -0.00008 -0.00033 128 4YY 0.00003 -0.00001 -0.00055 0.00008 0.00029 129 4ZZ -0.00020 -0.00167 -0.00352 0.00010 0.00030 130 4XY 0.00023 0.00039 0.00063 0.00008 -0.00018 131 4XZ 0.00020 -0.00196 -0.00320 0.00028 0.00021 132 4YZ 0.00012 -0.00185 -0.00224 0.00034 -0.00030 133 15 H 1S -0.00136 0.00315 0.01187 -0.00109 -0.00100 134 2S -0.00381 0.00885 0.02652 -0.00069 -0.00061 135 16 H 1S 0.00005 -0.00859 -0.02134 0.00047 0.00154 136 2S -0.00088 -0.01971 -0.03377 0.00051 0.00165 137 17 O 1S 0.00413 0.01282 0.01379 0.00125 -0.00309 138 2S -0.00922 -0.02690 -0.02820 -0.00262 0.00679 139 2PX 0.01220 0.01029 0.00387 0.00528 0.00003 140 2PY 0.00927 0.02050 0.02782 0.00240 -0.01307 141 2PZ 0.00083 0.05198 0.09372 -0.00186 0.00162 142 3S -0.01448 -0.06288 -0.05496 -0.00519 0.01144 143 3PX 0.00699 -0.00199 -0.01335 0.00312 -0.00015 144 3PY 0.00564 0.01344 0.01586 0.00103 -0.00826 145 3PZ -0.00083 0.04014 0.06768 0.00061 0.00428 146 4XX 0.00013 0.00263 0.00065 -0.00048 -0.00078 147 4YY 0.00074 0.00078 0.00208 0.00064 -0.00041 148 4ZZ 0.00017 0.00410 0.00237 0.00015 0.00015 149 4XY 0.00053 0.00297 0.00282 0.00034 0.00006 150 4XZ -0.00001 0.00342 0.00108 -0.00032 0.00008 151 4YZ 0.00010 0.00327 0.00477 -0.00055 -0.00024 152 18 C 1S 0.00020 -0.00055 -0.00210 -0.00735 -0.00920 153 2S -0.00039 0.00177 0.00549 0.01455 0.01851 154 2PX -0.00086 0.00017 0.00031 0.00328 0.01493 155 2PY 0.00029 0.00125 0.00298 -0.03619 -0.05933 156 2PZ -0.00017 0.00334 0.01127 0.00282 0.01384 157 3S -0.00113 0.00834 0.02171 0.04866 0.05329 158 3PX -0.00053 -0.00248 -0.00376 -0.00061 0.00390 159 3PY -0.00020 0.00018 0.00076 -0.03681 -0.04916 160 3PZ -0.00033 0.00378 0.00921 0.00269 0.00737 161 4XX 0.00034 0.00117 0.00199 -0.00016 0.00001 162 4YY -0.00013 -0.00054 -0.00065 -0.00011 0.00026 163 4ZZ -0.00018 -0.00040 -0.00129 -0.00079 -0.00200 164 4XY 0.00001 0.00033 -0.00003 0.00163 0.00254 165 4XZ -0.00001 0.00018 0.00048 0.00031 0.00109 166 4YZ -0.00007 -0.00017 0.00043 0.00123 0.00177 167 19 H 1S 0.00108 0.00274 0.00830 -0.00554 -0.01301 168 2S 0.00220 0.00043 0.00473 -0.01240 -0.01782 169 20 H 1S -0.00054 -0.00222 -0.00824 -0.00709 -0.01832 170 2S -0.00087 -0.00347 -0.01426 -0.01347 -0.02633 171 21 C 1S 0.00076 0.00421 0.00015 0.01192 0.01495 172 2S -0.00131 -0.00921 -0.00447 -0.02349 -0.02651 173 2PX -0.00182 -0.01301 0.00104 -0.02593 -0.05284 174 2PY -0.00009 0.00258 -0.00322 0.03149 0.05867 175 2PZ 0.00048 0.00493 -0.01333 -0.02255 -0.04427 176 3S -0.00406 -0.02189 -0.01596 -0.07034 -0.07134 177 3PX -0.00018 -0.00373 0.00227 -0.02245 -0.03190 178 3PY 0.00080 0.00557 -0.00097 0.00895 0.01733 179 3PZ 0.00020 0.01038 0.00217 -0.01990 -0.02751 180 4XX 0.00012 -0.00003 -0.00259 -0.00106 -0.00228 181 4YY -0.00007 0.00008 0.00051 0.00653 0.00714 182 4ZZ -0.00005 0.00030 0.00254 -0.00226 -0.00258 183 4XY 0.00007 0.00049 -0.00004 -0.00354 -0.00144 184 4XZ -0.00011 -0.00093 -0.00077 -0.00069 -0.00284 185 4YZ -0.00001 -0.00025 0.00041 -0.00328 -0.00150 186 22 H 1S -0.00061 -0.00266 0.01601 -0.01314 -0.00819 187 2S 0.00075 0.01259 0.03127 -0.01113 -0.00324 188 23 H 1S 0.00087 0.00330 -0.00996 -0.00865 -0.00363 189 2S 0.00221 0.00436 -0.01571 -0.00560 -0.00186 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17481 0.16313 103 13 O 1S 0.00124 -0.00308 2.07561 104 2S -0.00260 0.00677 -0.17779 0.50274 105 2PX 0.00525 0.00000 -0.00635 0.01602 0.61896 106 2PY -0.00239 0.01301 -0.03934 0.07420 0.05182 107 2PZ -0.00184 0.00161 -0.01472 0.02193 -0.12923 108 3S -0.00515 0.01141 -0.24632 0.59435 0.01663 109 3PX 0.00310 -0.00017 -0.00455 0.01074 0.37212 110 3PY -0.00103 0.00822 -0.02577 0.04953 0.05983 111 3PZ 0.00062 0.00427 -0.01066 0.01633 -0.13511 112 4XX -0.00048 -0.00078 -0.01619 -0.00080 -0.00624 113 4YY 0.00063 -0.00041 -0.01262 -0.00842 -0.00035 114 4ZZ 0.00014 0.00015 -0.01277 -0.00780 0.00493 115 4XY -0.00034 -0.00006 0.00166 -0.00377 -0.02715 116 4XZ -0.00031 0.00008 -0.00340 0.00727 -0.00842 117 4YZ 0.00055 0.00024 0.00109 -0.00217 0.00342 118 14 C 1S 0.00010 0.00086 0.00369 -0.00673 -0.03471 119 2S -0.00067 -0.00313 -0.00203 0.00299 0.07273 120 2PX -0.00114 0.00343 0.02028 -0.04951 -0.09690 121 2PY 0.00163 -0.00630 -0.02802 0.06708 0.17472 122 2PZ 0.00107 0.00331 0.00808 -0.01882 -0.03598 123 3S -0.00023 -0.00303 0.02965 -0.07504 0.04355 124 3PX -0.00044 0.00209 -0.00241 0.00617 -0.01034 125 3PY -0.00108 -0.00436 -0.00259 0.00242 0.07791 126 3PZ -0.00047 0.00069 -0.00277 0.00519 -0.04616 127 4XX -0.00008 -0.00033 0.00099 -0.00186 -0.02082 128 4YY 0.00007 0.00029 -0.00619 0.01488 0.02163 129 4ZZ 0.00010 0.00030 0.00363 -0.00782 -0.00450 130 4XY -0.00008 0.00018 0.00596 -0.01406 -0.00417 131 4XZ 0.00028 0.00021 -0.00064 0.00193 0.00781 132 4YZ -0.00034 0.00030 0.00162 -0.00410 -0.01290 133 15 H 1S -0.00108 -0.00100 0.00801 -0.02062 -0.06404 134 2S -0.00068 -0.00061 0.00100 -0.00592 -0.12385 135 16 H 1S 0.00047 0.00154 0.01123 -0.02517 0.00186 136 2S 0.00051 0.00165 0.00725 -0.01491 0.02332 137 17 O 1S 0.00034 0.00124 0.00077 -0.00160 -0.00910 138 2S -0.00088 -0.00302 -0.00160 0.00453 0.01811 139 2PX 0.00065 0.00815 -0.00910 0.01813 0.00971 140 2PY -0.00349 -0.00104 0.01111 -0.02881 0.00655 141 2PZ 0.00569 -0.00002 -0.00310 0.00330 -0.01634 142 3S -0.00296 -0.00582 -0.01102 0.02308 0.07521 143 3PX 0.00011 0.00565 -0.01176 0.02562 0.02096 144 3PY -0.00390 -0.00234 0.00498 -0.01320 0.01231 145 3PZ 0.00487 -0.00050 -0.00397 0.00693 -0.00999 146 4XX -0.00010 0.00025 0.00000 0.00009 -0.00255 147 4YY 0.00003 -0.00003 0.00031 -0.00108 0.00115 148 4ZZ 0.00005 -0.00007 -0.00004 0.00051 -0.00203 149 4XY -0.00015 -0.00003 -0.00099 0.00234 0.00158 150 4XZ 0.00001 -0.00015 0.00039 -0.00093 0.00036 151 4YZ -0.00004 -0.00035 -0.00056 0.00137 -0.00055 152 18 C 1S 0.01192 0.01495 0.00044 -0.00137 0.00296 153 2S -0.02350 -0.02652 -0.00157 0.00300 -0.01008 154 2PX -0.02588 -0.05277 -0.00371 0.00679 -0.01532 155 2PY -0.03153 -0.05877 -0.00109 0.00234 -0.00093 156 2PZ -0.02254 -0.04426 0.00111 -0.00124 0.00049 157 3S -0.07034 -0.07135 -0.00155 -0.00301 -0.01337 158 3PX -0.02242 -0.03187 -0.00042 -0.00192 0.00451 159 3PY -0.00899 -0.01739 -0.00367 0.00816 -0.01168 160 3PZ -0.01992 -0.02753 -0.00070 0.00096 -0.01567 161 4XX -0.00107 -0.00228 0.00051 -0.00101 0.00386 162 4YY 0.00654 0.00714 -0.00008 0.00029 -0.00161 163 4ZZ -0.00226 -0.00258 -0.00048 0.00113 -0.00363 164 4XY 0.00353 0.00143 -0.00014 0.00024 -0.00018 165 4XZ -0.00070 -0.00285 -0.00004 -0.00002 -0.00019 166 4YZ 0.00327 0.00148 -0.00009 0.00023 -0.00050 167 19 H 1S -0.00867 -0.00364 0.00282 -0.00546 0.01672 168 2S -0.00562 -0.00188 0.00487 -0.01001 0.04162 169 20 H 1S -0.01312 -0.00816 -0.00258 0.00478 -0.01276 170 2S -0.01110 -0.00321 -0.00236 0.00441 -0.02355 171 21 C 1S -0.00735 -0.00920 0.00015 -0.00020 0.00393 172 2S 0.01455 0.01851 0.00042 -0.00070 -0.00728 173 2PX 0.00326 0.01492 0.00037 -0.00066 -0.00858 174 2PY 0.03620 0.05936 -0.00041 0.00025 -0.00459 175 2PZ 0.00277 0.01374 -0.00059 0.00108 -0.00520 176 3S 0.04866 0.05328 -0.00489 0.01225 -0.03596 177 3PX -0.00062 0.00390 -0.00124 0.00374 -0.00299 178 3PY 0.03681 0.04917 -0.00169 0.00436 -0.00524 179 3PZ 0.00263 0.00729 -0.00039 0.00091 -0.00689 180 4XX -0.00016 0.00001 -0.00012 0.00034 0.00105 181 4YY -0.00012 0.00025 0.00003 -0.00012 -0.00047 182 4ZZ -0.00078 -0.00199 0.00011 -0.00034 -0.00047 183 4XY -0.00162 -0.00254 -0.00017 0.00034 -0.00025 184 4XZ 0.00031 0.00110 -0.00006 0.00013 -0.00064 185 4YZ -0.00123 -0.00178 0.00003 0.00002 0.00013 186 22 H 1S -0.00710 -0.01834 0.00093 -0.00183 -0.00017 187 2S -0.01350 -0.02635 0.00141 -0.00309 0.00321 188 23 H 1S -0.00553 -0.01300 -0.00084 0.00221 0.00346 189 2S -0.01237 -0.01779 -0.00167 0.00459 0.01450 106 107 108 109 110 106 2PY 0.66754 107 2PZ 0.00026 0.74385 108 3S 0.21226 0.11206 0.76058 109 3PX 0.06147 -0.14990 0.01066 0.23558 110 3PY 0.42596 0.00055 0.13522 0.05351 0.27450 111 3PZ 0.00845 0.49379 0.07651 -0.12929 0.00437 112 4XX 0.00495 0.00255 -0.00067 -0.00334 0.00252 113 4YY -0.04102 0.00095 -0.01783 -0.00225 -0.02579 114 4ZZ 0.00627 -0.01859 -0.01079 0.00471 0.00415 115 4XY -0.00460 0.00501 -0.00351 -0.01606 -0.00407 116 4XZ -0.00122 -0.00375 0.00701 -0.00438 -0.00132 117 4YZ -0.00831 -0.02954 -0.00676 0.00422 -0.00516 118 14 C 1S 0.05993 -0.01057 0.01957 -0.01125 0.03578 119 2S -0.13214 0.01812 -0.05251 0.02666 -0.07757 120 2PX 0.18921 -0.03505 -0.03488 -0.05640 0.11135 121 2PY -0.22053 0.06345 0.03412 0.07987 -0.13349 122 2PZ 0.06969 -0.01039 -0.01700 -0.00579 0.03808 123 3S -0.09849 0.00495 -0.13434 0.01207 -0.05908 124 3PX 0.06247 -0.04482 0.01246 -0.00013 0.03570 125 3PY -0.01590 0.01983 -0.00763 0.04103 -0.00583 126 3PZ 0.02575 0.04516 0.01192 -0.02741 0.01361 127 4XX -0.00949 0.01055 -0.00485 -0.01459 -0.00613 128 4YY 0.00441 0.00455 0.02277 0.01356 0.00341 129 4ZZ 0.00732 -0.01652 -0.01118 -0.00074 0.00408 130 4XY 0.02790 -0.01234 -0.01301 0.00047 0.01782 131 4XZ -0.00849 -0.01794 -0.00159 0.00694 -0.00507 132 4YZ 0.00888 0.02081 -0.00068 -0.00861 0.00511 133 15 H 1S 0.01287 0.05214 -0.03252 -0.05657 0.00785 134 2S 0.03428 0.13122 0.00355 -0.09831 0.02122 135 16 H 1S 0.01428 -0.06399 -0.05214 0.01064 0.00656 136 2S 0.03431 -0.11730 -0.03217 0.03142 0.02006 137 17 O 1S -0.01112 -0.00310 -0.01102 -0.01177 -0.00498 138 2S 0.02883 0.00331 0.02308 0.02561 0.01321 139 2PX -0.00654 -0.01634 0.07514 0.02099 -0.01227 140 2PY 0.13503 -0.00428 -0.06159 0.00495 0.10393 141 2PZ 0.00426 -0.01311 0.01898 -0.01555 0.00623 142 3S 0.06166 0.01885 0.06983 0.06315 0.03228 143 3PX -0.00494 -0.01553 0.06309 0.02447 -0.00921 144 3PY 0.10394 -0.00627 -0.03223 0.00923 0.07743 145 3PZ 0.00409 -0.01048 0.01413 -0.01260 0.00646 146 4XX 0.00358 -0.00261 0.00030 -0.00109 0.00177 147 4YY -0.00255 -0.00062 -0.00504 0.00019 -0.00042 148 4ZZ 0.00079 -0.00134 0.00033 -0.00127 0.00037 149 4XY -0.00245 -0.00155 0.00364 0.00128 -0.00200 150 4XZ 0.00261 -0.00268 -0.00163 0.00074 0.00161 151 4YZ -0.00314 -0.00083 0.00165 -0.00027 -0.00232 152 18 C 1S -0.00165 0.00004 -0.00055 0.00206 -0.00172 153 2S -0.00189 -0.00151 0.01056 -0.00959 -0.00106 154 2PX 0.00018 0.00340 0.02855 -0.01531 -0.00127 155 2PY 0.00206 -0.00211 0.00687 0.00032 0.00054 156 2PZ 0.00204 0.00840 -0.01186 0.00168 0.00237 157 3S 0.03549 0.03265 0.01109 -0.01570 0.02545 158 3PX 0.01304 0.00609 0.01173 -0.00001 0.00761 159 3PY 0.00110 0.00411 0.01351 -0.00816 0.00039 160 3PZ 0.00290 0.03338 -0.00009 -0.01210 0.00170 161 4XX -0.00036 -0.00241 -0.00312 0.00320 -0.00004 162 4YY -0.00047 0.00108 0.00022 -0.00123 -0.00027 163 4ZZ -0.00057 0.00235 0.00269 -0.00273 -0.00060 164 4XY -0.00002 -0.00008 0.00112 -0.00027 -0.00008 165 4XZ 0.00045 0.00013 0.00008 -0.00015 0.00037 166 4YZ 0.00027 0.00117 0.00005 -0.00031 0.00016 167 19 H 1S 0.00082 -0.00972 -0.02005 0.01461 0.00185 168 2S 0.00279 -0.02838 -0.02791 0.03393 0.00265 169 20 H 1S -0.00189 0.00316 0.01926 -0.01152 -0.00251 170 2S -0.00791 0.02461 0.01854 -0.01924 -0.00759 171 21 C 1S 0.00083 -0.00361 -0.00062 0.00366 0.00033 172 2S 0.00075 0.00759 -0.00499 -0.00588 0.00159 173 2PX -0.00008 0.00809 -0.00697 -0.00780 0.00074 174 2PY -0.00242 0.00168 0.00506 -0.00547 -0.00191 175 2PZ -0.00214 0.00525 0.00340 -0.00518 -0.00124 176 3S -0.01186 0.03081 0.01358 -0.02878 -0.00689 177 3PX -0.00709 -0.00080 0.00143 -0.00215 -0.00481 178 3PY -0.00816 -0.00401 0.00752 -0.00359 -0.00665 179 3PZ -0.00424 0.00186 0.00148 -0.00619 -0.00280 180 4XX -0.00003 -0.00118 0.00070 0.00108 -0.00013 181 4YY 0.00019 0.00025 -0.00016 -0.00051 0.00027 182 4ZZ 0.00049 0.00073 -0.00058 -0.00048 0.00030 183 4XY -0.00005 -0.00016 0.00126 -0.00023 -0.00013 184 4XZ -0.00020 0.00038 0.00015 -0.00058 -0.00013 185 4YZ -0.00009 -0.00034 -0.00041 0.00025 -0.00005 186 22 H 1S 0.00170 0.00091 -0.00730 0.00048 0.00153 187 2S 0.00048 -0.00476 -0.00844 0.00270 0.00016 188 23 H 1S -0.00090 -0.00469 0.00626 0.00396 -0.00109 189 2S -0.00448 -0.02098 0.01139 0.01388 -0.00491 111 112 113 114 115 111 3PZ 0.33557 112 4XX 0.00185 0.00074 113 4YY -0.00022 -0.00028 0.00293 114 4ZZ -0.01187 0.00002 -0.00029 0.00115 115 4XY 0.00537 0.00009 0.00013 -0.00025 0.00154 116 4XZ -0.00179 0.00011 -0.00005 0.00011 0.00035 117 4YZ -0.01899 -0.00027 0.00043 0.00061 0.00006 118 14 C 1S -0.00086 -0.00075 -0.00707 0.00146 0.00478 119 2S -0.00021 0.00110 0.01324 -0.00268 -0.00902 120 2PX -0.00522 0.00914 -0.01503 0.00327 0.00118 121 2PY 0.02265 -0.00066 0.01035 -0.00276 -0.00632 122 2PZ -0.02127 -0.00076 -0.00495 0.00640 0.00327 123 3S -0.00682 0.00254 0.00995 -0.00061 -0.00667 124 3PX -0.02734 0.00328 -0.00460 0.00084 -0.00074 125 3PY 0.00587 0.00023 0.00087 -0.00006 -0.00320 126 3PZ 0.02747 0.00008 -0.00199 0.00090 0.00251 127 4XX 0.00907 0.00018 0.00064 -0.00056 0.00093 128 4YY 0.00147 -0.00055 -0.00033 -0.00034 -0.00083 129 4ZZ -0.01072 0.00023 -0.00056 0.00092 0.00020 130 4XY -0.00718 0.00004 -0.00123 0.00065 0.00007 131 4XZ -0.01303 -0.00057 0.00071 0.00050 -0.00009 132 4YZ 0.01492 0.00022 -0.00036 -0.00038 0.00046 133 15 H 1S 0.04854 0.00535 -0.00056 -0.00301 -0.00115 134 2S 0.10792 0.00406 -0.00325 -0.00390 0.00318 135 16 H 1S -0.05255 0.00087 0.00015 0.00490 -0.00128 136 2S -0.08477 -0.00049 -0.00211 0.00625 -0.00065 137 17 O 1S -0.00397 0.00000 0.00031 -0.00004 0.00099 138 2S 0.00694 0.00009 -0.00108 0.00051 -0.00234 139 2PX -0.00997 -0.00255 0.00115 -0.00202 -0.00158 140 2PY -0.00410 -0.00359 0.00255 -0.00080 -0.00246 141 2PZ -0.01050 -0.00262 -0.00063 -0.00135 0.00155 142 3S 0.01404 0.00030 -0.00505 0.00033 -0.00364 143 3PX -0.01257 -0.00108 0.00019 -0.00127 -0.00128 144 3PY -0.00649 -0.00177 0.00042 -0.00037 -0.00200 145 3PZ -0.00571 -0.00182 -0.00090 -0.00048 0.00105 146 4XX -0.00182 0.00036 -0.00033 0.00001 -0.00004 147 4YY -0.00089 -0.00033 0.00088 -0.00023 -0.00016 148 4ZZ -0.00048 0.00001 -0.00023 0.00030 0.00004 149 4XY -0.00105 0.00004 0.00016 -0.00004 -0.00043 150 4XZ -0.00199 0.00003 -0.00012 0.00017 -0.00001 151 4YZ -0.00130 0.00004 0.00005 -0.00001 -0.00006 152 18 C 1S -0.00059 0.00012 -0.00010 -0.00034 -0.00009 153 2S -0.00081 -0.00090 -0.00042 -0.00011 0.00065 154 2PX 0.00059 -0.00191 -0.00058 -0.00008 0.00087 155 2PY -0.00217 -0.00015 -0.00020 0.00015 0.00031 156 2PZ 0.00828 0.00081 0.00036 0.00070 -0.00007 157 3S 0.02352 -0.00072 -0.00274 -0.00033 0.00087 158 3PX 0.00186 -0.00083 -0.00091 -0.00005 -0.00015 159 3PY 0.00478 -0.00053 -0.00032 0.00009 0.00069 160 3PZ 0.02469 0.00058 -0.00001 -0.00031 0.00047 161 4XX -0.00227 0.00032 0.00003 -0.00004 -0.00017 162 4YY 0.00116 -0.00008 0.00004 0.00002 0.00006 163 4ZZ 0.00196 -0.00019 0.00003 -0.00001 0.00016 164 4XY -0.00018 -0.00006 -0.00001 -0.00001 0.00001 165 4XZ 0.00011 -0.00002 -0.00002 0.00003 0.00001 166 4YZ 0.00101 0.00002 0.00002 0.00001 0.00002 167 19 H 1S -0.00719 0.00151 0.00015 0.00007 -0.00072 168 2S -0.02418 0.00237 0.00023 -0.00001 -0.00189 169 20 H 1S 0.00139 -0.00134 -0.00040 -0.00038 0.00065 170 2S 0.01708 -0.00120 0.00027 -0.00064 0.00086 171 21 C 1S -0.00369 0.00027 0.00008 -0.00004 -0.00015 172 2S 0.00831 -0.00037 0.00010 0.00041 0.00024 173 2PX 0.00907 -0.00026 0.00004 0.00041 0.00029 174 2PY 0.00125 -0.00051 -0.00005 -0.00037 0.00001 175 2PZ 0.00447 -0.00048 -0.00014 0.00005 0.00011 176 3S 0.03054 -0.00159 0.00021 0.00074 0.00152 177 3PX 0.00034 0.00004 0.00025 -0.00005 0.00010 178 3PY -0.00306 -0.00025 0.00046 -0.00043 0.00002 179 3PZ 0.00232 -0.00035 0.00005 0.00006 0.00013 180 4XX -0.00100 0.00000 0.00003 0.00003 -0.00007 181 4YY 0.00025 -0.00003 -0.00003 0.00000 0.00004 182 4ZZ 0.00052 0.00005 -0.00003 -0.00004 0.00004 183 4XY -0.00030 -0.00004 -0.00002 -0.00003 0.00002 184 4XZ 0.00046 -0.00004 -0.00001 0.00002 0.00002 185 4YZ -0.00017 0.00003 0.00003 0.00004 -0.00001 186 22 H 1S 0.00141 0.00042 0.00010 0.00013 0.00007 187 2S -0.00447 0.00082 0.00013 -0.00029 -0.00013 188 23 H 1S -0.00449 -0.00013 0.00009 0.00004 -0.00016 189 2S -0.01877 0.00012 0.00034 -0.00022 -0.00071 116 117 118 119 120 116 4XZ 0.00055 117 4YZ 0.00011 0.00156 118 14 C 1S -0.00072 0.00109 2.04988 119 2S 0.00063 -0.00218 -0.06565 0.34507 120 2PX 0.00111 0.00149 -0.01935 0.03140 0.38993 121 2PY -0.00043 0.00046 0.00000 0.00001 -0.00001 122 2PZ 0.00699 -0.00678 -0.00692 0.01464 -0.02505 123 3S -0.00039 -0.00167 -0.14933 0.26010 0.06912 124 3PX 0.00116 0.00140 -0.01725 0.03492 0.12990 125 3PY -0.00090 -0.00068 0.00000 -0.00001 0.00003 126 3PZ 0.00266 -0.00418 -0.00163 0.00466 -0.00311 127 4XX -0.00004 0.00001 -0.01697 -0.00181 0.00431 128 4YY -0.00034 -0.00022 -0.01319 -0.01006 -0.02120 129 4ZZ 0.00049 0.00038 -0.01826 0.00097 0.01463 130 4XY -0.00026 0.00008 0.00000 0.00000 0.00002 131 4XZ 0.00035 0.00059 0.00017 0.00018 -0.01751 132 4YZ 0.00001 -0.00096 0.00000 0.00000 0.00000 133 15 H 1S -0.00170 0.00049 -0.05869 0.11885 0.21469 134 2S -0.00187 -0.00198 -0.00827 0.02349 0.17722 135 16 H 1S 0.00491 -0.00201 -0.06049 0.12724 0.04989 136 2S 0.00411 0.00132 -0.01309 0.03866 0.02092 137 17 O 1S 0.00039 0.00056 0.00368 -0.00202 0.02026 138 2S -0.00093 -0.00137 -0.00671 0.00296 -0.04945 139 2PX 0.00036 0.00055 -0.03468 0.07268 -0.09682 140 2PY -0.00261 -0.00314 -0.05992 0.13209 -0.18912 141 2PZ -0.00268 0.00084 -0.01055 0.01806 -0.03497 142 3S -0.00163 -0.00165 0.01957 -0.05250 -0.03484 143 3PX 0.00074 0.00027 -0.01124 0.02664 -0.05636 144 3PY -0.00161 -0.00232 -0.03577 0.07754 -0.11132 145 3PZ -0.00200 0.00130 -0.00084 -0.00024 -0.00519 146 4XX 0.00003 -0.00004 -0.00074 0.00110 0.00914 147 4YY -0.00012 -0.00005 -0.00707 0.01324 -0.01503 148 4ZZ 0.00017 0.00001 0.00146 -0.00268 0.00327 149 4XY 0.00001 -0.00006 -0.00477 0.00902 -0.00117 150 4XZ 0.00010 -0.00001 -0.00072 0.00063 0.00111 151 4YZ 0.00001 -0.00017 -0.00109 0.00218 -0.00149 152 18 C 1S 0.00013 -0.00005 -0.00054 0.00145 -0.00150 153 2S 0.00010 0.00045 0.00085 -0.00316 0.00258 154 2PX 0.00037 0.00045 0.00145 -0.00494 0.00379 155 2PY 0.00003 0.00006 0.00079 -0.00162 0.00212 156 2PZ -0.00006 -0.00042 0.00007 -0.00042 -0.00053 157 3S -0.00093 -0.00078 0.00407 -0.01163 0.01697 158 3PX -0.00011 -0.00027 0.00122 -0.00216 0.00153 159 3PY 0.00013 0.00010 0.00091 -0.00356 0.00550 160 3PZ 0.00010 -0.00133 0.00031 -0.00057 0.00190 161 4XX -0.00010 0.00000 -0.00031 0.00073 -0.00097 162 4YY 0.00002 0.00001 0.00000 -0.00023 0.00021 163 4ZZ 0.00010 -0.00003 0.00011 -0.00036 0.00065 164 4XY 0.00001 0.00002 -0.00001 0.00000 0.00000 165 4XZ -0.00002 0.00000 0.00012 -0.00023 0.00023 166 4YZ 0.00002 -0.00003 0.00000 -0.00009 0.00020 167 19 H 1S -0.00045 -0.00006 -0.00085 0.00272 -0.00323 168 2S -0.00068 0.00009 -0.00217 0.00712 -0.00980 169 20 H 1S 0.00033 0.00017 0.00065 -0.00192 0.00270 170 2S 0.00069 -0.00077 0.00001 0.00066 0.00041 171 21 C 1S -0.00001 0.00000 -0.00054 0.00146 -0.00150 172 2S -0.00003 -0.00006 0.00085 -0.00316 0.00258 173 2PX 0.00002 0.00011 0.00145 -0.00494 0.00379 174 2PY 0.00013 0.00004 -0.00079 0.00162 -0.00213 175 2PZ -0.00009 -0.00009 0.00008 -0.00043 -0.00052 176 3S 0.00053 -0.00006 0.00408 -0.01165 0.01698 177 3PX 0.00008 0.00024 0.00122 -0.00217 0.00154 178 3PY 0.00030 0.00008 -0.00091 0.00357 -0.00551 179 3PZ -0.00008 0.00010 0.00032 -0.00058 0.00193 180 4XX 0.00001 -0.00005 -0.00031 0.00073 -0.00097 181 4YY -0.00001 0.00003 0.00000 -0.00023 0.00021 182 4ZZ -0.00001 0.00001 0.00011 -0.00036 0.00065 183 4XY 0.00001 0.00001 0.00001 0.00000 0.00000 184 4XZ 0.00001 0.00001 0.00012 -0.00023 0.00024 185 4YZ 0.00001 -0.00001 0.00000 0.00009 -0.00020 186 22 H 1S -0.00006 0.00006 0.00065 -0.00191 0.00270 187 2S -0.00020 0.00020 0.00000 0.00067 0.00041 188 23 H 1S 0.00004 -0.00015 -0.00085 0.00271 -0.00322 189 2S 0.00016 0.00001 -0.00217 0.00712 -0.00980 121 122 123 124 125 121 2PY 0.29478 122 2PZ 0.00000 0.46071 123 3S -0.00003 0.01024 0.23162 124 3PX 0.00003 0.00344 0.03445 0.05548 125 3PY 0.07132 0.00003 -0.00001 0.00002 0.02776 126 3PZ 0.00002 0.16103 -0.00044 -0.00132 0.00001 127 4XX 0.00000 -0.01505 0.00000 -0.00077 0.00000 128 4YY -0.00001 -0.00792 -0.01252 -0.00632 0.00000 129 4ZZ 0.00000 0.02224 0.00474 0.00611 0.00000 130 4XY -0.02764 0.00000 0.00001 0.00000 -0.00411 131 4XZ 0.00001 0.01527 -0.00242 -0.00338 0.00000 132 4YZ -0.01019 0.00001 0.00000 0.00000 -0.00226 133 15 H 1S 0.00000 -0.17352 0.11411 0.06669 0.00000 134 2S -0.00001 -0.16445 0.03153 0.03659 0.00000 135 16 H 1S 0.00002 0.27570 0.10522 0.03671 0.00002 136 2S 0.00003 0.22750 0.03140 0.02454 0.00002 137 17 O 1S 0.02801 0.00807 0.02965 -0.00241 0.00259 138 2S -0.06704 -0.01881 -0.07504 0.00618 -0.00242 139 2PX -0.17467 -0.03593 0.04357 -0.01032 -0.07794 140 2PY -0.22070 -0.06964 0.09853 -0.06252 -0.01599 141 2PZ -0.06339 -0.01038 0.00488 -0.04482 -0.01983 142 3S -0.03407 -0.01699 -0.13435 0.01248 0.00765 143 3PX -0.07985 -0.00577 0.01209 -0.00012 -0.04104 144 3PY -0.13360 -0.03806 0.05909 -0.03574 -0.00588 145 3PZ -0.02263 -0.02126 -0.00687 -0.02735 -0.00587 146 4XX 0.00067 -0.00076 0.00253 0.00327 -0.00023 147 4YY -0.01036 -0.00494 0.00996 -0.00460 -0.00088 148 4ZZ 0.00276 0.00639 -0.00061 0.00084 0.00006 149 4XY -0.00632 -0.00327 0.00667 0.00074 -0.00320 150 4XZ 0.00043 0.00698 -0.00039 0.00116 0.00090 151 4YZ 0.00046 0.00679 0.00166 -0.00140 -0.00068 152 18 C 1S 0.00098 -0.00051 0.00213 0.00085 0.00014 153 2S -0.00131 0.00143 -0.00368 -0.00243 -0.00061 154 2PX -0.00600 0.00241 -0.00725 -0.00254 -0.00592 155 2PY -0.00249 0.00040 -0.00447 0.00087 -0.00186 156 2PZ 0.00263 -0.00198 -0.00089 -0.00502 0.00317 157 3S -0.00749 0.00017 -0.01287 -0.00458 0.00563 158 3PX -0.00583 0.00062 -0.00264 -0.00041 -0.00172 159 3PY -0.00294 0.00067 -0.00542 -0.00045 -0.00377 160 3PZ 0.00001 -0.00484 -0.00070 -0.00325 0.00148 161 4XX 0.00137 -0.00043 0.00106 -0.00011 0.00128 162 4YY -0.00013 0.00010 -0.00025 -0.00020 -0.00032 163 4ZZ -0.00087 0.00016 -0.00076 0.00032 -0.00110 164 4XY -0.00032 0.00004 0.00002 -0.00003 -0.00036 165 4XZ -0.00014 0.00011 -0.00033 -0.00014 -0.00001 166 4YZ 0.00001 -0.00009 -0.00014 0.00003 0.00000 167 19 H 1S 0.00622 -0.00156 0.00387 0.00003 0.00695 168 2S 0.00906 -0.00118 0.00946 0.00267 0.01007 169 20 H 1S -0.00507 0.00138 -0.00318 0.00186 -0.00537 170 2S -0.00586 -0.00251 -0.00051 0.00211 -0.00796 171 21 C 1S -0.00098 -0.00051 0.00214 0.00085 -0.00014 172 2S 0.00132 0.00143 -0.00369 -0.00243 0.00061 173 2PX 0.00601 0.00241 -0.00726 -0.00253 0.00593 174 2PY -0.00249 -0.00040 0.00447 -0.00088 -0.00186 175 2PZ -0.00262 -0.00198 -0.00090 -0.00503 -0.00317 176 3S 0.00751 0.00014 -0.01291 -0.00461 -0.00562 177 3PX 0.00584 0.00060 -0.00266 -0.00042 0.00172 178 3PY -0.00294 -0.00068 0.00542 0.00043 -0.00378 179 3PZ -0.00001 -0.00484 -0.00072 -0.00326 -0.00148 180 4XX -0.00137 -0.00043 0.00106 -0.00011 -0.00128 181 4YY 0.00013 0.00010 -0.00024 -0.00020 0.00032 182 4ZZ 0.00087 0.00016 -0.00076 0.00032 0.00110 183 4XY -0.00032 -0.00004 -0.00002 0.00003 -0.00037 184 4XZ 0.00015 0.00011 -0.00033 -0.00014 0.00001 185 4YZ 0.00001 0.00009 0.00014 -0.00003 0.00000 186 22 H 1S 0.00507 0.00138 -0.00317 0.00187 0.00537 187 2S 0.00584 -0.00251 -0.00050 0.00213 0.00795 188 23 H 1S -0.00622 -0.00156 0.00386 0.00002 -0.00695 189 2S -0.00907 -0.00119 0.00946 0.00266 -0.01008 126 127 128 129 130 126 3PZ 0.06559 127 4XX -0.00237 0.00243 128 4YY -0.00359 -0.00114 0.00355 129 4ZZ 0.00601 -0.00063 -0.00161 0.00259 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00351 131 4XZ 0.00255 -0.00114 0.00048 0.00084 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 133 15 H 1S -0.04679 0.01189 -0.01320 -0.00198 0.00001 134 2S -0.02963 0.01582 -0.01024 -0.00600 0.00001 135 16 H 1S 0.08872 -0.01010 -0.01175 0.01846 0.00000 136 2S 0.06330 -0.01137 -0.00629 0.01678 0.00000 137 17 O 1S -0.00277 0.00099 -0.00619 0.00363 -0.00596 138 2S 0.00519 -0.00186 0.01488 -0.00781 0.01405 139 2PX -0.04616 -0.02081 0.02163 -0.00450 0.00415 140 2PY -0.02576 0.00947 -0.00437 -0.00733 0.02791 141 2PZ 0.04520 0.01054 0.00455 -0.01650 0.01232 142 3S 0.01191 -0.00486 0.02278 -0.01117 0.01300 143 3PX -0.02741 -0.01458 0.01356 -0.00074 -0.00048 144 3PY -0.01362 0.00612 -0.00338 -0.00409 0.01783 145 3PZ 0.02751 0.00906 0.00147 -0.01070 0.00718 146 4XX 0.00009 0.00018 -0.00055 0.00023 -0.00004 147 4YY -0.00198 0.00064 -0.00033 -0.00056 0.00123 148 4ZZ 0.00090 -0.00056 -0.00034 0.00092 -0.00065 149 4XY -0.00251 -0.00093 0.00082 -0.00020 0.00007 150 4XZ 0.00266 -0.00004 -0.00034 0.00049 0.00026 151 4YZ 0.00418 -0.00001 0.00022 -0.00038 0.00008 152 18 C 1S -0.00081 -0.00030 0.00022 -0.00011 -0.00013 153 2S 0.00134 0.00069 -0.00059 0.00020 -0.00007 154 2PX 0.00148 0.00092 -0.00082 0.00015 -0.00021 155 2PY 0.00003 -0.00011 0.00006 0.00007 -0.00007 156 2PZ 0.00104 0.00026 -0.00003 -0.00029 0.00022 157 3S 0.00579 0.00219 -0.00107 -0.00025 0.00194 158 3PX -0.00013 -0.00009 0.00010 -0.00009 0.00061 159 3PY 0.00114 0.00032 -0.00016 0.00011 -0.00048 160 3PZ 0.00191 0.00110 -0.00034 -0.00077 -0.00010 161 4XX -0.00064 -0.00020 0.00015 -0.00003 0.00004 162 4YY 0.00019 0.00009 -0.00006 0.00001 -0.00004 163 4ZZ 0.00051 0.00017 -0.00011 -0.00001 -0.00009 164 4XY -0.00001 0.00000 -0.00001 0.00001 -0.00002 165 4XZ 0.00010 0.00003 -0.00003 0.00002 0.00003 166 4YZ 0.00010 0.00004 -0.00001 -0.00002 -0.00001 167 19 H 1S -0.00187 -0.00081 0.00063 -0.00004 0.00036 168 2S -0.00586 -0.00244 0.00159 0.00008 0.00069 169 20 H 1S 0.00104 0.00052 -0.00043 0.00012 -0.00038 170 2S 0.00150 0.00096 -0.00048 -0.00048 -0.00090 171 21 C 1S -0.00081 -0.00030 0.00022 -0.00011 0.00013 172 2S 0.00134 0.00069 -0.00059 0.00020 0.00007 173 2PX 0.00149 0.00092 -0.00082 0.00015 0.00021 174 2PY -0.00002 0.00011 -0.00006 -0.00007 -0.00007 175 2PZ 0.00104 0.00026 -0.00003 -0.00029 -0.00022 176 3S 0.00582 0.00220 -0.00108 -0.00025 -0.00194 177 3PX -0.00012 -0.00008 0.00009 -0.00010 -0.00061 178 3PY -0.00113 -0.00031 0.00015 -0.00011 -0.00048 179 3PZ 0.00193 0.00111 -0.00035 -0.00077 0.00010 180 4XX -0.00064 -0.00020 0.00015 -0.00003 -0.00004 181 4YY 0.00019 0.00009 -0.00006 0.00001 0.00004 182 4ZZ 0.00051 0.00017 -0.00011 -0.00001 0.00009 183 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00002 184 4XZ 0.00010 0.00003 -0.00003 0.00002 -0.00003 185 4YZ -0.00010 -0.00004 0.00000 0.00002 -0.00001 186 22 H 1S 0.00104 0.00052 -0.00043 0.00012 0.00038 187 2S 0.00150 0.00096 -0.00048 -0.00048 0.00090 188 23 H 1S -0.00187 -0.00081 0.00063 -0.00004 -0.00036 189 2S -0.00586 -0.00244 0.00159 0.00008 -0.00069 131 132 133 134 135 131 4XZ 0.00234 132 4YZ 0.00000 0.00183 133 15 H 1S -0.01732 0.00000 0.22403 134 2S -0.01983 0.00000 0.19016 0.21155 135 16 H 1S 0.00997 0.00000 -0.04284 -0.08780 0.22384 136 2S 0.01244 0.00000 -0.07926 -0.11045 0.16996 137 17 O 1S -0.00064 -0.00161 0.00801 0.00100 0.01123 138 2S 0.00192 0.00409 -0.02060 -0.00591 -0.02517 139 2PX 0.00781 0.01289 -0.06403 -0.12381 0.00186 140 2PY 0.00847 0.00888 -0.01288 -0.03427 -0.01431 141 2PZ -0.01794 -0.02081 0.05214 0.13124 -0.06397 142 3S -0.00159 0.00066 -0.03253 0.00351 -0.05212 143 3PX 0.00693 0.00860 -0.05655 -0.09826 0.01062 144 3PY 0.00506 0.00511 -0.00787 -0.02123 -0.00659 145 3PZ -0.01303 -0.01492 0.04854 0.10793 -0.05254 146 4XX -0.00057 -0.00022 0.00535 0.00406 0.00087 147 4YY 0.00071 0.00036 -0.00056 -0.00324 0.00015 148 4ZZ 0.00050 0.00039 -0.00300 -0.00389 0.00490 149 4XY 0.00009 0.00046 0.00115 -0.00318 0.00129 150 4XZ 0.00035 -0.00001 -0.00170 -0.00187 0.00491 151 4YZ -0.00059 -0.00096 -0.00049 0.00198 0.00201 152 18 C 1S 0.00006 0.00009 -0.00114 -0.00344 0.00011 153 2S -0.00001 -0.00026 0.00218 0.00717 0.00010 154 2PX -0.00004 0.00002 0.00313 0.01062 -0.00003 155 2PY -0.00004 0.00008 -0.00017 0.00033 0.00019 156 2PZ -0.00048 0.00009 0.00208 0.00671 -0.00255 157 3S -0.00197 0.00025 0.01393 0.03198 -0.00592 158 3PX -0.00010 0.00042 0.00032 0.00210 -0.00050 159 3PY -0.00035 0.00011 0.00268 0.00671 -0.00054 160 3PZ -0.00125 0.00107 0.00683 0.01304 -0.00587 161 4XX 0.00006 -0.00010 -0.00083 -0.00196 0.00010 162 4YY -0.00001 0.00003 0.00030 0.00080 -0.00005 163 4ZZ -0.00008 0.00009 0.00070 0.00139 -0.00019 164 4XY 0.00001 0.00000 0.00000 0.00004 0.00003 165 4XZ -0.00001 -0.00001 0.00014 0.00051 0.00000 166 4YZ -0.00004 0.00003 0.00026 0.00047 -0.00018 167 19 H 1S 0.00022 -0.00038 -0.00322 -0.00781 0.00041 168 2S 0.00119 -0.00057 -0.01109 -0.02544 0.00366 169 20 H 1S -0.00003 0.00022 0.00165 0.00328 0.00037 170 2S -0.00060 0.00118 0.00413 0.00567 -0.00305 171 21 C 1S 0.00006 -0.00009 -0.00115 -0.00345 0.00011 172 2S -0.00001 0.00026 0.00218 0.00717 0.00010 173 2PX -0.00004 -0.00002 0.00313 0.01063 -0.00004 174 2PY 0.00004 0.00008 0.00017 -0.00033 -0.00020 175 2PZ -0.00048 -0.00009 0.00208 0.00672 -0.00255 176 3S -0.00198 -0.00025 0.01399 0.03212 -0.00597 177 3PX -0.00011 -0.00042 0.00036 0.00217 -0.00053 178 3PY 0.00035 0.00011 -0.00267 -0.00668 0.00053 179 3PZ -0.00125 -0.00107 0.00686 0.01311 -0.00588 180 4XX 0.00006 0.00010 -0.00083 -0.00196 0.00010 181 4YY -0.00001 -0.00003 0.00030 0.00080 -0.00005 182 4ZZ -0.00008 -0.00009 0.00070 0.00139 -0.00019 183 4XY -0.00001 0.00000 -0.00001 -0.00004 -0.00003 184 4XZ -0.00001 0.00000 0.00015 0.00051 0.00000 185 4YZ 0.00004 0.00003 -0.00026 -0.00047 0.00018 186 22 H 1S -0.00003 -0.00021 0.00165 0.00326 0.00038 187 2S -0.00059 -0.00118 0.00413 0.00564 -0.00304 188 23 H 1S 0.00022 0.00038 -0.00322 -0.00780 0.00041 189 2S 0.00119 0.00057 -0.01108 -0.02543 0.00366 136 137 138 139 140 136 2S 0.15549 137 17 O 1S 0.00725 2.07561 138 2S -0.01491 -0.17780 0.50274 139 2PX 0.02331 -0.00637 0.01604 0.61891 140 2PY -0.03437 0.03934 -0.07420 -0.05184 0.66743 141 2PZ -0.11727 -0.01473 0.02195 -0.12923 -0.00025 142 3S -0.03213 -0.24637 0.59444 0.01679 -0.21223 143 3PX 0.03140 -0.00456 0.01075 0.37210 -0.06148 144 3PY -0.02010 0.02576 -0.04950 -0.05983 0.42591 145 3PZ -0.08476 -0.01066 0.01633 -0.13510 -0.00843 146 4XX -0.00049 -0.01619 -0.00080 -0.00626 -0.00494 147 4YY -0.00212 -0.01262 -0.00841 -0.00035 0.04101 148 4ZZ 0.00625 -0.01277 -0.00781 0.00492 -0.00627 149 4XY 0.00065 -0.00166 0.00377 0.02715 -0.00461 150 4XZ 0.00411 -0.00340 0.00727 -0.00843 0.00122 151 4YZ -0.00132 -0.00109 0.00217 -0.00342 -0.00832 152 18 C 1S -0.00052 0.00015 -0.00021 0.00393 -0.00083 153 2S 0.00167 0.00042 -0.00070 -0.00730 -0.00074 154 2PX 0.00244 0.00037 -0.00066 -0.00858 0.00008 155 2PY 0.00261 0.00041 -0.00025 0.00459 -0.00242 156 2PZ -0.00162 -0.00059 0.00108 -0.00520 0.00214 157 3S -0.00469 -0.00489 0.01225 -0.03587 0.01184 158 3PX 0.00075 -0.00123 0.00373 -0.00290 0.00706 159 3PY 0.00160 0.00170 -0.00436 0.00520 -0.00813 160 3PZ -0.00808 -0.00039 0.00091 -0.00684 0.00427 161 4XX 0.00038 -0.00012 0.00034 0.00105 0.00003 162 4YY -0.00008 0.00003 -0.00012 -0.00047 -0.00019 163 4ZZ -0.00058 0.00011 -0.00034 -0.00047 -0.00049 164 4XY 0.00004 0.00017 -0.00034 0.00025 -0.00005 165 4XZ 0.00012 -0.00006 0.00013 -0.00064 0.00020 166 4YZ -0.00031 -0.00003 -0.00002 -0.00013 -0.00009 167 19 H 1S 0.00113 -0.00084 0.00221 0.00346 0.00090 168 2S 0.00551 -0.00168 0.00459 0.01452 0.00447 169 20 H 1S 0.00003 0.00093 -0.00183 -0.00018 -0.00170 170 2S -0.00685 0.00142 -0.00310 0.00322 -0.00048 171 21 C 1S -0.00052 0.00044 -0.00137 0.00296 0.00165 172 2S 0.00168 -0.00157 0.00300 -0.01007 0.00188 173 2PX 0.00244 -0.00371 0.00680 -0.01533 -0.00018 174 2PY -0.00261 0.00109 -0.00234 0.00093 0.00206 175 2PZ -0.00161 0.00111 -0.00123 0.00047 -0.00205 176 3S -0.00475 -0.00155 -0.00300 -0.01350 -0.03549 177 3PX 0.00071 -0.00042 -0.00191 0.00443 -0.01304 178 3PY -0.00162 0.00367 -0.00817 0.01164 0.00113 179 3PZ -0.00810 -0.00072 0.00099 -0.01577 -0.00289 180 4XX 0.00038 0.00051 -0.00101 0.00387 0.00036 181 4YY -0.00008 -0.00008 0.00029 -0.00161 0.00047 182 4ZZ -0.00058 -0.00048 0.00113 -0.00363 0.00057 183 4XY -0.00004 0.00014 -0.00024 0.00019 -0.00002 184 4XZ 0.00012 -0.00004 -0.00001 -0.00020 -0.00045 185 4YZ 0.00031 0.00009 -0.00023 0.00050 0.00027 186 22 H 1S 0.00003 -0.00258 0.00478 -0.01274 0.00189 187 2S -0.00685 -0.00236 0.00441 -0.02354 0.00793 188 23 H 1S 0.00114 0.00282 -0.00546 0.01672 -0.00082 189 2S 0.00551 0.00487 -0.01002 0.04162 -0.00279 141 142 143 144 145 141 2PZ 0.74393 142 3S 0.11209 0.76076 143 3PX -0.14986 0.01075 0.23556 144 3PY -0.00055 -0.13517 -0.05351 0.27448 145 3PZ 0.49390 0.07651 -0.12926 -0.00436 0.33568 146 4XX 0.00255 -0.00068 -0.00335 -0.00251 0.00185 147 4YY 0.00096 -0.01783 -0.00225 0.02579 -0.00021 148 4ZZ -0.01860 -0.01080 0.00471 -0.00415 -0.01187 149 4XY -0.00501 0.00353 0.01606 -0.00408 -0.00536 150 4XZ -0.00376 0.00700 -0.00438 0.00132 -0.00179 151 4YZ 0.02954 0.00676 -0.00422 -0.00517 0.01899 152 18 C 1S -0.00361 -0.00062 0.00366 -0.00033 -0.00368 153 2S 0.00760 -0.00499 -0.00589 -0.00159 0.00831 154 2PX 0.00806 -0.00697 -0.00779 -0.00074 0.00905 155 2PY -0.00167 -0.00507 0.00547 -0.00191 -0.00125 156 2PZ 0.00526 0.00338 -0.00517 0.00125 0.00448 157 3S 0.03069 0.01358 -0.02870 0.00689 0.03044 158 3PX -0.00089 0.00142 -0.00208 0.00479 0.00027 159 3PY 0.00403 -0.00754 0.00356 -0.00663 0.00308 160 3PZ 0.00181 0.00146 -0.00614 0.00281 0.00228 161 4XX -0.00118 0.00070 0.00108 0.00013 -0.00099 162 4YY 0.00025 -0.00016 -0.00051 -0.00027 0.00025 163 4ZZ 0.00073 -0.00058 -0.00048 -0.00030 0.00052 164 4XY 0.00016 -0.00126 0.00023 -0.00013 0.00030 165 4XZ 0.00038 0.00016 -0.00058 0.00013 0.00046 166 4YZ 0.00034 0.00041 -0.00025 -0.00005 0.00017 167 19 H 1S -0.00467 0.00626 0.00396 0.00110 -0.00448 168 2S -0.02098 0.01140 0.01389 0.00490 -0.01877 169 20 H 1S 0.00091 -0.00731 0.00047 -0.00153 0.00140 170 2S -0.00475 -0.00847 0.00271 -0.00017 -0.00447 171 21 C 1S 0.00003 -0.00054 0.00206 0.00172 -0.00060 172 2S -0.00152 0.01056 -0.00958 0.00105 -0.00081 173 2PX 0.00342 0.02855 -0.01531 0.00127 0.00061 174 2PY 0.00210 -0.00687 -0.00032 0.00053 0.00217 175 2PZ 0.00841 -0.01184 0.00167 -0.00238 0.00828 176 3S 0.03287 0.01110 -0.01581 -0.02545 0.02369 177 3PX 0.00621 0.01174 -0.00007 -0.00761 0.00195 178 3PY -0.00408 -0.01353 0.00813 0.00040 -0.00475 179 3PZ 0.03345 -0.00006 -0.01217 -0.00169 0.02475 180 4XX -0.00241 -0.00312 0.00320 0.00004 -0.00227 181 4YY 0.00108 0.00022 -0.00123 0.00027 0.00116 182 4ZZ 0.00235 0.00269 -0.00273 0.00060 0.00196 183 4XY 0.00008 -0.00112 0.00027 -0.00008 0.00018 184 4XZ 0.00014 0.00009 -0.00016 -0.00037 0.00011 185 4YZ -0.00117 -0.00005 0.00030 0.00016 -0.00101 186 22 H 1S 0.00314 0.01923 -0.01150 0.00251 0.00138 187 2S 0.02457 0.01850 -0.01922 0.00761 0.01706 188 23 H 1S -0.00972 -0.02004 0.01460 -0.00186 -0.00719 189 2S -0.02838 -0.02790 0.03392 -0.00266 -0.02418 146 147 148 149 150 146 4XX 0.00074 147 4YY -0.00028 0.00293 148 4ZZ 0.00002 -0.00029 0.00115 149 4XY -0.00010 -0.00013 0.00025 0.00154 150 4XZ 0.00011 -0.00005 0.00011 -0.00035 0.00055 151 4YZ 0.00027 -0.00043 -0.00061 0.00006 -0.00011 152 18 C 1S 0.00027 0.00008 -0.00004 0.00015 -0.00001 153 2S -0.00037 0.00010 0.00041 -0.00024 -0.00003 154 2PX -0.00026 0.00004 0.00041 -0.00029 0.00002 155 2PY 0.00051 0.00005 0.00037 0.00001 -0.00013 156 2PZ -0.00048 -0.00014 0.00005 -0.00011 -0.00009 157 3S -0.00159 0.00021 0.00074 -0.00151 0.00053 158 3PX 0.00004 0.00025 -0.00005 -0.00009 0.00008 159 3PY 0.00025 -0.00046 0.00043 0.00002 -0.00030 160 3PZ -0.00035 0.00005 0.00006 -0.00013 -0.00008 161 4XX 0.00000 0.00003 0.00003 0.00007 0.00001 162 4YY -0.00003 -0.00003 0.00000 -0.00004 -0.00001 163 4ZZ 0.00005 -0.00003 -0.00004 -0.00004 -0.00001 164 4XY 0.00004 0.00002 0.00003 0.00002 -0.00001 165 4XZ -0.00004 -0.00001 0.00002 -0.00002 0.00001 166 4YZ -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 167 19 H 1S -0.00013 0.00009 0.00004 0.00016 0.00004 168 2S 0.00012 0.00034 -0.00022 0.00071 0.00016 169 20 H 1S 0.00042 0.00010 0.00013 -0.00007 -0.00006 170 2S 0.00081 0.00013 -0.00029 0.00013 -0.00020 171 21 C 1S 0.00012 -0.00010 -0.00034 0.00009 0.00013 172 2S -0.00090 -0.00042 -0.00011 -0.00065 0.00010 173 2PX -0.00191 -0.00058 -0.00008 -0.00087 0.00037 174 2PY 0.00015 0.00020 -0.00015 0.00031 -0.00003 175 2PZ 0.00081 0.00036 0.00070 0.00007 -0.00006 176 3S -0.00072 -0.00274 -0.00033 -0.00088 -0.00093 177 3PX -0.00083 -0.00091 -0.00005 0.00015 -0.00011 178 3PY 0.00053 0.00032 -0.00009 0.00069 -0.00013 179 3PZ 0.00058 -0.00001 -0.00031 -0.00048 0.00010 180 4XX 0.00032 0.00003 -0.00004 0.00017 -0.00010 181 4YY -0.00008 0.00004 0.00002 -0.00006 0.00002 182 4ZZ -0.00019 0.00003 -0.00001 -0.00016 0.00010 183 4XY 0.00006 0.00001 0.00001 0.00001 -0.00001 184 4XZ -0.00002 -0.00002 0.00003 -0.00001 -0.00002 185 4YZ -0.00002 -0.00002 -0.00001 0.00002 -0.00002 186 22 H 1S -0.00134 -0.00040 -0.00038 -0.00065 0.00033 187 2S -0.00120 0.00027 -0.00064 -0.00086 0.00069 188 23 H 1S 0.00151 0.00015 0.00007 0.00072 -0.00045 189 2S 0.00236 0.00023 -0.00001 0.00189 -0.00068 151 152 153 154 155 151 4YZ 0.00156 152 18 C 1S 0.00000 2.05093 153 2S 0.00006 -0.05356 0.30675 154 2PX -0.00011 0.00216 -0.00247 0.39947 155 2PY 0.00004 -0.00197 0.00049 -0.00274 0.38111 156 2PZ 0.00009 0.00106 -0.00015 -0.00825 -0.00397 157 3S 0.00005 -0.18822 0.28344 0.02738 -0.00448 158 3PX -0.00024 -0.00084 -0.00408 0.18487 -0.00135 159 3PY 0.00009 0.00045 0.00296 -0.00883 0.17478 160 3PZ -0.00010 0.00065 -0.00480 0.00274 -0.00166 161 4XX 0.00005 -0.01716 -0.00165 -0.01426 0.00839 162 4YY -0.00003 -0.01550 -0.00526 0.00118 -0.01525 163 4ZZ -0.00001 -0.01720 -0.00155 0.00943 0.01005 164 4XY 0.00001 0.00095 -0.00184 0.01374 -0.00047 165 4XZ -0.00001 0.00087 -0.00221 0.01145 -0.00051 166 4YZ -0.00001 0.00108 -0.00201 -0.00120 -0.00050 167 19 H 1S 0.00016 -0.05287 0.10266 -0.24473 0.08050 168 2S -0.00001 -0.00681 0.02188 -0.21800 0.06589 169 20 H 1S -0.00006 -0.05232 0.10153 0.05708 0.09027 170 2S -0.00020 -0.00563 0.02059 0.05737 0.07729 171 21 C 1S 0.00005 0.01005 -0.01959 -0.00334 0.06220 172 2S -0.00045 -0.01959 0.03093 0.00749 -0.12851 173 2PX -0.00045 -0.00332 0.00745 0.00232 -0.00255 174 2PY 0.00006 -0.06220 0.12852 0.00265 -0.31517 175 2PZ 0.00042 -0.00190 0.00407 0.00518 0.00060 176 3S 0.00078 0.00743 0.01044 0.00702 -0.12403 177 3PX 0.00028 -0.00123 0.00546 -0.00953 0.00032 178 3PY 0.00010 -0.01339 0.04077 -0.01496 -0.14740 179 3PZ 0.00133 -0.00140 0.00465 -0.00253 0.00439 180 4XX 0.00000 0.00213 -0.00499 0.00013 0.00739 181 4YY -0.00001 -0.00691 0.01194 -0.00050 -0.00832 182 4ZZ 0.00003 0.00191 -0.00471 -0.00083 0.00779 183 4XY 0.00002 0.00028 -0.00034 0.01106 0.00013 184 4XZ 0.00000 -0.00003 0.00021 -0.00041 0.00087 185 4YZ -0.00003 0.00017 -0.00016 -0.00058 -0.00011 186 22 H 1S -0.00017 0.00750 -0.01927 -0.00768 0.02964 187 2S 0.00077 0.00828 -0.01896 -0.02005 0.05423 188 23 H 1S 0.00006 0.00849 -0.02092 0.02233 0.02680 189 2S -0.00009 0.01082 -0.02314 0.03249 0.05104 156 157 158 159 160 156 2PZ 0.40014 157 3S 0.02953 0.31659 158 3PX 0.00024 0.01341 0.08893 159 3PY -0.00087 -0.00454 -0.00398 0.08740 160 3PZ 0.17903 0.01441 0.00470 -0.00054 0.08364 161 4XX 0.01101 0.00061 -0.00655 0.00340 0.00440 162 4YY 0.00031 -0.00513 0.00060 -0.00600 0.00027 163 4ZZ -0.01442 -0.00144 0.00412 0.00421 -0.00604 164 4XY -0.00099 -0.00145 0.00648 -0.00089 -0.00022 165 4XZ 0.00895 -0.00054 0.00511 -0.00077 0.00404 166 4YZ 0.01457 -0.00172 -0.00046 -0.00033 0.00671 167 19 H 1S 0.06935 0.08698 -0.11389 0.04155 0.02486 168 2S 0.06397 0.00978 -0.09998 0.03171 0.02275 169 20 H 1S -0.24613 0.07880 0.02315 0.04104 -0.11028 170 2S -0.22664 -0.00347 0.02452 0.03428 -0.09889 171 21 C 1S -0.00200 0.00743 -0.00123 0.01338 -0.00142 172 2S 0.00428 0.01043 0.00547 -0.04075 0.00472 173 2PX 0.00517 0.00695 -0.00957 0.01501 -0.00259 174 2PY -0.00009 0.12407 -0.00028 -0.14739 -0.00416 175 2PZ 0.00448 0.00165 0.00001 0.01005 -0.00655 176 3S 0.00179 -0.02346 0.00319 -0.02727 0.00287 177 3PX -0.00003 0.00318 -0.00935 0.00759 -0.00271 178 3PY -0.00982 0.02729 -0.00757 -0.06679 -0.00686 179 3PZ -0.00657 0.00285 -0.00268 0.00696 -0.00628 180 4XX -0.00084 -0.00733 0.00053 0.00364 -0.00072 181 4YY -0.00003 0.01334 -0.00060 -0.00464 -0.00027 182 4ZZ -0.00007 -0.00346 -0.00042 0.00364 0.00060 183 4XY -0.00061 -0.00013 0.00558 -0.00025 0.00008 184 4XZ -0.00033 -0.00018 -0.00055 0.00122 -0.00054 185 4YZ 0.01102 -0.00031 -0.00002 0.00019 0.00516 186 22 H 1S 0.02135 -0.02032 -0.00206 0.01692 0.01666 187 2S 0.03573 -0.01043 -0.00787 0.02236 0.02282 188 23 H 1S -0.00816 -0.03328 0.01772 0.01207 -0.00087 189 2S -0.01885 -0.03853 0.02213 0.01846 -0.00802 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00038 0.00123 163 4ZZ -0.00067 -0.00029 0.00156 164 4XY -0.00053 0.00020 0.00031 0.00089 165 4XZ -0.00012 0.00003 0.00001 0.00040 0.00065 166 4YZ 0.00036 0.00016 -0.00052 0.00001 0.00032 167 19 H 1S 0.01313 -0.00578 -0.00706 -0.00990 -0.00624 168 2S 0.01315 -0.00444 -0.00742 -0.00889 -0.00501 169 20 H 1S -0.00782 -0.00512 0.01315 0.00170 -0.00471 170 2S -0.00873 -0.00339 0.01365 0.00232 -0.00365 171 21 C 1S 0.00213 -0.00691 0.00191 -0.00027 -0.00003 172 2S -0.00499 0.01194 -0.00471 0.00034 0.00021 173 2PX 0.00015 -0.00050 -0.00084 -0.01106 -0.00039 174 2PY -0.00739 0.00832 -0.00779 0.00012 -0.00087 175 2PZ -0.00083 -0.00008 -0.00003 0.00061 -0.00033 176 3S -0.00733 0.01334 -0.00345 0.00012 -0.00019 177 3PX 0.00053 -0.00060 -0.00042 -0.00558 -0.00054 178 3PY -0.00364 0.00464 -0.00364 -0.00026 -0.00122 179 3PZ -0.00072 -0.00029 0.00063 -0.00008 -0.00054 180 4XX 0.00003 -0.00009 0.00031 0.00041 -0.00002 181 4YY -0.00009 -0.00007 -0.00023 -0.00008 -0.00008 182 4ZZ 0.00031 -0.00023 0.00014 -0.00029 0.00004 183 4XY -0.00041 0.00008 0.00029 0.00073 0.00033 184 4XZ -0.00002 -0.00008 0.00004 -0.00033 -0.00005 185 4YZ 0.00030 0.00007 -0.00041 -0.00011 0.00025 186 22 H 1S 0.00167 0.00192 -0.00098 -0.00207 0.00076 187 2S 0.00396 -0.00143 -0.00103 -0.00259 0.00071 188 23 H 1S -0.00159 0.00270 0.00161 0.00756 0.00076 189 2S -0.00111 -0.00044 0.00325 0.00705 0.00065 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00220 0.21519 168 2S 0.00251 0.17214 0.15965 169 20 H 1S -0.01045 -0.02461 -0.05111 0.21677 170 2S -0.00944 -0.05553 -0.06293 0.17931 0.17242 171 21 C 1S -0.00015 0.00849 0.01083 0.00749 0.00827 172 2S 0.00013 -0.02092 -0.02313 -0.01927 -0.01896 173 2PX 0.00058 0.02234 0.03250 -0.00768 -0.02009 174 2PY -0.00016 -0.02680 -0.05107 -0.02961 -0.05417 175 2PZ -0.01102 -0.00810 -0.01873 0.02141 0.03582 176 3S 0.00028 -0.03331 -0.03858 -0.02026 -0.01036 177 3PX 0.00002 0.01770 0.02210 -0.00204 -0.00786 178 3PY 0.00017 -0.01206 -0.01847 -0.01690 -0.02233 179 3PZ -0.00516 -0.00088 -0.00801 0.01672 0.02290 180 4XX -0.00030 -0.00159 -0.00110 0.00168 0.00396 181 4YY -0.00007 0.00270 -0.00043 0.00190 -0.00145 182 4ZZ 0.00041 0.00160 0.00324 -0.00097 -0.00102 183 4XY -0.00011 -0.00756 -0.00705 0.00208 0.00260 184 4XZ -0.00025 0.00078 0.00067 0.00076 0.00070 185 4YZ 0.00079 0.00233 0.00265 -0.00760 -0.00746 186 22 H 1S 0.00760 0.01639 0.02850 -0.02802 -0.03301 187 2S 0.00746 0.03284 0.04378 -0.03300 -0.03951 188 23 H 1S -0.00234 -0.03097 -0.03286 0.01644 0.03293 189 2S -0.00265 -0.03287 -0.03047 0.02858 0.04389 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.05356 0.30675 173 2PX 0.00216 -0.00247 0.39945 174 2PY 0.00197 -0.00050 0.00273 0.38112 175 2PZ 0.00106 -0.00015 -0.00826 0.00400 0.40015 176 3S -0.18822 0.28344 0.02741 0.00450 0.02950 177 3PX -0.00085 -0.00408 0.18488 0.00136 0.00022 178 3PY -0.00045 -0.00297 0.00883 0.17478 0.00086 179 3PZ 0.00065 -0.00479 0.00273 0.00166 0.17902 180 4XX -0.01716 -0.00165 -0.01422 -0.00837 0.01105 181 4YY -0.01550 -0.00525 0.00118 0.01525 0.00025 182 4ZZ -0.01720 -0.00155 0.00939 -0.01007 -0.01439 183 4XY -0.00096 0.00184 -0.01372 -0.00048 0.00101 184 4XZ 0.00088 -0.00221 0.01151 0.00053 0.00891 185 4YZ -0.00108 0.00202 0.00122 -0.00056 -0.01459 186 22 H 1S -0.05232 0.10153 0.05687 -0.09063 -0.24605 187 2S -0.00563 0.02059 0.05717 -0.07763 -0.22657 188 23 H 1S -0.05287 0.10266 -0.24464 -0.08047 0.06972 189 2S -0.00681 0.02188 -0.21792 -0.06585 0.06428 176 177 178 179 180 176 3S 0.31664 177 3PX 0.01345 0.08895 178 3PY 0.00454 0.00399 0.08741 179 3PZ 0.01442 0.00469 0.00053 0.08364 180 4XX 0.00060 -0.00654 -0.00339 0.00442 0.00161 181 4YY -0.00513 0.00060 0.00599 0.00024 -0.00038 182 4ZZ -0.00144 0.00411 -0.00421 -0.00603 -0.00066 183 4XY 0.00145 -0.00647 -0.00089 0.00023 0.00052 184 4XZ -0.00055 0.00514 0.00078 0.00402 -0.00012 185 4YZ 0.00172 0.00046 -0.00035 -0.00672 -0.00036 186 22 H 1S 0.07882 0.02306 -0.04119 -0.11023 -0.00783 187 2S -0.00344 0.02444 -0.03441 -0.09885 -0.00873 188 23 H 1S 0.08698 -0.11386 -0.04155 0.02503 0.01312 189 2S 0.00975 -0.09996 -0.03169 0.02289 0.01313 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00029 0.00156 183 4XY -0.00020 -0.00031 0.00089 184 4XZ 0.00003 0.00001 -0.00040 0.00065 185 4YZ -0.00016 0.00052 0.00001 -0.00032 0.00095 186 22 H 1S -0.00510 0.01313 -0.00169 -0.00469 0.01048 187 2S -0.00336 0.01363 -0.00232 -0.00362 0.00947 188 23 H 1S -0.00578 -0.00705 0.00990 -0.00628 -0.00221 189 2S -0.00444 -0.00741 0.00888 -0.00505 -0.00253 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.17930 0.17239 188 23 H 1S -0.02461 -0.05552 0.21519 189 2S -0.05110 -0.06290 0.17213 0.15964 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32756 3 2PX 0.00000 0.00000 0.35513 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 6 3S -0.02917 0.19679 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07775 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00956 0.03311 18 2PX -0.00010 0.00159 0.01557 0.00036 0.00941 19 2PY -0.00069 0.00978 -0.00035 -0.00037 0.02649 20 2PZ -0.00217 0.03228 0.01192 0.02705 0.03737 21 3S -0.00073 0.01370 0.00013 0.00625 0.03440 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00428 23 3PY -0.00067 0.00767 -0.00074 -0.00082 0.01063 24 3PZ -0.00155 0.01813 0.00652 0.01218 0.00355 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00091 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00116 -0.00027 -0.00016 38 3PY 0.00007 -0.00139 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00139 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 51 3S -0.00031 0.01099 -0.00001 0.03107 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01021 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00201 0.03151 0.01628 0.02426 0.05808 62 2S -0.00121 0.01248 0.01122 0.01531 0.03816 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00018 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00296 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 109 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 110 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 111 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 125 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00004 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 154 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 157 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 158 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 159 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 160 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00291 161 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00014 0.00018 0.00002 0.00021 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 175 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 176 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 177 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 178 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 179 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 6 7 8 9 10 6 3S 0.23662 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05805 9 3PZ 0.00000 0.00000 0.00000 0.05817 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00176 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00361 0.01569 -0.00036 18 2PX 0.00073 0.02581 -0.00025 0.00448 0.00004 19 2PY 0.01079 -0.00098 0.00131 0.00873 -0.00019 20 2PZ 0.01333 0.00537 0.01496 0.00075 -0.00062 21 3S -0.01154 -0.00245 0.00205 0.01608 -0.00084 22 3PX 0.00068 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00080 0.00412 -0.00027 24 3PZ 0.00209 0.00506 0.01100 0.00064 -0.00017 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00029 0.00000 27 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00559 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00135 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00090 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00001 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01098 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00001 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03105 0.00000 0.01797 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 -0.00001 0.01031 0.00000 -0.00083 52 3PX 0.00001 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01030 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 61 5 H 1S 0.04222 0.00787 0.00988 0.02402 -0.00036 62 2S 0.03625 0.00863 0.00745 0.01856 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00018 -0.01332 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00167 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00025 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00078 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01340 0.00029 -0.00224 -0.00516 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00004 -0.00008 0.00000 -0.00004 0.00000 105 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 106 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 107 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 108 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 109 3PX 0.00108 0.00001 -0.00010 0.00098 0.00001 110 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 111 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 112 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 113 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 114 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 120 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 121 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 122 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 124 3PX 0.00001 0.00174 0.00003 0.00031 0.00000 125 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 126 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00011 0.00000 0.00004 0.00000 135 16 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 136 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00001 0.00000 139 2PX 0.00001 0.00006 0.00000 0.00003 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 141 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 142 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 143 3PX 0.00010 0.00071 0.00007 0.00039 0.00000 144 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 145 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 146 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 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 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 153 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 154 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 155 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 156 2PZ -0.00145 -0.00148 -0.00016 -0.00112 0.00001 157 3S 0.00196 -0.00722 -0.00019 0.00181 0.00005 158 3PX 0.00124 -0.00007 -0.00003 -0.00127 0.00003 159 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 160 3PZ -0.00136 -0.00113 -0.00025 -0.00149 0.00014 161 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 162 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 163 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 166 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 167 19 H 1S -0.00013 -0.00082 -0.00001 0.00002 0.00000 168 2S -0.00096 -0.00342 -0.00002 0.00001 0.00000 169 20 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 170 2S 0.00085 0.00129 0.00040 0.00019 0.00000 171 21 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 172 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 173 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 174 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 175 2PZ -0.00082 -0.00037 -0.00079 -0.00014 0.00000 176 3S -0.00472 -0.00083 -0.00210 -0.00150 0.00002 177 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 178 3PY -0.00123 0.00171 -0.00003 -0.00233 0.00000 179 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 180 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 181 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 182 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 184 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 186 22 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 187 2S 0.00032 0.00000 0.00031 0.00023 0.00000 188 23 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 189 2S 0.00062 0.00139 -0.00036 -0.00003 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00171 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00071 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00205 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00002 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 61 5 H 1S -0.00080 0.00180 0.00071 0.00149 0.00269 62 2S -0.00129 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00007 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 157 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 158 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 160 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 177 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 178 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 179 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.01338 0.32601 18 2PX 0.00000 0.00000 0.34893 19 2PY 0.00000 0.00000 0.00000 0.41138 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39189 21 3S -0.03625 0.23447 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11487 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07559 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00518 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00026 0.00050 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00019 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 71 3PX 0.00009 -0.00126 0.00616 0.00128 0.00483 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00071 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00167 0.09663 0.00026 102 2S -0.00122 0.01265 0.00087 0.06398 -0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 109 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 110 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 111 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00002 0.00000 0.00000 124 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 153 2S -0.00020 0.00515 0.00948 0.00423 0.01170 154 2PX -0.00064 0.01322 0.00742 0.00783 0.02211 155 2PY -0.00019 0.00381 0.00743 -0.00061 0.00605 156 2PZ -0.00062 0.01221 0.01970 0.00707 0.00976 157 3S 0.00028 0.00640 0.00838 0.01041 0.01788 158 3PX -0.00067 0.01062 -0.00108 0.00494 0.01369 159 3PY -0.00022 0.00175 0.00523 0.00042 0.00357 160 3PZ -0.00061 0.01010 0.01284 0.00456 -0.00081 161 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 162 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 163 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 164 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 165 4XZ -0.00007 0.00120 0.00038 0.00066 0.00044 166 4YZ -0.00003 0.00043 0.00067 0.00003 0.00025 167 19 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 168 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 169 20 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 170 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 173 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 174 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 175 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 176 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 177 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 178 3PY 0.00009 -0.00230 -0.00057 -0.00466 -0.00095 179 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00008 0.00000 0.00015 0.00016 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00006 0.00021 0.00010 0.00001 21 22 23 24 25 21 3S 0.29345 22 3PX 0.00000 0.13464 23 3PY 0.00000 0.00000 0.05431 24 3PZ 0.00000 0.00000 0.00000 0.08687 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00167 -0.00016 -0.00015 -0.00022 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00330 -0.00007 52 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00137 -0.00204 0.00197 -0.00017 54 3PZ -0.00105 -0.00077 0.00089 -0.00057 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00008 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 68 2PY -0.00008 0.00093 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00280 0.00467 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00922 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00366 0.01036 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00505 -0.00782 -0.00004 -0.00547 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00042 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00184 -0.00037 0.00013 0.00000 90 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 105 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 106 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 107 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 108 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 109 3PX -0.00355 -0.00698 -0.00044 -0.00072 0.00005 110 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 111 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 112 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 113 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 114 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00004 0.00019 0.00001 0.00001 0.00000 124 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 125 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 127 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 143 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 144 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 145 3PZ 0.00000 0.00001 -0.00002 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 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 153 2S 0.00398 0.00414 0.00297 0.00603 0.00042 154 2PX 0.01011 -0.00083 0.00090 0.01047 -0.00061 155 2PY 0.00281 0.00415 -0.00148 0.00317 0.00035 156 2PZ 0.01394 0.00689 0.00185 -0.00057 0.00093 157 3S -0.00480 -0.00514 0.00623 0.01217 0.00131 158 3PX 0.00531 -0.00501 0.00063 0.00828 -0.00060 159 3PY 0.00027 0.00443 -0.00070 0.00154 0.00037 160 3PZ 0.00943 0.00660 0.00084 -0.00344 0.00097 161 4XX 0.00087 -0.00132 0.00038 0.00124 0.00005 162 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 163 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 164 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 165 4XZ 0.00056 0.00000 0.00006 0.00000 -0.00003 166 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 167 19 H 1S -0.00075 -0.00496 0.00026 -0.00047 0.00013 168 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 169 20 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 170 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 171 21 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 172 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 173 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 174 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 175 2PZ -0.00023 -0.00016 0.00066 0.00002 0.00000 176 3S -0.00132 0.00307 -0.00621 -0.00390 -0.00008 177 3PX 0.00110 0.00056 0.00210 -0.00136 0.00000 178 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 179 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 180 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 181 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 182 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 184 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 186 22 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 187 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 188 23 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 189 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00043 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00749 -0.00121 0.00017 0.00001 0.00002 102 2S 0.00679 -0.00286 0.00003 0.00000 0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 153 2S -0.00028 0.00022 0.00037 0.00108 0.00043 154 2PX -0.00026 0.00060 0.00020 0.00032 0.00066 155 2PY -0.00006 0.00031 0.00004 0.00059 0.00003 156 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 157 3S -0.00156 0.00064 0.00018 0.00073 0.00027 158 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 159 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 160 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 161 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 162 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 163 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 166 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 168 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 169 20 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 170 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 177 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 178 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 179 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34897 34 2PY 0.00000 0.00000 0.00000 0.41140 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39182 36 3S -0.03626 0.23451 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11481 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07563 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 40 4XX -0.00092 -0.00900 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00158 0.00981 0.03224 48 2PX -0.00008 0.00108 0.01558 -0.00035 0.01188 49 2PY -0.00064 0.00960 0.00035 -0.00035 0.02714 50 2PZ -0.00230 0.03308 0.00937 0.02657 0.03726 51 3S 0.00058 0.00548 0.00072 0.01082 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00535 53 3PY -0.00040 0.00363 -0.00025 0.00130 0.01500 54 3PZ -0.00061 0.01567 0.00447 0.00876 0.00073 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00201 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 73 3PZ 0.00000 -0.00029 -0.00014 -0.00014 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00002 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00123 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 88 3PX 0.00009 -0.00126 0.00615 0.00128 0.00485 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 0.00000 -0.00194 99 11 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 100 2S -0.00122 0.01265 0.00088 0.06396 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00002 0.00000 0.00000 124 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 O 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 -0.00001 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 -0.00007 -0.00041 0.00000 0.00000 143 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 144 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 146 4XX 0.00000 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 154 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 155 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 156 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 157 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 158 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 159 3PY 0.00009 -0.00230 -0.00058 -0.00464 -0.00096 160 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00006 0.00021 0.00010 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00008 0.00000 0.00015 0.00016 171 21 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 172 2S -0.00020 0.00515 0.00950 0.00421 0.01170 173 2PX -0.00064 0.01325 0.00748 0.00780 0.02216 174 2PY -0.00019 0.00378 0.00740 -0.00061 0.00601 175 2PZ -0.00062 0.01221 0.01974 0.00703 0.00976 176 3S 0.00028 0.00640 0.00843 0.01036 0.01788 177 3PX -0.00067 0.01064 -0.00106 0.00492 0.01372 178 3PY -0.00022 0.00174 0.00520 0.00044 0.00354 179 3PZ -0.00061 0.01010 0.01287 0.00452 -0.00081 180 4XX -0.00001 0.00020 -0.00058 0.00027 0.00082 181 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 182 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 183 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 184 4XZ -0.00007 0.00120 0.00039 0.00065 0.00044 185 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 186 22 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 187 2S 0.00018 -0.00270 0.00023 -0.00010 -0.00842 188 23 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 189 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 36 37 38 39 40 36 3S 0.29363 37 3PX 0.00000 0.13452 38 3PY 0.00000 0.00000 0.05439 39 3PZ 0.00000 0.00000 0.00000 0.08690 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 48 2PX 0.00012 0.02857 -0.00075 0.00650 0.00006 49 2PY 0.00628 -0.00001 -0.00084 0.01222 -0.00020 50 2PZ 0.03438 0.00426 0.01067 0.00353 -0.00091 51 3S -0.01159 0.00067 0.00480 0.00210 -0.00040 52 3PX -0.00246 0.04679 -0.00117 0.00505 -0.00018 53 3PY 0.00206 -0.00111 0.00078 0.01103 -0.00046 54 3PZ 0.01607 0.00456 0.00414 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00241 0.00000 63 6 H 1S -0.00369 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00121 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00669 0.00053 0.00443 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00083 0.00002 86 2PZ 0.00159 0.00587 0.00076 0.00060 0.00005 87 3S 0.00281 0.00466 0.00185 0.00258 0.00019 88 3PX -0.00116 0.00919 0.00120 0.00995 0.00050 89 3PY -0.00008 0.00427 -0.00005 0.00216 0.00013 90 3PZ 0.00367 0.01035 0.00122 -0.00077 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00507 -0.00781 -0.00004 -0.00548 -0.00003 99 11 H 1S 0.04212 0.00017 0.04339 0.00024 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 105 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 106 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 109 3PX -0.00007 0.00007 -0.00024 0.00000 0.00000 110 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 111 3PZ 0.00000 0.00001 -0.00003 0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00004 0.00019 0.00001 0.00001 0.00000 124 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 125 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 127 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00009 0.00008 0.00007 -0.00003 0.00000 137 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 139 2PX -0.00042 -0.00134 -0.00007 -0.00013 0.00000 140 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 141 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 142 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 143 3PX -0.00357 -0.00698 -0.00044 -0.00073 0.00005 144 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 145 3PZ -0.00073 -0.00104 -0.00009 0.00126 0.00001 146 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 147 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 148 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 153 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 154 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 155 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 156 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 157 3S -0.00131 0.00307 -0.00620 -0.00391 -0.00008 158 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 159 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 160 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 161 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 162 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 163 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 164 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 165 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 166 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 167 19 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 168 2S -0.00016 0.00182 -0.00020 0.00029 0.00000 169 20 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 170 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 171 21 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 172 2S 0.00399 0.00416 0.00296 0.00604 0.00042 173 2PX 0.01013 -0.00082 0.00089 0.01049 -0.00061 174 2PY 0.00279 0.00413 -0.00147 0.00315 0.00035 175 2PZ 0.01394 0.00691 0.00184 -0.00057 0.00094 176 3S -0.00482 -0.00512 0.00619 0.01216 0.00131 177 3PX 0.00531 -0.00501 0.00061 0.00829 -0.00060 178 3PY 0.00026 0.00441 -0.00069 0.00153 0.00037 179 3PZ 0.00942 0.00662 0.00082 -0.00343 0.00097 180 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 181 4YY -0.00034 0.00012 -0.00034 -0.00034 -0.00003 182 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 183 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 184 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 185 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 186 22 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 187 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 188 23 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 189 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00049 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00034 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 0.00000 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 158 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 159 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 160 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00002 172 2S -0.00028 0.00022 0.00036 0.00108 0.00043 173 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 174 2PY -0.00005 0.00030 0.00004 0.00059 0.00003 175 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 176 3S -0.00156 0.00064 0.00018 0.00073 0.00027 177 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 178 3PY -0.00036 0.00021 0.00010 0.00017 0.00005 179 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 180 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 181 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 182 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 185 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 187 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00002 188 23 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 189 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35517 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 51 3S -0.02917 0.19681 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07777 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06993 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00200 63 6 H 1S -0.00201 0.03151 0.01632 0.02414 0.05814 64 2S -0.00121 0.01248 0.01125 0.01524 0.03820 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00024 0.00000 0.00003 125 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00004 0.00000 0.00000 137 17 O 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 -0.00002 -0.00015 0.00000 -0.00006 143 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 144 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 145 3PZ 0.00000 -0.00004 -0.00005 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 157 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 158 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 159 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 160 3PZ 0.00001 -0.00024 0.00000 -0.00044 -0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 173 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 176 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 177 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 178 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 179 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00014 0.00018 0.00002 0.00021 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 51 52 53 54 55 51 3S 0.23669 52 3PX 0.00000 0.14683 53 3PY 0.00000 0.00000 0.05808 54 3PZ 0.00000 0.00000 0.00000 0.05821 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00017 -0.01334 0.00033 0.00010 63 6 H 1S 0.04222 0.00789 0.00984 0.02405 -0.00035 64 2S 0.03626 0.00866 0.00740 0.01858 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00084 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00184 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00411 0.00000 72 3PY -0.00029 0.00180 0.00007 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00300 0.00001 74 4XX 0.00000 -0.00002 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 87 3S 0.00047 -0.00226 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00124 0.00000 -0.00235 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00001 0.00006 0.00001 0.00004 0.00000 106 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 107 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 108 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 109 3PX 0.00010 0.00072 0.00007 0.00040 0.00000 110 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 111 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 112 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 120 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 121 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 122 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 124 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 125 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 126 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00011 0.00000 0.00004 0.00000 135 16 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 136 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 139 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 140 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 141 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 142 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 143 3PX 0.00108 0.00000 -0.00010 0.00099 0.00001 144 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 145 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 146 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 148 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 153 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 154 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 155 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 156 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 157 3S -0.00472 -0.00083 -0.00209 -0.00151 0.00002 158 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 159 3PY -0.00122 0.00170 -0.00003 -0.00232 0.00000 160 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 161 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 162 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 163 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 164 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 165 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 167 19 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 168 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 169 20 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 170 2S 0.00032 0.00000 0.00031 0.00023 0.00000 171 21 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 172 2S -0.00048 -0.00094 -0.00004 -0.00079 0.00000 173 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 174 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 175 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 176 3S 0.00196 -0.00722 -0.00020 0.00183 0.00005 177 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 178 3PY 0.00007 0.00010 0.00107 0.00000 0.00000 179 3PZ -0.00137 -0.00113 -0.00026 -0.00148 0.00014 180 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 181 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 182 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 183 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 185 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 186 22 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 187 2S 0.00086 0.00129 0.00040 0.00019 0.00000 188 23 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 189 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00008 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00027 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 O 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 0.00000 0.00000 143 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 158 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 159 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 160 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00001 0.00000 173 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 176 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 177 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 178 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 179 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11526 0.16429 63 6 H 1S -0.00001 -0.00090 0.21723 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03168 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 107 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 108 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 109 3PX -0.00001 0.00013 0.00000 0.00000 -0.00205 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 111 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 124 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 125 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 126 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 137 17 O 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 0.00003 0.00000 142 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 143 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 145 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 157 3S 0.00008 0.00142 0.00000 0.00001 0.00002 158 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 159 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 160 3PZ 0.00012 0.00197 0.00000 -0.00009 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00008 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 176 3S 0.00000 0.00001 0.00008 0.00142 0.00000 177 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 178 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 179 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 66 67 68 69 70 66 2S 0.33257 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37251 70 3S 0.22151 0.00000 0.00000 0.00000 0.29966 71 3PX 0.00000 0.10356 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00394 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03846 0.05133 0.05109 81 2S 0.01879 0.00288 0.02289 0.03191 0.03021 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04390 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04391 0.00000 0.10306 0.00000 0.03420 86 2PZ 0.00000 0.00000 0.00000 0.01345 -0.00001 87 3S 0.00850 0.00000 0.03418 0.00001 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01060 0.00000 0.01765 0.00000 -0.00414 90 3PZ 0.00000 0.00000 0.00000 0.02001 -0.00001 91 4XX -0.00058 0.00000 -0.00162 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01601 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00291 103 13 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 104 2S 0.00123 0.00794 0.00180 0.00540 -0.02020 105 2PX 0.01163 0.01475 0.00636 0.01937 0.00348 106 2PY 0.00233 0.00493 -0.00073 0.00370 0.00289 107 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 108 3S -0.00405 0.00780 -0.00266 0.00959 -0.06294 109 3PX 0.02126 0.00871 0.00721 0.01956 0.00094 110 3PY 0.00710 0.00657 -0.00458 0.00651 0.00839 111 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01610 112 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 113 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 114 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 115 4XY 0.00081 0.00074 0.00022 0.00104 0.00017 116 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 117 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 119 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 120 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 121 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 122 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 123 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00113 124 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 125 3PY -0.00050 -0.00200 -0.00009 -0.00105 0.00058 126 3PZ -0.00101 -0.00140 -0.00016 0.00004 -0.00128 127 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 128 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 129 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 130 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 131 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 132 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 134 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 136 2S 0.00018 0.00049 0.00002 0.00017 0.00178 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 138 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 139 2PX -0.00004 0.00007 -0.00015 -0.00005 -0.00074 140 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 141 2PZ 0.00000 -0.00008 -0.00013 0.00003 0.00027 142 3S -0.00010 -0.00115 0.00120 -0.00084 0.01263 143 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 144 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 145 3PZ 0.00028 -0.00155 -0.00160 -0.00018 0.00197 146 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 147 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 148 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 149 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 153 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 154 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 156 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 157 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 158 3PX -0.00086 -0.00005 -0.00002 -0.00005 -0.00331 159 3PY 0.00001 0.00006 -0.00012 0.00000 0.00009 160 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 161 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 162 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 168 2S 0.00002 0.00011 0.00000 0.00001 0.00046 169 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 170 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 173 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 174 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 176 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 177 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00024 178 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 179 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 187 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00004 71 72 73 74 75 71 3PX 0.12473 72 3PY 0.00000 0.05431 73 3PZ 0.00000 0.00000 0.08174 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01135 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01058 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00418 0.00001 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 104 2S -0.00427 0.00287 -0.00588 0.00111 -0.00019 105 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 106 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 107 2PZ 0.00776 0.00155 -0.00121 0.00394 -0.00025 108 3S -0.01154 0.00244 -0.01076 0.00123 -0.00005 109 3PX -0.00193 -0.00010 0.00195 -0.00176 -0.00162 110 3PY -0.00310 0.01104 0.00115 0.00111 -0.00053 111 3PZ 0.00886 0.00298 -0.00698 0.00637 -0.00071 112 4XX -0.00127 0.00052 0.00104 -0.00004 -0.00001 113 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 114 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 115 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 116 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 117 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 118 14 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 119 2S -0.00343 -0.00114 0.00097 0.00004 -0.00001 120 2PX -0.00246 -0.00024 -0.00079 0.00014 -0.00003 121 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 122 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 123 3S -0.00718 -0.00271 0.00296 0.00005 -0.00010 124 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 125 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 126 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 127 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 128 4YY -0.00060 0.00004 -0.00019 0.00000 0.00000 129 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 130 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 131 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 132 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 133 15 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 134 2S 0.00602 0.00084 -0.00068 -0.00023 0.00000 135 16 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 136 2S 0.00190 -0.00023 0.00035 0.00004 0.00001 137 17 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 138 2S 0.00009 0.00147 0.00035 0.00000 0.00000 139 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 140 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 141 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 142 3S -0.00128 0.00962 -0.00038 -0.00004 0.00013 143 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 144 3PY 0.00199 -0.01058 0.00302 -0.00001 0.00038 145 3PZ -0.00482 -0.00484 -0.00248 0.00005 0.00007 146 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 147 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 148 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 149 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 151 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 152 18 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 153 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 154 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 155 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 156 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 157 3S -0.00325 -0.00007 -0.00021 0.00002 0.00000 158 3PX 0.00014 -0.00011 -0.00021 0.00011 0.00001 159 3PY 0.00014 -0.00044 0.00000 0.00000 0.00000 160 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 161 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 162 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 163 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 168 2S 0.00124 0.00010 0.00012 0.00000 0.00000 169 20 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 170 2S -0.00173 -0.00057 0.00049 -0.00004 0.00000 171 21 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 173 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 174 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 175 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 176 3S -0.00499 0.00095 -0.00022 -0.00001 0.00000 177 3PX -0.00061 -0.00019 -0.00001 0.00002 -0.00001 178 3PY 0.00038 -0.00007 -0.00001 0.00000 0.00000 179 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 180 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 181 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 187 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00029 0.00001 0.00002 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10464 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 104 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 105 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 106 2PY 0.00032 0.00028 0.00124 0.00016 -0.00001 107 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 108 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 109 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 110 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 111 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 112 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 113 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 114 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 115 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 116 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 117 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00002 0.00001 0.00002 0.00000 120 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 121 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 122 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 123 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 124 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 125 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 126 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 127 4XX 0.00001 0.00001 0.00002 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 137 17 O 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 0.00001 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 143 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 144 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 145 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 158 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 159 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 160 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00002 0.00000 0.00002 0.00000 0.00064 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 177 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 178 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.14250 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33256 84 2PX -0.00034 0.00000 0.00000 0.35370 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22155 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10355 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06762 90 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01878 0.00288 0.02290 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 104 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 105 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 106 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 107 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 108 3S -0.01051 -0.00001 -0.00011 -0.00115 0.00120 109 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 110 3PY -0.00045 0.00012 -0.00335 -0.00154 -0.00361 111 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 112 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 113 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 114 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 115 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 116 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 120 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 121 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 122 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 123 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 124 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 125 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 126 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 127 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 128 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 129 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 130 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 131 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 132 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 133 15 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 134 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 135 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 136 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 137 17 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 138 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 139 2PX 0.00009 -0.00023 0.01164 0.01477 0.00636 140 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 141 2PZ -0.00001 -0.00013 0.00563 0.02016 0.00359 142 3S -0.00003 0.00037 -0.00406 0.00779 -0.00266 143 3PX 0.00085 -0.00205 0.02127 0.00873 0.00721 144 3PY 0.00113 -0.00079 0.00710 0.00657 -0.00457 145 3PZ -0.00016 -0.00126 0.01049 0.02145 0.00437 146 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 147 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 148 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 149 4XY 0.00000 -0.00007 0.00081 0.00075 0.00022 150 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 151 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00012 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 155 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 157 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 158 3PX 0.00044 0.00000 0.00000 -0.00016 -0.00001 159 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 160 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 161 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 168 2S -0.00027 0.00000 0.00000 0.00001 0.00000 169 20 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 170 2S 0.00647 0.00000 0.00002 0.00008 -0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 174 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 176 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 177 3PX -0.00021 0.00005 -0.00086 -0.00006 -0.00002 178 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 179 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 187 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00002 0.00011 0.00000 86 87 88 89 90 86 2PZ 0.37249 87 3S 0.00000 0.29978 88 3PX 0.00000 0.00000 0.12471 89 3PY 0.00000 0.00000 0.00000 0.05430 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08174 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05108 0.00330 0.01137 0.02349 98 2S 0.03191 0.03019 -0.00079 0.00772 0.02377 99 11 H 1S 0.00000 -0.00046 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00292 -0.00301 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 104 2S -0.00003 0.00200 0.00009 0.00147 0.00034 105 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 106 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 107 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 108 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 109 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 110 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00303 111 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 112 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 113 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 114 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 115 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 117 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 119 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 120 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 121 2PY -0.00024 0.00049 -0.00179 -0.00087 -0.00083 122 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 123 3S -0.00004 0.00114 -0.00717 -0.00271 0.00295 124 3PX -0.00346 -0.00871 0.00156 0.00029 -0.00414 125 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 126 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 127 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 128 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 129 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 130 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 131 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 132 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 133 15 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 134 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 135 16 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 136 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 137 17 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 138 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 139 2PX 0.01937 0.00349 0.00052 0.00069 0.00347 140 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 141 2PZ 0.00308 0.00684 0.00776 0.00155 -0.00120 142 3S 0.00958 -0.06297 -0.01156 0.00244 -0.01076 143 3PX 0.01956 0.00096 -0.00193 -0.00011 0.00197 144 3PY 0.00651 0.00839 -0.00310 0.01105 0.00114 145 3PZ -0.00174 0.01609 0.00886 0.00298 -0.00697 146 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 147 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 148 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 149 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 150 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 151 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 152 18 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 153 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 154 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 155 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 156 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 157 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 158 3PX 0.00000 -0.00023 -0.00060 -0.00019 -0.00001 159 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 160 3PZ -0.00005 0.00008 0.00015 -0.00002 -0.00026 161 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 162 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00004 0.00030 0.00001 0.00002 169 20 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 170 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 171 21 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 172 2S 0.00000 -0.00039 -0.00054 -0.00002 -0.00004 173 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 174 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 175 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 176 3S -0.00003 -0.00287 -0.00326 -0.00007 -0.00021 177 3PX -0.00005 -0.00332 0.00013 -0.00011 -0.00021 178 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 179 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00062 180 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 181 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00008 187 2S 0.00016 -0.00209 -0.00172 -0.00058 0.00049 188 23 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 189 2S 0.00001 0.00046 0.00124 0.00011 0.00012 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 108 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 109 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 110 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 111 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 120 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 121 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 122 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 123 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 124 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 125 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 126 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 127 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 131 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00023 0.00000 0.00009 0.00002 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 137 17 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 138 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 139 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 140 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 141 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 142 3S 0.00124 -0.00005 0.00061 0.00101 0.00119 143 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 144 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 145 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 146 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 147 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 148 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 149 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 150 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 151 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 158 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 0.00001 0.00000 0.00001 177 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 0.00000 0.00002 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21513 98 2S 0.00064 0.10466 0.14254 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 109 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 110 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 111 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00000 0.00019 0.00000 0.00000 120 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 123 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 124 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 125 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 126 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 134 2S -0.00001 0.00002 0.00068 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 137 17 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 138 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 139 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 140 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 141 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 142 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00037 143 3PX 0.00057 0.00014 0.00253 -0.00001 0.00001 144 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 145 3PZ 0.00000 -0.00334 -0.01532 0.00000 0.00003 146 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 147 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 148 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 149 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00000 0.00006 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 156 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 157 3S 0.00000 0.00002 0.00065 0.00008 0.00133 158 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 159 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 160 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 169 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 170 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 172 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00246 173 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00266 174 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 175 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 176 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 177 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00636 178 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00514 179 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 180 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 181 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 182 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 184 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 186 22 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 187 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 189 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16313 103 13 O 1S 0.00000 0.00000 2.07561 104 2S 0.00000 0.00004 -0.04155 0.50274 105 2PX 0.00000 0.00000 0.00000 0.00000 0.61896 106 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00036 -0.04120 0.45387 0.00000 109 3PX -0.00001 0.00001 0.00000 0.00000 0.18663 110 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 112 4XX 0.00000 -0.00001 -0.00054 -0.00044 0.00000 113 4YY 0.00000 0.00000 -0.00042 -0.00460 0.00000 114 4ZZ 0.00000 0.00000 -0.00043 -0.00427 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00009 119 2S 0.00000 0.00000 -0.00002 0.00026 0.00486 120 2PX 0.00000 0.00000 -0.00021 0.00431 0.00280 121 2PY 0.00000 0.00000 -0.00043 0.00845 0.01806 122 2PZ 0.00000 0.00000 -0.00003 0.00060 0.00095 123 3S 0.00000 -0.00001 0.00108 -0.01635 0.00313 124 3PX 0.00000 -0.00002 0.00011 -0.00140 -0.00042 125 3PY 0.00000 -0.00003 -0.00016 0.00080 0.00862 126 3PZ 0.00000 0.00000 0.00004 -0.00043 0.00130 127 4XX 0.00000 0.00000 0.00001 -0.00014 -0.00045 128 4YY 0.00000 0.00000 -0.00008 0.00203 0.00292 129 4ZZ 0.00000 0.00000 0.00000 -0.00023 -0.00012 130 4XY 0.00000 0.00000 -0.00009 0.00192 0.00030 131 4XZ 0.00000 0.00000 0.00000 0.00007 0.00014 132 4YZ 0.00000 0.00000 -0.00001 0.00021 0.00066 133 15 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00022 134 2S 0.00000 0.00000 0.00001 -0.00042 -0.00592 135 16 H 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 136 2S 0.00000 0.00000 0.00008 -0.00109 0.00071 137 17 O 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 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 0.00034 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00018 144 3PY 0.00000 0.00000 0.00003 -0.00069 0.00000 145 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 153 2S -0.00012 -0.00247 0.00000 0.00000 0.00000 154 2PX -0.00015 -0.00265 0.00000 0.00000 0.00000 155 2PY -0.00028 -0.00440 0.00000 0.00000 0.00000 156 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 157 3S -0.00433 -0.01674 0.00000 0.00000 0.00000 158 3PX -0.00192 -0.00634 0.00000 0.00000 -0.00001 159 3PY -0.00115 -0.00516 0.00000 0.00000 0.00000 160 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 162 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 164 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 166 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 168 2S -0.00016 -0.00027 0.00000 0.00000 0.00000 169 20 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 170 2S -0.00039 -0.00053 0.00000 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00006 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 176 3S 0.00008 0.00133 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 178 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.66754 107 2PZ 0.00000 0.74385 108 3S 0.00000 0.00000 0.76058 109 3PX 0.00000 0.00000 0.00000 0.23558 110 3PY 0.21363 0.00000 0.00000 0.00000 0.27450 111 3PZ 0.00000 0.24765 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00047 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.01247 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00754 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00022 -0.00001 0.00079 -0.00067 -0.00307 119 2S 0.01279 0.00045 -0.01391 0.00715 0.03008 120 2PX 0.01956 0.00092 0.00530 -0.00185 0.02629 121 2PY 0.02362 0.00241 0.00751 0.01886 0.01946 122 2PZ 0.00265 -0.00034 0.00095 0.00035 0.00331 123 3S 0.01024 0.00013 -0.06102 0.00327 0.02318 124 3PX 0.00691 0.00126 -0.00427 -0.00003 0.01058 125 3PY 0.00068 0.00081 -0.00379 0.01216 -0.00008 126 3PZ 0.00105 0.00482 -0.00150 0.00207 0.00148 127 4XX 0.00103 0.00029 -0.00103 -0.00174 0.00219 128 4YY -0.00052 0.00023 0.00608 0.00420 -0.00090 129 4ZZ -0.00029 0.00016 -0.00190 -0.00015 -0.00117 130 4XY 0.00429 0.00063 0.00162 0.00001 0.00175 131 4XZ 0.00043 0.00060 -0.00005 -0.00003 0.00027 132 4YZ 0.00050 0.00100 0.00003 0.00046 0.00018 133 15 H 1S -0.00003 -0.00004 -0.00132 -0.00549 -0.00051 134 2S -0.00110 -0.00125 0.00072 -0.02471 -0.00359 135 16 H 1S -0.00004 -0.00019 -0.00220 0.00067 -0.00044 136 2S -0.00113 -0.00457 -0.00661 0.00502 -0.00346 137 17 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00003 138 2S -0.00001 0.00000 0.00034 0.00000 -0.00069 139 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 140 2PY -0.00010 0.00000 -0.00120 0.00000 -0.00639 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00120 0.00000 0.00560 0.00000 -0.00581 143 3PX 0.00000 0.00000 0.00000 0.00196 0.00000 144 3PY -0.00639 0.00000 -0.00580 0.00000 -0.02512 145 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00010 147 4YY 0.00002 0.00000 -0.00029 0.00000 0.00006 148 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00003 0.00014 -0.00002 158 3PX 0.00000 0.00000 0.00013 0.00000 -0.00002 159 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00005 0.00014 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00001 0.00007 0.00001 177 3PX 0.00000 0.00000 0.00000 0.00002 0.00002 178 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.33557 112 4XX 0.00000 0.00074 113 4YY 0.00000 -0.00009 0.00293 114 4ZZ 0.00000 0.00001 -0.00010 0.00115 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00154 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00002 -0.00001 -0.00016 0.00000 -0.00013 119 2S -0.00002 0.00015 0.00282 -0.00022 0.00151 120 2PX 0.00031 -0.00040 0.00333 -0.00025 0.00008 121 2PY 0.00197 -0.00013 0.00188 -0.00030 0.00119 122 2PZ -0.00370 0.00004 0.00040 0.00005 0.00023 123 3S -0.00068 0.00066 0.00293 -0.00014 0.00051 124 3PX 0.00206 -0.00054 0.00137 -0.00020 0.00003 125 3PY 0.00064 0.00009 0.00025 -0.00002 0.00008 126 3PZ 0.01138 -0.00001 0.00022 -0.00005 0.00007 127 4XX 0.00082 0.00001 0.00016 -0.00004 -0.00006 128 4YY 0.00017 -0.00014 -0.00006 -0.00004 0.00019 129 4ZZ -0.00027 0.00002 -0.00006 0.00004 -0.00002 130 4XY 0.00038 0.00000 0.00028 -0.00007 0.00001 131 4XZ 0.00127 -0.00001 0.00007 -0.00001 0.00000 132 4YZ 0.00210 -0.00002 0.00003 -0.00001 0.00005 133 15 H 1S -0.00094 0.00008 0.00000 -0.00001 0.00002 134 2S -0.00542 0.00050 -0.00032 -0.00031 -0.00016 135 16 H 1S -0.00420 0.00001 0.00000 0.00005 0.00001 136 2S -0.01727 -0.00005 -0.00021 0.00068 0.00002 137 17 O 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 0.00002 0.00000 0.00000 141 2PZ -0.00009 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00029 0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 144 3PY 0.00000 -0.00010 0.00006 -0.00002 0.00000 145 3PZ -0.00046 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00003 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 -0.00004 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00003 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00006 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00055 117 4YZ 0.00000 0.00156 118 14 C 1S 0.00000 -0.00001 2.04988 119 2S 0.00003 0.00013 -0.01438 0.34507 120 2PX -0.00002 0.00010 0.00000 0.00000 0.38993 121 2PY -0.00003 -0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00046 0.00064 0.00000 0.00000 0.00000 123 3S -0.00001 0.00005 -0.02752 0.21127 0.00000 124 3PX 0.00001 0.00004 0.00000 0.00000 0.07401 125 3PY -0.00003 0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00021 0.00047 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00134 -0.00129 0.00000 128 4YY -0.00003 0.00002 -0.00104 -0.00714 0.00000 129 4ZZ -0.00001 0.00001 -0.00144 0.00069 0.00000 130 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00006 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00011 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00000 -0.00180 0.03145 0.06351 134 2S 0.00003 -0.00002 -0.00075 0.01103 0.03864 135 16 H 1S 0.00006 0.00003 -0.00195 0.03454 0.00449 136 2S 0.00016 -0.00006 -0.00120 0.01835 0.00136 137 17 O 1S 0.00000 0.00000 0.00000 -0.00002 -0.00021 138 2S 0.00000 0.00000 -0.00001 0.00026 0.00430 139 2PX 0.00000 0.00000 -0.00009 0.00485 0.00279 140 2PY 0.00000 0.00000 -0.00022 0.01277 0.01954 141 2PZ 0.00000 0.00000 -0.00001 0.00044 0.00092 142 3S 0.00000 0.00000 0.00079 -0.01390 0.00529 143 3PX 0.00000 0.00000 -0.00067 0.00713 -0.00185 144 3PY 0.00000 0.00000 -0.00307 0.03007 0.02628 145 3PZ 0.00000 -0.00004 -0.00002 -0.00002 0.00031 146 4XX 0.00000 0.00000 -0.00001 0.00015 -0.00040 147 4YY 0.00000 0.00000 -0.00016 0.00282 0.00333 148 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00025 149 4XY 0.00000 0.00000 -0.00013 0.00151 0.00008 150 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00002 151 4YZ 0.00000 0.00000 -0.00001 0.00013 0.00010 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.29478 122 2PZ 0.00000 0.46071 123 3S 0.00000 0.00000 0.23162 124 3PX 0.00000 0.00000 0.00000 0.05548 125 3PY 0.04064 0.00000 0.00000 0.00000 0.02776 126 3PZ 0.00000 0.09175 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00789 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00298 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.03564 0.04236 0.02815 0.00000 134 2S 0.00000 0.02489 0.02201 0.01758 0.00000 135 16 H 1S 0.00000 0.09812 0.03952 0.00463 0.00000 136 2S 0.00000 0.05860 0.02207 0.00351 0.00000 137 17 O 1S -0.00042 -0.00003 0.00108 0.00011 -0.00016 138 2S 0.00844 0.00060 -0.01634 -0.00140 0.00080 139 2PX 0.01804 0.00094 0.00313 -0.00042 0.00862 140 2PY 0.02364 0.00265 0.01024 0.00692 0.00069 141 2PZ 0.00241 -0.00034 0.00013 0.00126 0.00081 142 3S 0.00750 0.00095 -0.06101 -0.00428 -0.00380 143 3PX 0.01885 0.00035 0.00328 -0.00003 0.01216 144 3PY 0.01951 0.00330 0.02319 0.01059 -0.00008 145 3PZ 0.00196 -0.00369 -0.00068 0.00206 0.00064 146 4XX -0.00014 0.00004 0.00066 -0.00054 0.00009 147 4YY 0.00189 0.00040 0.00293 0.00137 0.00025 148 4ZZ -0.00030 0.00005 -0.00014 -0.00020 -0.00002 149 4XY 0.00119 0.00022 0.00051 0.00003 0.00008 150 4XZ -0.00003 0.00046 -0.00001 0.00001 -0.00003 151 4YZ -0.00003 0.00064 0.00005 0.00004 0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00001 0.00002 0.00000 158 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 0.00002 0.00000 177 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.06559 127 4XX 0.00000 0.00243 128 4YY 0.00000 -0.00038 0.00355 129 4ZZ 0.00000 -0.00021 -0.00054 0.00259 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00351 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.01371 0.00400 -0.00149 -0.00044 0.00000 134 2S 0.00988 0.00634 -0.00354 -0.00223 0.00000 135 16 H 1S 0.04427 -0.00138 -0.00137 0.00799 0.00000 136 2S 0.03579 -0.00404 -0.00220 0.00715 0.00000 137 17 O 1S 0.00004 0.00001 -0.00008 0.00000 -0.00009 138 2S -0.00043 -0.00014 0.00203 -0.00023 0.00192 139 2PX 0.00130 -0.00045 0.00292 -0.00012 0.00030 140 2PY 0.00105 0.00103 -0.00052 -0.00029 0.00429 141 2PZ 0.00482 0.00029 0.00023 0.00016 0.00062 142 3S -0.00150 -0.00103 0.00608 -0.00190 0.00162 143 3PX 0.00206 -0.00174 0.00420 -0.00015 0.00001 144 3PY 0.00148 0.00219 -0.00089 -0.00117 0.00175 145 3PZ 0.01139 0.00082 0.00017 -0.00027 0.00038 146 4XX -0.00001 0.00001 -0.00014 0.00002 0.00000 147 4YY 0.00022 0.00016 -0.00006 -0.00006 0.00028 148 4ZZ -0.00005 -0.00004 -0.00004 0.00004 -0.00007 149 4XY 0.00007 -0.00006 0.00019 -0.00002 0.00001 150 4XZ 0.00021 0.00000 -0.00003 -0.00001 0.00001 151 4YZ 0.00047 0.00000 0.00002 0.00001 0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00234 132 4YZ 0.00000 0.00183 133 15 H 1S 0.00466 0.00000 0.22403 134 2S 0.00131 0.00000 0.12518 0.21155 135 16 H 1S 0.00138 0.00000 -0.00071 -0.01252 0.22384 136 2S 0.00041 0.00000 -0.01130 -0.04313 0.11188 137 17 O 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 138 2S 0.00007 0.00021 -0.00004 -0.00042 -0.00006 139 2PX 0.00014 0.00065 -0.00022 -0.00591 0.00000 140 2PY 0.00043 0.00050 -0.00003 -0.00110 -0.00004 141 2PZ 0.00060 0.00100 -0.00004 -0.00125 -0.00019 142 3S -0.00005 0.00003 -0.00132 0.00071 -0.00220 143 3PX -0.00003 0.00046 -0.00548 -0.02468 0.00067 144 3PY 0.00027 0.00018 -0.00051 -0.00360 -0.00045 145 3PZ 0.00127 0.00210 -0.00094 -0.00542 -0.00420 146 4XX -0.00001 -0.00002 0.00008 0.00050 0.00001 147 4YY 0.00007 0.00003 0.00000 -0.00032 0.00000 148 4ZZ -0.00001 -0.00001 -0.00001 -0.00031 0.00005 149 4XY 0.00000 0.00005 0.00002 -0.00016 0.00001 150 4XZ -0.00001 0.00000 0.00001 0.00003 0.00006 151 4YZ 0.00006 0.00011 0.00000 -0.00002 0.00003 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.15549 137 17 O 1S 0.00008 2.07561 138 2S -0.00109 -0.04155 0.50274 139 2PX 0.00071 0.00000 0.00000 0.61891 140 2PY -0.00113 0.00000 0.00000 0.00000 0.66743 141 2PZ -0.00457 0.00000 0.00000 0.00000 0.00000 142 3S -0.00660 -0.04121 0.45394 0.00000 0.00000 143 3PX 0.00501 0.00000 0.00000 0.18662 0.00000 144 3PY -0.00347 0.00000 0.00000 0.00000 0.21360 145 3PZ -0.01727 0.00000 0.00000 0.00000 0.00000 146 4XX -0.00005 -0.00054 -0.00044 0.00000 0.00000 147 4YY -0.00021 -0.00042 -0.00460 0.00000 0.00000 148 4ZZ 0.00068 -0.00043 -0.00427 0.00000 0.00000 149 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00006 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2PZ 0.74393 142 3S 0.00000 0.76076 143 3PX 0.00000 0.00000 0.23556 144 3PY 0.00000 0.00000 0.00000 0.27448 145 3PZ 0.24770 0.00000 0.00000 0.00000 0.33568 146 4XX 0.00000 -0.00047 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.01246 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00755 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00001 0.00007 0.00001 -0.00001 158 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 159 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 160 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00014 -0.00002 -0.00003 177 3PX 0.00000 0.00013 0.00000 -0.00002 -0.00001 178 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00006 0.00000 0.00005 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00005 0.00014 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 146 147 148 149 150 146 4XX 0.00074 147 4YY -0.00009 0.00293 148 4ZZ 0.00001 -0.00010 0.00115 149 4XY 0.00000 0.00000 0.00000 0.00154 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00055 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00156 152 18 C 1S 0.00000 2.05093 153 2S 0.00000 -0.01173 0.30675 154 2PX 0.00000 0.00000 0.00000 0.39947 155 2PY 0.00000 0.00000 0.00000 0.00000 0.38111 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03468 0.23023 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.10533 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.09958 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00136 -0.00117 0.00000 0.00000 162 4YY 0.00000 -0.00123 -0.00374 0.00000 0.00000 163 4ZZ 0.00000 -0.00136 -0.00110 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00167 0.02754 0.08146 0.00963 168 2S 0.00000 -0.00062 0.01033 0.05297 0.00575 169 20 H 1S 0.00000 -0.00165 0.02726 0.00379 0.01174 170 2S 0.00000 -0.00051 0.00973 0.00278 0.00733 171 21 C 1S 0.00000 0.00000 -0.00013 0.00000 -0.00105 172 2S 0.00000 -0.00013 0.00357 0.00000 0.02295 173 2PX 0.00000 0.00000 0.00000 0.00014 0.00000 174 2PY 0.00000 -0.00105 0.02296 0.00000 0.07743 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00033 0.00284 0.00000 0.02725 177 3PX 0.00000 0.00000 0.00000 -0.00173 0.00000 178 3PY 0.00000 -0.00140 0.02012 0.00000 0.03429 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 -0.00023 0.00000 -0.00059 181 4YY 0.00000 -0.00011 0.00253 0.00000 0.00253 182 4ZZ 0.00000 0.00000 -0.00022 0.00000 -0.00062 183 4XY 0.00000 0.00000 0.00000 0.00109 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00011 -0.00001 -0.00033 187 2S 0.00000 0.00010 -0.00182 -0.00019 -0.00489 188 23 H 1S 0.00000 0.00000 -0.00013 -0.00014 -0.00033 189 2S 0.00000 0.00014 -0.00231 -0.00158 -0.00474 156 157 158 159 160 156 2PZ 0.40014 157 3S 0.00000 0.31659 158 3PX 0.00000 0.00000 0.08893 159 3PY 0.00000 0.00000 0.00000 0.08740 160 3PZ 0.10201 0.00000 0.00000 0.00000 0.08364 161 4XX 0.00000 0.00039 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00591 0.03249 0.05359 0.00702 0.00300 168 2S 0.00398 0.00685 0.05342 0.00609 0.00311 169 20 H 1S 0.08209 0.02945 0.00217 0.00754 0.05196 170 2S 0.05514 -0.00243 0.00261 0.00715 0.05290 171 21 C 1S 0.00000 0.00033 0.00000 -0.00140 0.00000 172 2S 0.00000 0.00284 0.00000 0.02011 0.00000 173 2PX 0.00000 0.00000 -0.00174 0.00000 0.00000 174 2PY 0.00000 0.02726 0.00000 0.03429 0.00000 175 2PZ 0.00027 0.00000 0.00000 0.00000 -0.00119 176 3S 0.00000 -0.01130 0.00000 0.01587 0.00000 177 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 178 3PY 0.00000 0.01589 0.00000 0.01485 0.00000 179 3PZ -0.00119 0.00000 0.00000 0.00000 -0.00302 180 4XX 0.00000 -0.00138 0.00000 -0.00137 0.00000 181 4YY 0.00000 0.00379 0.00000 0.00190 0.00000 182 4ZZ 0.00000 -0.00065 0.00000 -0.00137 0.00000 183 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00109 0.00000 0.00000 0.00000 0.00071 186 22 H 1S -0.00012 -0.00129 -0.00003 -0.00262 -0.00133 187 2S -0.00166 -0.00250 -0.00029 -0.00792 -0.00416 188 23 H 1S -0.00001 -0.00222 -0.00148 -0.00193 -0.00002 189 2S -0.00024 -0.00949 -0.00415 -0.00662 -0.00039 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00013 0.00123 163 4ZZ -0.00022 -0.00010 0.00156 164 4XY 0.00000 0.00000 0.00000 0.00089 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00518 -0.00087 -0.00094 0.00173 0.00077 168 2S 0.00547 -0.00158 -0.00262 0.00038 0.00015 169 20 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00046 170 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00253 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 188 23 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 189 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00010 0.21519 168 2S 0.00003 0.11332 0.15965 169 20 H 1S 0.00198 -0.00052 -0.00805 0.21677 170 2S 0.00043 -0.00875 -0.02614 0.11804 0.17242 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00010 172 2S 0.00000 -0.00013 -0.00231 -0.00011 -0.00181 173 2PX 0.00000 -0.00014 -0.00158 -0.00001 -0.00019 174 2PY 0.00000 -0.00033 -0.00474 -0.00033 -0.00488 175 2PZ 0.00109 -0.00001 -0.00023 -0.00012 -0.00167 176 3S 0.00000 -0.00222 -0.00950 -0.00129 -0.00248 177 3PX 0.00000 -0.00148 -0.00415 -0.00003 -0.00029 178 3PY 0.00000 -0.00193 -0.00662 -0.00261 -0.00790 179 3PZ 0.00071 -0.00002 -0.00038 -0.00134 -0.00419 180 4XX 0.00000 -0.00001 -0.00008 0.00000 0.00024 181 4YY 0.00000 0.00003 -0.00005 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00021 0.00000 -0.00007 183 4XY 0.00000 0.00006 0.00029 0.00000 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00000 0.00003 0.00006 0.00030 186 22 H 1S 0.00006 0.00000 0.00037 -0.00004 -0.00166 187 2S 0.00030 0.00043 0.00391 -0.00166 -0.00812 188 23 H 1S 0.00001 -0.00005 -0.00190 0.00000 0.00043 189 2S 0.00003 -0.00190 -0.00682 0.00037 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39945 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 176 3S -0.03468 0.23023 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00165 0.02726 0.00376 0.01183 0.08203 187 2S -0.00051 0.00973 0.00276 0.00739 0.05510 188 23 H 1S -0.00167 0.02754 0.08140 0.00962 0.00598 189 2S -0.00062 0.01033 0.05293 0.00575 0.00403 176 177 178 179 180 176 3S 0.31664 177 3PX 0.00000 0.08895 178 3PY 0.00000 0.00000 0.08741 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02946 0.00215 0.00759 0.05192 -0.00099 187 2S -0.00241 0.00259 0.00720 0.05286 -0.00306 188 23 H 1S 0.03249 0.05356 0.00702 0.00304 0.00517 189 2S 0.00683 0.05339 0.00608 0.00315 0.00546 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00080 0.00519 0.00006 0.00045 0.00199 187 2S -0.00121 0.00568 0.00002 0.00008 0.00044 188 23 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 189 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17239 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02612 0.11331 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49774 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21531 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60221 19 2PY 0.72572 20 2PZ 0.69724 21 3S 0.58674 22 3PX 0.33983 23 3PY 0.24537 24 3PZ 0.24613 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00694 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60231 34 2PY 0.72575 35 2PZ 0.69711 36 3S 0.58682 37 3PX 0.33958 38 3PY 0.24548 39 3PZ 0.24622 40 4XX -0.01605 41 4YY 0.01165 42 4ZZ -0.00555 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60699 49 2PY 0.74878 50 2PZ 0.72127 51 3S 0.49777 52 3PX 0.40282 53 3PY 0.20001 54 3PZ 0.21534 55 4XX -0.01974 56 4YY 0.00165 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01199 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64393 70 3S 0.48902 71 3PX 0.27375 72 3PY 0.17605 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60644 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48910 88 3PX 0.27368 89 3PY 0.17609 90 3PZ 0.24782 91 4XX -0.00673 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34210 101 12 H 1S 0.53316 102 2S 0.34213 103 13 O 1S 1.99235 104 2S 0.89848 105 2PX 0.90467 106 2PY 0.96631 107 2PZ 1.04398 108 3S 1.01123 109 3PX 0.48632 110 3PY 0.56109 111 3PZ 0.60059 112 4XX 0.00299 113 4YY -0.00142 114 4ZZ -0.00755 115 4XY 0.00877 116 4XZ 0.00462 117 4YZ 0.00584 118 14 C 1S 1.99194 119 2S 0.71161 120 2PX 0.67634 121 2PY 0.53364 122 2PZ 0.77480 123 3S 0.44897 124 3PX 0.18881 125 3PY 0.10122 126 3PZ 0.28843 127 4XX 0.00762 128 4YY 0.00402 129 4ZZ 0.01051 130 4XY 0.02513 131 4XZ 0.01632 132 4YZ 0.01271 133 15 H 1S 0.54065 134 2S 0.33333 135 16 H 1S 0.54105 136 2S 0.30638 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90459 140 2PY 0.96616 141 2PZ 1.04407 142 3S 1.01137 143 3PX 0.48634 144 3PY 0.56110 145 3PZ 0.60072 146 4XX 0.00298 147 4YY -0.00141 148 4ZZ -0.00757 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00583 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70888 155 2PY 0.68424 156 2PZ 0.71023 157 3S 0.58577 158 3PX 0.31165 159 3PY 0.27239 160 3PZ 0.30476 161 4XX 0.00443 162 4YY -0.00230 163 4ZZ 0.00463 164 4XY 0.00714 165 4XZ 0.00535 166 4YZ 0.00751 167 19 H 1S 0.52925 168 2S 0.32173 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70885 174 2PY 0.68425 175 2PZ 0.71025 176 3S 0.58576 177 3PX 0.31159 178 3PY 0.27246 179 3PZ 0.30473 180 4XX 0.00441 181 4YY -0.00230 182 4ZZ 0.00461 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863617 0.567622 -0.040452 0.513834 0.366952 -0.050067 2 C 0.567622 4.996658 -0.023077 -0.040455 -0.049077 0.005862 3 C -0.040452 -0.023077 4.996830 0.567504 0.005863 -0.049076 4 C 0.513834 -0.040455 0.567504 4.863879 -0.050075 0.366957 5 H 0.366952 -0.049077 0.005863 -0.050075 0.612044 -0.007056 6 H -0.050067 0.005862 -0.049076 0.366957 -0.007056 0.612029 7 C -0.014251 0.108644 -0.005101 -0.027159 0.000048 0.000247 8 H -0.000245 -0.025370 0.001567 0.001156 -0.000105 0.000012 9 C -0.027117 -0.005095 0.108718 -0.014300 0.000247 0.000046 10 H 0.001154 0.001566 -0.025401 -0.000238 0.000012 -0.000105 11 H 0.007060 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361725 0.000197 0.007058 -0.007912 -0.000146 13 O 0.001626 -0.020421 -0.000066 0.002502 0.000453 -0.000013 14 C 0.002090 0.001061 0.001063 0.002096 0.000109 0.000109 15 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 16 H -0.000027 0.000223 0.000224 -0.000027 0.000087 0.000088 17 O 0.002486 -0.000061 -0.020467 0.001623 -0.000013 0.000456 18 C -0.024798 0.371274 -0.035082 -0.030127 0.005622 -0.000116 19 H -0.005798 -0.034290 0.002211 0.001824 -0.000064 -0.000002 20 H 0.003486 -0.037717 0.001624 0.000900 -0.000185 0.000016 21 C -0.030109 -0.035101 0.371203 -0.024794 -0.000116 0.005621 22 H 0.000898 0.001633 -0.037703 0.003493 0.000016 -0.000185 23 H 0.001831 0.002200 -0.034288 -0.005813 -0.000002 -0.000064 7 8 9 10 11 12 1 C -0.014251 -0.000245 -0.027117 0.001154 0.007060 -0.038390 2 C 0.108644 -0.025370 -0.005095 0.001566 0.000197 0.361725 3 C -0.005101 0.001567 0.108718 -0.025401 0.361730 0.000197 4 C -0.027159 0.001156 -0.014300 -0.000238 -0.038392 0.007058 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925756 0.363421 0.511391 -0.045548 0.000946 -0.008917 8 H 0.363421 0.566910 -0.045552 -0.000242 -0.000045 0.000009 9 C 0.511391 -0.045552 4.925849 0.363404 -0.008935 0.000943 10 H -0.045548 -0.000242 0.363404 0.566984 0.000005 -0.000045 11 H 0.000946 -0.000045 -0.008935 0.000005 0.610147 -0.000003 12 H -0.008917 0.000009 0.000943 -0.000045 -0.000003 0.610170 13 O 0.232677 -0.034864 -0.040901 0.002096 -0.000014 0.000693 14 C -0.062521 0.005512 -0.062507 0.005511 -0.000074 -0.000073 15 H 0.005050 0.000721 0.005056 0.000721 0.000000 0.000000 16 H 0.005090 -0.000316 0.005081 -0.000316 0.000003 0.000003 17 O -0.040890 0.002094 0.232636 -0.034868 0.000696 -0.000014 18 C -0.016298 -0.002072 -0.008672 0.000175 0.005215 -0.053197 19 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000544 20 H -0.005294 0.007916 0.000464 -0.000512 -0.000165 -0.001208 21 C -0.008682 0.000179 -0.016364 -0.002060 -0.053186 0.005215 22 H 0.000464 -0.000509 -0.005284 0.007909 -0.001215 -0.000165 23 H 0.000388 0.000014 0.002108 -0.000275 -0.000541 -0.000109 13 14 15 16 17 18 1 C 0.001626 0.002090 0.000173 -0.000027 0.002486 -0.024798 2 C -0.020421 0.001061 -0.000104 0.000223 -0.000061 0.371274 3 C -0.000066 0.001063 -0.000104 0.000224 -0.020467 -0.035082 4 C 0.002502 0.002096 0.000173 -0.000027 0.001623 -0.030127 5 H 0.000453 0.000109 0.000002 0.000087 -0.000013 0.005622 6 H -0.000013 0.000109 0.000002 0.000088 0.000456 -0.000116 7 C 0.232677 -0.062521 0.005050 0.005090 -0.040890 -0.016298 8 H -0.034864 0.005512 0.000721 -0.000316 0.002094 -0.002072 9 C -0.040901 -0.062507 0.005056 0.005081 0.232636 -0.008672 10 H 0.002096 0.005511 0.000721 -0.000316 -0.034868 0.000175 11 H -0.000014 -0.000074 0.000000 0.000003 0.000696 0.005215 12 H 0.000693 -0.000073 0.000000 0.000003 -0.000014 -0.053197 13 O 8.198714 0.265713 -0.050479 -0.034087 -0.046011 0.000365 14 C 0.265713 4.653391 0.344926 0.370048 0.265628 0.000003 15 H -0.050479 0.344926 0.685942 -0.067654 -0.050451 0.000003 16 H -0.034087 0.370048 -0.067654 0.603100 -0.034087 -0.000003 17 O -0.046011 0.265628 -0.050451 -0.034087 8.198999 0.000171 18 C 0.000365 0.000003 0.000003 -0.000003 0.000171 5.075056 19 H -0.000024 0.000000 0.000000 0.000000 -0.000001 0.368644 20 H 0.000142 -0.000011 0.000001 -0.000001 -0.000004 0.356900 21 C 0.000172 0.000003 0.000003 -0.000003 0.000369 0.329146 22 H -0.000004 -0.000011 0.000001 -0.000001 0.000142 -0.028748 23 H -0.000001 0.000000 0.000000 0.000000 -0.000024 -0.035150 19 20 21 22 23 1 C -0.005798 0.003486 -0.030109 0.000898 0.001831 2 C -0.034290 -0.037717 -0.035101 0.001633 0.002200 3 C 0.002211 0.001624 0.371203 -0.037703 -0.034288 4 C 0.001824 0.000900 -0.024794 0.003493 -0.005813 5 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 6 H -0.000002 0.000016 0.005621 -0.000185 -0.000064 7 C 0.002105 -0.005294 -0.008682 0.000464 0.000388 8 H -0.000275 0.007916 0.000179 -0.000509 0.000014 9 C 0.000389 0.000464 -0.016364 -0.005284 0.002108 10 H 0.000014 -0.000512 -0.002060 0.007909 -0.000275 11 H -0.000109 -0.000165 -0.053186 -0.001215 -0.000541 12 H -0.000544 -0.001208 0.005215 -0.000165 -0.000109 13 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 14 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 15 H 0.000000 0.000001 0.000003 0.000001 0.000000 16 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 17 O -0.000001 -0.000004 0.000369 0.000142 -0.000024 18 C 0.368644 0.356900 0.329146 -0.028748 -0.035150 19 H 0.601482 -0.043459 -0.035154 0.004708 -0.010678 20 H -0.043459 0.625276 -0.028738 -0.011486 0.004714 21 C -0.035154 -0.028738 5.075117 0.356919 0.368637 22 H 0.004708 -0.011486 0.356919 0.625222 -0.043443 23 H -0.010678 0.004714 0.368637 -0.043443 0.601463 Mulliken charges: 1 1 C -0.101577 2 C -0.147898 3 C -0.147916 4 C -0.101621 5 H 0.123296 6 H 0.123297 7 C 0.078435 8 H 0.160085 9 C 0.078397 10 H 0.160057 11 H 0.124737 12 H 0.124709 13 O -0.478270 14 C 0.207931 15 H 0.126021 16 H 0.152574 17 O -0.478410 18 C -0.278312 19 H 0.149022 20 H 0.127341 21 C -0.278278 22 H 0.127348 23 H 0.149033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023189 3 C -0.023179 4 C 0.021676 7 C 0.238520 9 C 0.238454 13 O -0.478270 14 C 0.486526 17 O -0.478410 18 C -0.001950 21 C -0.001897 APT charges: 1 1 C -0.067887 2 C 0.096294 3 C 0.096441 4 C -0.068228 5 H 0.007980 6 H 0.007990 7 C 0.311608 8 H 0.010273 9 C 0.311524 10 H 0.010291 11 H -0.023326 12 H -0.023372 13 O -0.647248 14 C 0.812940 15 H -0.128393 16 H -0.052760 17 O -0.647040 18 C 0.094284 19 H -0.051911 20 H -0.045918 21 C 0.094289 22 H -0.045911 23 H -0.051922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059906 2 C 0.072922 3 C 0.073115 4 C -0.060238 7 C 0.321882 9 C 0.321815 13 O -0.647248 14 C 0.631786 17 O -0.647040 18 C -0.003544 21 C -0.003543 Electronic spatial extent (au): = 1485.1574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0007 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1438 XY= 0.0027 XZ= 2.8247 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3015 ZZ= 1.8579 XY= 0.0027 XZ= 2.8247 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= 0.0028 ZZZ= -0.9044 XYY= -4.0793 XXY= 0.0070 XXZ= 0.4499 XZZ= 11.0206 YZZ= 0.0042 YYZ= -2.8065 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8830 YYYY= -453.5200 ZZZZ= -374.8283 XXXY= 0.0272 XXXZ= 18.8572 YYYX= -0.0047 YYYZ= -0.0007 ZZZX= 10.3942 ZZZY= 0.0044 XXYY= -281.2181 XXZZ= -255.2270 YYZZ= -134.5017 XXYZ= -0.0073 YYXZ= 1.1873 ZZXY= 0.0007 N-N= 6.491465606588D+02 E-N=-2.463400820612D+03 KE= 4.958693260309D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168171 29.026293 2 O -19.168129 29.026325 3 O -10.286022 15.888299 4 O -10.237379 15.880865 5 O -10.236771 15.892190 6 O -10.185785 15.881681 7 O -10.185615 15.887771 8 O -10.184997 15.891272 9 O -10.184982 15.885138 10 O -10.169177 15.876566 11 O -10.168688 15.886136 12 O -1.102115 2.290477 13 O -1.006411 2.783784 14 O -0.830584 1.393777 15 O -0.761104 1.732929 16 O -0.735992 1.473511 17 O -0.729960 1.511907 18 O -0.641464 1.871433 19 O -0.607855 1.696926 20 O -0.606737 1.504981 21 O -0.585294 1.405901 22 O -0.528813 1.344184 23 O -0.500667 1.235620 24 O -0.494694 0.988555 25 O -0.470844 1.372454 26 O -0.453096 1.129893 27 O -0.451442 1.557973 28 O -0.439879 1.455767 29 O -0.408474 1.373776 30 O -0.397518 1.222879 31 O -0.388485 1.335328 32 O -0.379536 1.737893 33 O -0.362680 1.577021 34 O -0.351210 2.030846 35 O -0.345828 1.372164 36 O -0.328512 2.080193 37 O -0.322523 1.474422 38 O -0.317247 1.376125 39 O -0.274653 1.485639 40 O -0.196483 1.364459 41 O -0.190511 1.731309 42 V -0.004619 1.485940 43 V 0.015433 1.609508 44 V 0.081000 0.915244 45 V 0.109308 1.687704 46 V 0.112676 1.183792 47 V 0.119647 0.934075 48 V 0.130578 1.027780 49 V 0.133834 1.168601 50 V 0.145659 1.769706 51 V 0.154508 1.476231 52 V 0.169647 1.340503 53 V 0.171654 1.165841 54 V 0.175191 1.480896 55 V 0.180021 1.674030 56 V 0.197234 1.279964 57 V 0.202998 1.210206 58 V 0.212504 2.247365 59 V 0.242897 1.377395 60 V 0.243185 1.426332 61 V 0.247895 1.298376 62 V 0.305769 1.659865 63 V 0.317430 1.461568 64 V 0.328678 1.784323 65 V 0.375846 2.420539 66 V 0.435523 1.974834 67 V 0.470779 1.836033 68 V 0.482678 1.849544 69 V 0.487319 1.723873 70 V 0.505732 1.943426 71 V 0.530407 2.089583 72 V 0.534091 2.108402 73 V 0.546822 2.682774 74 V 0.570177 2.010639 75 V 0.573648 2.105119 76 V 0.582498 1.893572 77 V 0.582922 2.332523 78 V 0.605967 2.037480 79 V 0.626449 1.941502 80 V 0.646686 2.544772 81 V 0.651715 2.585727 82 V 0.680280 2.396453 83 V 0.691777 2.207509 84 V 0.725478 2.419999 85 V 0.738152 2.502944 86 V 0.747116 2.102221 87 V 0.763058 2.595391 88 V 0.804862 2.689963 89 V 0.813033 2.493389 90 V 0.824736 2.636147 91 V 0.835676 2.550301 92 V 0.847809 2.543868 93 V 0.849116 2.717393 94 V 0.859104 2.467609 95 V 0.866605 2.758929 96 V 0.882288 2.477106 97 V 0.888051 2.763384 98 V 0.891083 2.716574 99 V 0.897248 2.421019 100 V 0.904018 2.640443 101 V 0.919501 2.645863 102 V 0.950547 2.581724 103 V 0.962275 2.723139 104 V 0.973368 2.502742 105 V 0.985612 2.701667 106 V 1.011363 2.626962 107 V 1.053426 2.444136 108 V 1.076100 2.863476 109 V 1.120448 2.670171 110 V 1.129657 2.448881 111 V 1.140322 2.491358 112 V 1.148094 2.912429 113 V 1.199614 2.731071 114 V 1.202997 2.410622 115 V 1.251518 2.443010 116 V 1.289960 2.614102 117 V 1.314341 3.088636 118 V 1.329309 2.513731 119 V 1.399928 2.550939 120 V 1.415034 2.593803 121 V 1.441401 2.613788 122 V 1.462977 2.614747 123 V 1.486732 2.665633 124 V 1.533144 2.751281 125 V 1.563833 2.815581 126 V 1.584168 2.784691 127 V 1.629004 2.826469 128 V 1.644014 2.794667 129 V 1.679882 2.875149 130 V 1.732419 2.883843 131 V 1.746853 2.873370 132 V 1.759807 3.108704 133 V 1.792146 3.008176 134 V 1.857989 3.081136 135 V 1.870902 3.167611 136 V 1.893802 3.375232 137 V 1.898642 3.266101 138 V 1.944170 3.272856 139 V 1.961288 3.454037 140 V 1.963135 3.439831 141 V 1.988872 3.731310 142 V 2.013147 3.677596 143 V 2.015456 3.676305 144 V 2.023250 3.500486 145 V 2.059236 3.569082 146 V 2.077810 3.498401 147 V 2.098818 3.469768 148 V 2.113565 3.535420 149 V 2.181260 3.674357 150 V 2.183755 3.631639 151 V 2.237833 3.551394 152 V 2.261894 3.625887 153 V 2.278196 3.580840 154 V 2.279614 3.533964 155 V 2.316281 3.724459 156 V 2.318618 3.591513 157 V 2.372395 3.754112 158 V 2.414585 3.847194 159 V 2.448601 3.809404 160 V 2.459892 3.794915 161 V 2.464074 3.874431 162 V 2.482335 3.840200 163 V 2.510887 4.035298 164 V 2.550438 3.953386 165 V 2.590778 4.382896 166 V 2.633664 4.414827 167 V 2.648738 4.252943 168 V 2.674126 4.230527 169 V 2.691911 4.389550 170 V 2.701508 4.314851 171 V 2.754749 4.306798 172 V 2.767617 4.287667 173 V 2.803447 4.638512 174 V 2.888680 4.501903 175 V 2.896736 4.660041 176 V 2.943393 4.756902 177 V 3.132754 4.935337 178 V 3.137586 4.878661 179 V 4.011910 10.923938 180 V 4.124311 10.774045 181 V 4.127732 10.127458 182 V 4.223126 10.317942 183 V 4.288350 10.231799 184 V 4.360762 10.435613 185 V 4.379904 10.329674 186 V 4.448627 10.394581 187 V 4.509005 10.502728 188 V 4.603257 10.567482 189 V 4.870954 11.529665 Total kinetic energy from orbitals= 4.958693260309D+02 Exact polarizability: 113.355 -0.005 96.187 -1.769 -0.003 95.221 Approx polarizability: 162.475 -0.017 176.000 -16.891 -0.019 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9222 -6.4209 -4.9099 -4.5194 -0.0009 -0.0006 Low frequencies --- -0.0006 65.8806 111.0313 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1851050 6.7622386 5.4615325 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9222 65.8699 111.0304 Red. masses -- 7.0577 3.4210 2.2867 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5118 0.3409 1.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 -0.07 0.00 0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 -0.03 0.00 0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 -0.03 0.00 0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 -0.07 0.00 0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 -0.11 0.00 0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 -0.11 0.00 0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 -0.03 0.00 0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 -0.03 0.00 0.02 13 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 -0.01 0.08 14 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 -0.24 15 1 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.13 0.00 -0.62 16 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 0.55 0.00 -0.35 17 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 0.01 0.08 18 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 0.02 0.00 -0.04 19 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 0.01 0.00 -0.08 20 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 0.06 0.00 -0.03 21 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 0.02 0.00 -0.04 22 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 0.06 0.00 -0.03 23 1 0.06 -0.02 0.15 0.01 0.00 0.33 0.01 0.00 -0.08 4 5 6 A A A Frequencies -- 131.8536 162.6415 167.5808 Red. masses -- 4.4039 2.6028 4.6596 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0817 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.10 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.02 0.00 -0.09 13 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.19 14 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 15 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 16 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 17 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.15 0.02 0.20 18 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 19 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.01 0.13 20 1 0.22 -0.16 -0.11 -0.41 0.13 0.09 -0.17 0.00 0.01 21 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 22 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.19 0.00 0.01 23 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 7 8 9 A A A Frequencies -- 232.5667 264.5694 391.1352 Red. masses -- 4.1719 4.1079 3.2718 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 2 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 3 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 4 6 -0.04 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 5 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 6 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 7 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 8 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 9 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 10 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 11 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 12 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 13 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 14 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 15 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 16 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 17 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 18 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 -0.02 -0.21 0.30 -0.18 0.01 0.28 -0.05 0.02 -0.30 20 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5202 549.2876 582.5686 Red. masses -- 3.2830 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1345 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 14 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 15 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 16 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 17 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 18 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 19 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 22 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3806 700.9975 744.6289 Red. masses -- 5.4916 1.1696 6.5804 Frc consts -- 1.1547 0.3386 2.1497 IR Inten -- 2.4055 19.8477 1.5306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.13 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 14 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 15 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 17 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 18 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 19 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.02 0.06 20 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 21 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 22 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 23 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 17 18 A A A Frequencies -- 781.2039 817.5862 818.3829 Red. masses -- 1.1467 1.6025 1.5540 Frc consts -- 0.4123 0.6311 0.6132 IR Inten -- 15.4361 0.9823 26.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 0.01 -0.04 -0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 0.01 0.04 -0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 0.04 0.00 -0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 -0.27 0.08 0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 -0.27 -0.08 0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 0.01 -0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 -0.38 0.19 0.34 0.00 -0.02 0.04 -0.40 0.20 0.48 9 6 0.01 0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 -0.38 -0.18 0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 11 1 -0.12 0.02 0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 -0.12 -0.02 0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 8 0.00 -0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 17 8 0.00 0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 18 6 0.02 -0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 0.01 19 1 0.05 -0.10 0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 20 1 -0.19 0.10 -0.02 0.10 0.02 0.04 -0.06 0.02 0.00 21 6 0.02 0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 22 1 -0.19 -0.10 -0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 23 1 0.05 0.10 0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.5902 849.3824 866.8489 Red. masses -- 1.9908 1.6201 3.8475 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6363 1.7946 11.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 0.09 -0.02 0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 6 1 0.09 0.02 0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 0.10 -0.06 -0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 0.10 0.06 -0.09 0.17 0.10 -0.16 0.31 0.38 -0.16 11 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 15 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 18 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 19 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 20 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 6 -0.02 -0.12 -0.13 0.11 0.08 0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8693 961.4564 961.7368 Red. masses -- 2.1421 1.2963 1.7587 Frc consts -- 1.0819 0.7060 0.9584 IR Inten -- 0.6566 0.1794 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 -0.08 -0.13 -0.03 -0.07 0.01 0.01 0.02 0.10 0.00 3 6 0.08 -0.13 0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 0.02 0.04 0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 0.10 0.23 -0.24 -0.28 0.09 0.12 0.55 -0.13 -0.33 6 1 -0.10 0.23 0.24 -0.34 -0.10 0.15 -0.51 -0.11 0.31 7 6 -0.02 0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.01 8 1 0.05 -0.03 -0.06 0.09 -0.16 -0.12 0.03 0.01 0.02 9 6 0.02 0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 10 1 -0.05 -0.03 0.06 0.08 0.16 -0.12 -0.04 -0.02 0.00 11 1 0.26 -0.11 0.08 0.40 0.09 -0.36 0.02 0.10 -0.08 12 1 -0.26 -0.11 -0.08 0.40 -0.08 -0.35 -0.08 0.12 0.14 13 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 14 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 15 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 16 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 18 6 0.10 0.04 0.11 0.02 -0.04 0.01 0.06 -0.03 0.01 19 1 0.16 0.21 0.12 -0.02 -0.16 0.02 0.08 -0.06 0.11 20 1 0.21 0.25 0.21 -0.02 0.02 0.03 -0.09 -0.06 -0.03 21 6 -0.10 0.04 -0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 22 1 -0.22 0.25 -0.21 -0.01 -0.03 0.03 0.09 -0.06 0.02 23 1 -0.16 0.21 -0.12 -0.03 0.15 0.00 -0.08 -0.08 -0.11 25 26 27 A A A Frequencies -- 972.1263 1008.1381 1016.8973 Red. masses -- 3.5434 1.7772 5.8212 Frc consts -- 1.9730 1.0642 3.5466 IR Inten -- 62.0150 6.3568 2.3081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 5 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 6 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 7 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 8 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.23 0.12 -0.14 9 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 10 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 11 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.11 -0.05 0.05 13 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 14 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 15 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 16 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 17 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 18 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 19 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 20 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 21 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.02 22 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9413 1051.8548 1072.3541 Red. masses -- 2.8540 2.0157 1.8903 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6106 5.3944 82.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 -0.04 0.13 0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.04 8 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 0.28 0.52 0.16 9 6 0.02 0.02 0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 0.05 0.10 -0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 0.19 0.16 0.33 -0.12 -0.07 0.08 0.14 0.02 -0.06 12 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 14 6 -0.03 0.00 -0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 15 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 16 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 17 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 18 6 0.03 0.15 0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 19 1 0.04 0.18 0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 20 1 0.18 0.30 0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 6 0.03 -0.15 0.05 -0.10 0.01 0.14 0.01 0.01 0.01 22 1 0.18 -0.30 0.14 0.40 0.13 0.19 0.02 -0.05 0.04 23 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2367 1111.3667 1163.9613 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4193 4.7935 9.4342 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 8 1 0.59 -0.08 -0.08 0.05 0.08 0.02 -0.07 -0.13 -0.07 9 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 10 1 -0.60 -0.06 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 11 1 0.01 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 12 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 13 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 14 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 15 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 16 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 17 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 18 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 0.01 -0.02 0.05 0.08 0.24 0.07 0.01 0.02 0.01 20 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 6 0.00 0.00 0.02 0.04 -0.11 0.04 0.00 0.00 0.00 22 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6629 1191.3315 1198.8763 Red. masses -- 1.1785 1.1627 1.9794 Frc consts -- 0.9794 0.9723 1.6763 IR Inten -- 65.0813 0.0079 235.9179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 13 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 14 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 15 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 16 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 17 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5572 1233.9132 1290.5868 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3224 4.8041 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 0.11 0.06 0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.03 0.01 -0.01 13 8 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 16 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.03 19 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0179 1324.0166 1370.2901 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5263 9.8588 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 19 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 22 1 0.01 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1418 1459.6548 1461.2769 Red. masses -- 1.5823 1.3464 2.8436 Frc consts -- 1.8407 1.6901 3.5776 IR Inten -- 2.7875 5.4416 58.7602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.11 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 14 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 15 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 -0.07 16 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 17 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 18 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5693 1518.1639 1539.0092 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7067 0.8048 9.8863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 20 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9858 1573.4855 1613.1545 Red. masses -- 2.6980 1.2338 3.8026 Frc consts -- 3.9132 1.7998 5.8302 IR Inten -- 18.6442 1.2086 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 15 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 16 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 17 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 19 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7134 3016.5070 3032.3312 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.7030 36.2206 76.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.48 0.16 0.14 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.16 -0.43 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.41 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.50 -0.17 0.15 55 56 57 A A A Frequencies -- 3033.4172 3058.2816 3111.4478 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2503 IR Inten -- 3.7596 54.7751 40.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.37 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 20 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 21 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.11 -0.21 -0.55 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.35 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3498 3163.3275 3182.8014 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0055 2.4066 29.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6339 3240.2309 3259.6147 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2856 0.3590 8.2283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.44 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.896871806.436021945.93398 X 0.99964 0.00002 0.02684 Y -0.00002 1.00000 0.00001 Z -0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.75 189.71 234.00 241.11 (Kelvin) 334.61 380.66 562.76 758.98 790.30 838.19 859.50 1008.58 1071.35 1123.98 1176.32 1177.47 1205.10 1222.07 1247.20 1332.12 1383.32 1383.72 1398.67 1450.48 1463.09 1474.66 1513.38 1542.88 1554.22 1599.01 1674.68 1708.78 1714.06 1724.91 1744.60 1775.32 1856.86 1877.63 1904.96 1971.54 2021.68 2100.12 2102.45 2134.52 2184.30 2214.29 2257.42 2263.89 2320.97 4268.43 4340.08 4362.84 4364.41 4400.18 4476.67 4547.03 4551.32 4579.34 4602.11 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133180D-72 -72.875562 -167.802183 Total V=0 0.126508D+17 16.102116 37.076493 Vib (Bot) 0.280043D-86 -86.552775 -199.295129 Vib (Bot) 1 0.313276D+01 0.495928 1.141916 Vib (Bot) 2 0.184424D+01 0.265817 0.612067 Vib (Bot) 3 0.154543D+01 0.189048 0.435300 Vib (Bot) 4 0.124200D+01 0.094120 0.216720 Vib (Bot) 5 0.120350D+01 0.080447 0.185237 Vib (Bot) 6 0.845935D+00 -0.072663 -0.167313 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458627D+00 -0.338540 -0.779518 Vib (Bot) 9 0.303871D+00 -0.517311 -1.191152 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260896D+00 -0.583532 -1.343632 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.266013D+03 2.424903 5.583547 Vib (V=0) 1 0.367241D+01 0.564952 1.300849 Vib (V=0) 2 0.241082D+01 0.382164 0.879966 Vib (V=0) 3 0.212430D+01 0.327215 0.753441 Vib (V=0) 4 0.183886D+01 0.264549 0.609148 Vib (V=0) 5 0.180323D+01 0.256052 0.589582 Vib (V=0) 6 0.148265D+01 0.171039 0.393833 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117848D+01 0.071323 0.164228 Vib (V=0) 9 0.108510D+01 0.035468 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645110D+06 5.809634 13.377176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000535 0.000001579 0.000000649 2 6 -0.000006911 -0.000004030 -0.000002237 3 6 0.000009299 0.000006065 -0.000000711 4 6 -0.000003860 -0.000002635 0.000000116 5 1 0.000001660 -0.000000330 0.000000170 6 1 0.000001737 -0.000000439 0.000000267 7 6 0.000006681 0.000006215 0.000007656 8 1 -0.000001153 0.000004148 -0.000001959 9 6 -0.000005134 0.000018741 -0.000012209 10 1 -0.000000434 0.000004486 0.000003374 11 1 -0.000000561 0.000000211 -0.000001641 12 1 0.000001342 -0.000000183 0.000002212 13 8 0.000026678 -0.000067611 0.000010338 14 6 -0.000003492 0.000090624 0.000006315 15 1 0.000002461 0.000020021 0.000000977 16 1 -0.000001056 -0.000010527 0.000002761 17 8 -0.000026369 -0.000066018 -0.000006246 18 6 0.000003050 0.000004759 -0.000001904 19 1 -0.000000246 0.000001933 -0.000000004 20 1 -0.000000934 0.000002000 -0.000002316 21 6 -0.000003530 -0.000005268 -0.000004084 22 1 -0.000000943 -0.000001145 -0.000001091 23 1 0.000001180 -0.000002597 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090624 RMS 0.000017173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060079 RMS 0.000007817 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05370 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37101 0.40585 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56964 0.56926 0.17311 -0.17303 0.15254 D63 D33 D3 D44 D22 1 -0.15252 0.12043 -0.12036 -0.11465 0.11461 Angle between quadratic step and forces= 81.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041475 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34918 0.00000 0.00000 -0.00087 -0.00087 4.34831 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86221 0.00000 0.00000 0.00003 0.00003 2.86224 R7 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R8 4.34748 0.00000 0.00000 0.00086 0.00086 4.34834 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R13 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R14 2.63203 0.00001 0.00000 0.00010 0.00010 2.63212 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63219 -0.00001 0.00000 -0.00007 -0.00007 2.63212 R17 2.68416 0.00006 0.00000 0.00024 0.00024 2.68440 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.68464 -0.00005 0.00000 -0.00024 -0.00024 2.68440 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R23 2.94358 -0.00001 0.00000 -0.00002 -0.00002 2.94355 R24 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R25 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A1 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06893 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69829 0.00000 0.00000 0.00020 0.00020 1.69849 A5 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A6 2.10620 0.00000 0.00000 -0.00013 -0.00013 2.10607 A7 1.73635 0.00000 0.00000 -0.00009 -0.00009 1.73626 A8 1.64371 0.00000 0.00000 0.00022 0.00022 1.64394 A9 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A10 1.69876 0.00000 0.00000 -0.00027 -0.00027 1.69849 A11 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A12 2.10595 0.00000 0.00000 0.00012 0.00012 2.10607 A13 1.73614 0.00000 0.00000 0.00013 0.00013 1.73626 A14 1.64413 0.00000 0.00000 -0.00020 -0.00020 1.64393 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06889 0.00000 0.00000 0.00005 0.00005 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A19 1.54576 0.00000 0.00000 0.00029 0.00030 1.54605 A20 1.86820 0.00000 0.00000 0.00018 0.00018 1.86838 A21 1.78501 0.00000 0.00000 -0.00018 -0.00018 1.78483 A22 2.22107 0.00000 0.00000 -0.00019 -0.00019 2.22089 A23 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A24 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86856 0.00000 0.00000 -0.00018 -0.00018 1.86838 A26 1.54632 0.00000 0.00000 -0.00027 -0.00027 1.54605 A27 1.78473 0.00000 0.00000 0.00010 0.00010 1.78483 A28 2.22068 0.00000 0.00000 0.00020 0.00020 2.22089 A29 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A30 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A31 1.84734 -0.00002 0.00000 -0.00013 -0.00013 1.84721 A32 1.91789 0.00002 0.00000 0.00005 0.00005 1.91795 A33 1.91232 -0.00001 0.00000 -0.00011 -0.00011 1.91220 A34 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A35 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A36 1.91803 -0.00002 0.00000 -0.00008 -0.00008 1.91795 A37 1.91207 0.00001 0.00000 0.00014 0.00014 1.91220 A38 1.84714 0.00002 0.00000 0.00008 0.00008 1.84721 A39 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A40 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A42 1.83820 0.00000 0.00000 0.00005 0.00005 1.83825 A43 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A45 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A46 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A47 1.88594 0.00000 0.00000 0.00004 0.00004 1.88597 A48 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A49 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A50 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 D1 -1.15220 0.00000 0.00000 -0.00015 -0.00015 -1.15235 D2 -2.98708 0.00000 0.00000 -0.00016 -0.00016 -2.98724 D3 0.58075 0.00000 0.00000 0.00021 0.00021 0.58096 D4 1.73987 0.00000 0.00000 -0.00017 -0.00017 1.73969 D5 -0.09502 0.00000 0.00000 -0.00019 -0.00019 -0.09520 D6 -2.81037 0.00000 0.00000 0.00019 0.00019 -2.81018 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89291 0.00000 0.00000 0.00007 0.00007 2.89298 D9 -2.89302 0.00000 0.00000 0.00003 0.00003 -2.89299 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 -3.03936 0.00000 0.00000 -0.00051 -0.00051 -3.03987 D12 0.99697 0.00000 0.00000 -0.00046 -0.00046 0.99651 D13 -1.00097 0.00000 0.00000 -0.00048 -0.00048 -1.00145 D14 -0.92522 0.00000 0.00000 -0.00050 -0.00050 -0.92572 D15 3.11111 0.00000 0.00000 -0.00045 -0.00045 3.11066 D16 1.11318 0.00000 0.00000 -0.00048 -0.00048 1.11270 D17 1.12020 0.00000 0.00000 -0.00045 -0.00045 1.11975 D18 -1.12666 0.00000 0.00000 -0.00040 -0.00040 -1.12706 D19 -3.12459 0.00000 0.00000 -0.00043 -0.00043 -3.12502 D20 1.55885 0.00000 0.00000 -0.00077 -0.00077 1.55809 D21 -2.72471 0.00000 0.00000 -0.00072 -0.00072 -2.72543 D22 -0.54975 0.00000 0.00000 -0.00073 -0.00073 -0.55048 D23 -2.96078 0.00000 0.00000 -0.00042 -0.00042 -2.96120 D24 -0.96116 0.00000 0.00000 -0.00036 -0.00036 -0.96152 D25 1.21380 0.00000 0.00000 -0.00038 -0.00038 1.21342 D26 -1.16888 0.00000 0.00000 -0.00040 -0.00040 -1.16928 D27 0.83074 0.00000 0.00000 -0.00034 -0.00034 0.83039 D28 3.00570 0.00000 0.00000 -0.00036 -0.00036 3.00534 D29 1.15246 0.00000 0.00000 -0.00011 -0.00011 1.15234 D30 -1.73952 0.00000 0.00000 -0.00018 -0.00018 -1.73970 D31 2.98736 0.00000 0.00000 -0.00012 -0.00012 2.98724 D32 0.09539 0.00000 0.00000 -0.00019 -0.00019 0.09520 D33 -0.58122 0.00000 0.00000 0.00026 0.00026 -0.58096 D34 2.80999 0.00000 0.00000 0.00019 0.00019 2.81018 D35 -0.99604 0.00000 0.00000 -0.00047 -0.00047 -0.99651 D36 3.04042 0.00000 0.00000 -0.00055 -0.00055 3.03987 D37 1.00200 0.00000 0.00000 -0.00055 -0.00055 1.00145 D38 -3.11020 0.00000 0.00000 -0.00046 -0.00046 -3.11066 D39 0.92625 0.00000 0.00000 -0.00053 -0.00053 0.92572 D40 -1.11216 0.00000 0.00000 -0.00054 -0.00054 -1.11270 D41 1.12750 0.00000 0.00000 -0.00044 -0.00044 1.12706 D42 -1.11924 0.00000 0.00000 -0.00051 -0.00051 -1.11975 D43 3.12554 -0.00001 0.00000 -0.00052 -0.00052 3.12502 D44 0.55125 0.00000 0.00000 -0.00077 -0.00077 0.55047 D45 2.72618 0.00000 0.00000 -0.00075 -0.00075 2.72542 D46 -1.55732 0.00000 0.00000 -0.00077 -0.00077 -1.55809 D47 -1.21307 0.00000 0.00000 -0.00035 -0.00035 -1.21342 D48 0.96186 0.00000 0.00000 -0.00033 -0.00033 0.96153 D49 2.96155 0.00000 0.00000 -0.00035 -0.00035 2.96120 D50 -3.00494 0.00000 0.00000 -0.00040 -0.00040 -3.00534 D51 -0.83002 0.00000 0.00000 -0.00037 -0.00037 -0.83039 D52 1.16967 0.00000 0.00000 -0.00039 -0.00039 1.16928 D53 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D54 1.77273 0.00000 0.00000 0.00012 0.00012 1.77285 D55 -1.91847 0.00000 0.00000 0.00053 0.00053 -1.91794 D56 -1.77293 0.00000 0.00000 0.00007 0.00007 -1.77285 D57 0.00034 0.00000 0.00000 -0.00034 -0.00034 -0.00001 D58 2.59232 0.00000 0.00000 0.00007 0.00007 2.59239 D59 1.91751 0.00000 0.00000 0.00043 0.00043 1.91794 D60 -2.59241 0.00000 0.00000 0.00001 0.00001 -2.59240 D61 -0.00042 0.00000 0.00000 0.00043 0.00043 0.00000 D62 2.16073 0.00000 0.00000 -0.00008 -0.00008 2.16065 D63 -2.47190 0.00000 0.00000 0.00016 0.00016 -2.47174 D64 0.18738 -0.00001 0.00000 -0.00021 -0.00021 0.18717 D65 -2.16032 0.00000 0.00000 -0.00033 -0.00033 -2.16065 D66 -0.18667 0.00000 0.00000 -0.00051 -0.00051 -0.18717 D67 2.47183 0.00000 0.00000 -0.00008 -0.00008 2.47174 D68 1.78342 -0.00001 0.00000 -0.00017 -0.00017 1.78325 D69 -2.37585 -0.00001 0.00000 -0.00019 -0.00019 -2.37604 D70 -0.30134 0.00000 0.00000 -0.00010 -0.00010 -0.30144 D71 0.30106 0.00000 0.00000 0.00038 0.00038 0.30144 D72 -1.78361 -0.00001 0.00000 0.00037 0.00037 -1.78324 D73 2.37573 0.00000 0.00000 0.00031 0.00031 2.37604 D74 -0.00093 0.00000 0.00000 0.00094 0.00094 0.00000 D75 -2.16825 0.00000 0.00000 0.00093 0.00093 -2.16732 D76 2.09635 0.00000 0.00000 0.00097 0.00097 2.09732 D77 -2.09831 0.00000 0.00000 0.00100 0.00100 -2.09732 D78 2.01756 0.00000 0.00000 0.00099 0.00099 2.01855 D79 -0.00103 0.00000 0.00000 0.00103 0.00103 0.00000 D80 2.16636 0.00000 0.00000 0.00096 0.00096 2.16732 D81 -0.00096 0.00000 0.00000 0.00096 0.00096 0.00000 D82 -2.01954 0.00000 0.00000 0.00099 0.00099 -2.01855 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.431615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3015 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,18) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3006 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,21) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4204 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4206 -DE/DX = -0.0001 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5431 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.305 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0021 -DE/DX = 0.0 ! ! A6 A(1,2,18) 120.6762 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4853 -DE/DX = 0.0 ! ! A8 A(7,2,18) 94.1778 -DE/DX = 0.0 ! ! A9 A(12,2,18) 115.9478 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3318 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.999 -DE/DX = 0.0 ! ! A12 A(4,3,21) 120.6623 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4733 -DE/DX = 0.0 ! ! A14 A(9,3,21) 94.2017 -DE/DX = 0.0 ! ! A15 A(11,3,21) 115.9484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5385 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7626 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1322 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5654 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0401 -DE/DX = 0.0 ! ! A21 A(2,7,13) 102.2736 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2581 -DE/DX = 0.0 ! ! A23 A(8,7,13) 116.4633 -DE/DX = 0.0 ! ! A24 A(9,7,13) 108.9493 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0604 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5977 -DE/DX = 0.0 ! ! A27 A(3,9,17) 102.2578 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2358 -DE/DX = 0.0 ! ! A29 A(7,9,17) 108.9542 -DE/DX = 0.0 ! ! A30 A(10,9,17) 116.4585 -DE/DX = 0.0 ! ! A31 A(7,13,14) 105.8447 -DE/DX = 0.0 ! ! A32 A(13,14,15) 109.8872 -DE/DX = 0.0 ! ! A33 A(13,14,16) 109.5676 -DE/DX = 0.0 ! ! A34 A(13,14,17) 107.2932 -DE/DX = 0.0 ! ! A35 A(15,14,16) 110.5824 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.8951 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.5533 -DE/DX = 0.0 ! ! A38 A(9,17,14) 105.8331 -DE/DX = 0.0 ! ! A39 A(2,18,19) 108.0607 -DE/DX = 0.0 ! ! A40 A(2,18,20) 110.1627 -DE/DX = 0.0 ! ! A41 A(2,18,21) 112.8252 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.321 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1846 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9647 -DE/DX = 0.0 ! ! A45 A(3,21,18) 112.8245 -DE/DX = 0.0 ! ! A46 A(3,21,22) 110.1658 -DE/DX = 0.0 ! ! A47 A(3,21,23) 108.0561 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9618 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1859 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.325 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0161 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1472 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 33.2744 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.687 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4441 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -161.0224 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7514 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7576 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1425 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.122 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -57.3511 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.011 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2534 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 63.7804 -DE/DX = 0.0 ! ! D17 D(18,2,7,8) 64.1829 -DE/DX = 0.0 ! ! D18 D(18,2,7,9) -64.5526 -DE/DX = 0.0 ! ! D19 D(18,2,7,13) -179.0257 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 89.3157 -DE/DX = 0.0 ! ! D21 D(1,2,18,20) -156.1145 -DE/DX = 0.0 ! ! D22 D(1,2,18,21) -31.4983 -DE/DX = 0.0 ! ! D23 D(7,2,18,19) -169.6402 -DE/DX = 0.0 ! ! D24 D(7,2,18,20) -55.0704 -DE/DX = 0.0 ! ! D25 D(7,2,18,21) 69.5457 -DE/DX = 0.0 ! ! D26 D(12,2,18,19) -66.9721 -DE/DX = 0.0 ! ! D27 D(12,2,18,20) 47.5977 -DE/DX = 0.0 ! ! D28 D(12,2,18,21) 172.2138 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0308 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.667 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1632 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4653 -DE/DX = 0.0 ! ! D33 D(21,3,4,1) -33.3015 -DE/DX = 0.0 ! ! D34 D(21,3,4,6) 161.0006 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0688 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.203 -DE/DX = 0.0 ! ! D37 D(4,3,9,17) 57.4104 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2013 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0705 -DE/DX = 0.0 ! ! D40 D(11,3,9,17) -63.7221 -DE/DX = 0.0 ! ! D41 D(21,3,9,7) 64.6007 -DE/DX = 0.0 ! ! D42 D(21,3,9,10) -64.1275 -DE/DX = 0.0 ! ! D43 D(21,3,9,17) 179.08 -DE/DX = 0.0 ! ! D44 D(4,3,21,18) 31.5842 -DE/DX = 0.0 ! ! D45 D(4,3,21,22) 156.1984 -DE/DX = 0.0 ! ! D46 D(4,3,21,23) -89.228 -DE/DX = 0.0 ! ! D47 D(9,3,21,18) -69.5035 -DE/DX = 0.0 ! ! D48 D(9,3,21,22) 55.1106 -DE/DX = 0.0 ! ! D49 D(9,3,21,23) 169.6842 -DE/DX = 0.0 ! ! D50 D(11,3,21,18) -172.1705 -DE/DX = 0.0 ! ! D51 D(11,3,21,22) -47.5564 -DE/DX = 0.0 ! ! D52 D(11,3,21,23) 67.0172 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0307 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5699 -DE/DX = 0.0 ! ! D55 D(2,7,9,17) -109.9203 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5812 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0193 -DE/DX = 0.0 ! ! D58 D(8,7,9,17) 148.5292 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 109.8653 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -148.5341 -DE/DX = 0.0 ! ! D61 D(13,7,9,17) -0.0243 -DE/DX = 0.0 ! ! D62 D(2,7,13,14) 123.8009 -DE/DX = 0.0 ! ! D63 D(8,7,13,14) -141.6292 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) 10.7361 -DE/DX = 0.0 ! ! D65 D(3,9,17,14) -123.7774 -DE/DX = 0.0 ! ! D66 D(7,9,17,14) -10.6951 -DE/DX = 0.0 ! ! D67 D(10,9,17,14) 141.6252 -DE/DX = 0.0 ! ! D68 D(7,13,14,15) 102.1824 -DE/DX = 0.0 ! ! D69 D(7,13,14,16) -136.1262 -DE/DX = 0.0 ! ! D70 D(7,13,14,17) -17.2658 -DE/DX = 0.0 ! ! D71 D(13,14,17,9) 17.2496 -DE/DX = 0.0 ! ! D72 D(15,14,17,9) -102.1936 -DE/DX = 0.0 ! ! D73 D(16,14,17,9) 136.1192 -DE/DX = 0.0 ! ! D74 D(2,18,21,3) -0.0536 -DE/DX = 0.0 ! ! D75 D(2,18,21,22) -124.2316 -DE/DX = 0.0 ! ! D76 D(2,18,21,23) 120.1121 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.2245 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.5975 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0588 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 124.1231 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0549 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.7112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|VL915|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.7853683965,-0.7059000112,1.529 1862208|C,1.1082169764,-1.3665369607,0.3581447711|C,1.1073836747,1.366 2297358,0.3579978512|C,0.7849207457,0.7055358642,1.5291472678|H,0.3187 472322,-1.2456460315,2.349356412|H,0.3178818966,1.2450427902,2.3492347 384|C,-0.7167404094,-0.6918431018,-0.8711518235|H,-0.388813406,-1.3467 629504,-1.6667395544|C,-0.7163663372,0.6915474859,-0.8714087589|H,-0.3 882520701,1.3456692112,-1.6675970612|H,0.9697481999,2.4451446935,0.305 4602495|H,0.9710142135,-2.4455078689,0.3056067455|O,-1.7806385296,-1.1 437001326,-0.0940666764|C,-2.5787092265,0.000383532,0.1736560025|H,-3. 467709703,0.0001078605,-0.4818298473|H,-2.8768347284,0.0009262817,1.22 58049247|O,-1.7803851184,1.1444081112,-0.0949168082|C,2.1155925084,-0. 7787448201,-0.6081661478|H,3.1130123013,-1.1399138347,-0.3219674648|H, 1.9438880021,-1.1714245211,-1.6194211715|C,2.1156434892,0.7789283645,- 0.6077235733|H,1.9449311424,1.1721389112,-1.6189330148|H,3.1127797496, 1.1398923912,-0.3202992816||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .4905865|RMSD=5.585e-009|RMSF=1.717e-005|ZeroPoint=0.1934436|Thermal=0 .2029316|Dipole=0.0623651,-0.0005051,-0.4248276|DipoleDeriv=-0.1497115 ,0.2064095,-0.1192048,-0.0340335,-0.0096873,-0.0165686,-0.1840222,-0.0 268887,-0.0442609,0.1645365,-0.15404,-0.0429701,-0.0076676,0.1160329,0 .0165865,0.0362288,-0.0081722,0.008313,0.164808,0.1541748,-0.0428381,0 .0081575,0.1161131,-0.0163585,0.0366103,0.0083239,0.0084033,-0.149897, -0.2066123,-0.1193258,0.0337365,-0.0100864,0.016379,-0.1846009,0.02680 34,-0.0447,0.059346,-0.0515522,0.1214292,-0.019528,0.0108057,0.0631946 ,0.0559707,0.0594382,-0.0462108,0.0592779,0.0516348,0.1214875,0.019575 1,0.0108521,-0.0630851,0.0560476,-0.0593513,-0.0461601,0.7235391,0.254 8935,-0.0150971,0.5371423,0.1342747,0.0451941,-0.4154264,-0.0984519,0. 0770113,0.0035499,-0.0387327,0.0188624,0.0001083,0.0616884,-0.0384772, 0.0291861,-0.0956437,-0.0344179,0.7228322,-0.255231,-0.0149391,-0.5378 848,0.1342626,-0.0454324,-0.4143199,0.0983406,0.0774773,0.0036719,0.03 88174,0.0189323,0.0000565,0.0617303,0.038484,0.0294003,0.0956952,-0.03 45302,0.0276365,-0.0108609,0.0273375,0.0155323,-0.1377334,-0.0016914,0 .0340672,-0.0167866,0.0401191,0.027598,0.0108958,0.0272695,-0.0154348, -0.137778,0.0017381,0.0340277,0.0167772,0.0400629,-1.2401314,-0.027204 1,0.0569823,-0.0315473,-0.510182,-0.0646048,0.585268,0.1053143,-0.1914 304,1.3271236,-0.0001267,-0.0029442,-0.0006318,0.6170188,-0.0001384,-0 .2262055,0.0000113,0.4946763,-0.3091204,-0.0000084,-0.0793824,-0.00001 26,0.0166821,-0.0000231,-0.1983854,-0.0000157,-0.092741,-0.0552844,0.0 000079,0.004546,0.0000722,0.0305834,-0.0000553,0.1141234,-0.0000762,-0 .1335801,-1.2393005,0.0275685,0.0569885,0.0324174,-0.5100896,0.0648845 ,0.5842078,-0.1051753,-0.1917309,0.0994563,-0.0056771,0.0605342,-0.007 3793,-0.002677,0.0128408,-0.0213512,0.1018552,0.1860731,-0.2008506,0.1 147322,-0.0051434,0.014635,0.0250433,0.0148293,-0.0047183,-0.005642,0. 020075,0.0311573,-0.0381056,-0.0639066,-0.0061615,-0.0196018,-0.060114 4,0.0400866,-0.1070191,-0.1493082,0.0993477,0.0057268,0.0603715,0.0074 531,-0.0026334,-0.0128728,-0.0213589,-0.1019444,0.1861537,0.0311694,0. 0380176,-0.0636751,0.0059861,-0.019649,0.0601983,0.0401841,0.1070707,- 0.1492524,-0.2007545,-0.1147279,-0.0053141,-0.0145912,0.0250307,-0.014 9073,-0.0050203,0.0055369,0.0199578|Polar=113.2390882,-0.007571,96.187 1017,2.282888,0.0018363,95.3368659|PG=C01 [X(C9H12O2)]|NImag=1||0.2342 9103,0.04365639,0.65090234,-0.21284654,-0.00526201,0.64382638,-0.08476 340,0.04140011,0.10297347,0.25080756,0.02683626,-0.17309450,-0.1332215 8,0.05466264,0.66703190,0.08223888,-0.07635293,-0.28636892,-0.21528536 ,0.13431418,0.48534664,0.00223394,0.01194066,0.00323380,-0.00926186,0. 00183514,-0.01443790,0.25095874,-0.00794918,-0.03519684,0.02561177,-0. 00183325,-0.00522366,0.00705309,-0.05488921,0.66696946,-0.01276530,0.0 6919689,0.02379389,-0.01443349,-0.00706350,-0.04412347,-0.21524060,-0. 13442558,0.48511785,-0.07121213,0.02169959,0.03179149,0.00224195,0.007 97110,-0.01271833,-0.08473439,-0.02677592,0.08216585,0.23437228,-0.021 53959,-0.30417914,0.02862251,-0.01191498,-0.03520731,-0.06918144,-0.04 135193,-0.17309046,0.07633675,-0.04396073,0.65081361,0.03181104,-0.028 57572,-0.10799088,0.00324491,-0.02560469,0.02378011,0.10290276,0.13324 240,-0.28630804,-0.21285016,0.00514572,0.64377907,-0.08903486,-0.06771 506,0.10061016,0.00066949,-0.00392965,0.00770282,0.00564625,-0.0005072 6,0.00262028,0.00137090,0.00455637,0.00000002,0.08519275,-0.06308888,- 0.12680862,0.10229564,0.00940679,0.01075697,-0.01278296,0.00065547,-0. 00562936,-0.00225793,-0.01418951,-0.01138117,0.02626296,0.06682684,0.1 3232352,0.09720234,0.10054577,-0.21303622,0.01497671,0.01495515,-0.014 27456,0.00293513,-0.00074787,0.00306078,-0.00105817,-0.00021797,0.0035 6718,-0.10996336,-0.11102375,0.22282702,0.00136403,-0.00455035,0.00001 549,0.00564547,0.00051534,0.00261655,0.00067701,0.00392372,0.00769629, -0.08912365,0.06776134,0.10068894,-0.00222755,0.00035161,-0.00180142,0 .08529023,0.01420018,-0.01137818,-0.02625940,-0.00064826,-0.00562783,0 .00225997,-0.00941154,0.01075366,0.01278222,0.06313244,-0.12673854,-0. 10223273,-0.00035380,0.00126506,0.00028619,-0.06687831,0.13225295,-0.0 0106007,0.00021829,0.00356838,0.00293441,0.00075111,0.00305923,0.01498 985,-0.01494768,-0.01426771,0.09727719,-0.10048588,-0.21300573,-0.0018 0107,-0.00028765,-0.00017382,-0.11004398,0.11095639,0.22279237,0.00077 402,-0.03102425,-0.03094346,0.02870388,-0.00620325,0.04693155,0.008685 59,-0.00450477,0.02201032,0.00402119,0.02850070,-0.00947897,-0.0016685 8,-0.00054981,0.00013760,-0.00090131,0.00059280,-0.00050902,0.30008343 ,-0.00515932,0.04103421,0.03301457,-0.03745626,-0.00984817,-0.05545240 ,-0.03083381,-0.00441038,-0.05300155,-0.00901851,-0.04485285,0.0247187 9,0.00262273,0.00023208,0.00162952,0.00236389,-0.00014513,0.00174676,- 0.00127112,0.69143031,-0.00290899,-0.02918691,-0.02882262,0.02554059,- 0.00464933,0.02420409,0.00944825,-0.00087897,0.01557947,-0.00184105,0. 01823106,-0.01697255,-0.00165485,0.00031481,-0.00140343,-0.00088347,0. 00032978,-0.00052165,-0.24433703,0.18432021,0.40848688,-0.00091179,0.0 0408008,0.00389199,-0.00649147,-0.00159368,-0.01183386,-0.00257545,0.0 0031722,-0.00626970,-0.00185461,-0.00581765,0.00133800,0.00021086,0.00 017323,0.00005651,0.00026030,-0.00001120,0.00021139,-0.05168055,0.0370 2965,0.07337512,0.07277258,0.00060981,-0.00153789,-0.00144313,0.003107 53,0.00173153,0.00422755,0.00107115,-0.00055280,0.00164919,0.00033187, 0.00168276,0.00003226,-0.00006184,-0.00001378,0.00001919,-0.00011031,- 0.00001002,-0.00007688,0.04911905,-0.17069202,-0.14429270,-0.05513850, 0.17022773,-0.00084946,0.00458302,0.00416300,-0.00697632,-0.00118388,- 0.01237372,-0.00180236,0.00038296,-0.00518335,-0.00158756,-0.00508088, 0.00128282,0.00034412,0.00006700,0.00014223,0.00020024,0.00002467,0.00 018736,0.08984229,-0.15388938,-0.19530349,-0.08489033,0.14758571,0.206 36548,0.00405094,-0.02852997,-0.00949810,0.00870623,0.00450253,0.02204 044,0.02874576,0.00621253,0.04703550,0.00076386,0.03105203,-0.03098097 ,-0.00090220,-0.00059307,-0.00050999,-0.00167274,0.00054833,0.00013649 ,-0.05809279,0.05253721,-0.00309510,0.00322166,0.01000076,-0.00292789, 0.30002003,0.00904089,-0.04484968,-0.02470624,0.03080360,-0.00438039,0 .05294288,0.03750010,-0.00984418,0.05553733,0.00514201,0.04104472,-0.0 3304458,-0.00236189,-0.00014633,-0.00174590,-0.00262686,0.00023030,-0. 00163194,-0.05264177,-0.34539752,-0.02209160,0.00879226,-0.00642640,0. 01001655,0.00127229,0.69109738,-0.00181442,-0.01824472,-0.01695524,0.0 0944421,0.00088131,0.01557442,0.02558323,0.00466916,0.02423717,-0.0029 3356,0.02918417,-0.02885680,-0.00088096,-0.00033163,-0.00052030,-0.001 65628,-0.00031445,-0.00140412,-0.00306404,0.02224097,-0.07976823,0.001 17400,-0.02098748,0.00787920,-0.24435686,-0.18441452,0.40862383,-0.001 85751,0.00581467,0.00133644,-0.00257091,-0.00032037,-0.00626357,-0.006 48699,0.00159230,-0.01184650,-0.00091171,-0.00407939,0.00389153,0.0002 6027,0.00001131,0.00021148,0.00021140,-0.00017292,0.00005656,0.0032041 7,-0.00880824,0.00118998,-0.00130228,0.00027950,-0.00098857,-0.0517102 3,-0.03698683,0.07342908,0.07281050,-0.00033276,0.00168175,-0.00003272 ,-0.00107027,-0.00055329,-0.00164657,-0.00310951,0.00172963,-0.0042354 3,-0.00061005,-0.00153743,0.00144373,0.00011032,-0.00001000,0.00007692 ,0.00006187,-0.00001376,-0.00001903,-0.01000773,-0.00642333,0.02101075 ,-0.00027963,-0.00014691,-0.00082598,-0.04906847,-0.17038119,0.1442113 6,0.05508867,0.16992735,-0.00159022,0.00507607,0.00128202,-0.00179943, -0.00038421,-0.00517629,-0.00697408,0.00118510,-0.01238707,-0.00084926 ,-0.00458143,0.00416150,0.00020014,-0.00002455,0.00018733,0.00034433,- 0.00006667,0.00014249,-0.00293134,-0.01001408,0.00787192,-0.00098752,0 .00082543,-0.00074162,0.08991047,0.15382451,-0.19554727,-0.08495518,-0 .14750341,0.20661510,0.00664675,-0.00191072,0.00172621,-0.00002118,-0. 00192251,0.00102137,-0.04270000,0.03663068,0.00849104,0.00291230,-0.00 559045,0.00020759,0.00032323,-0.00002884,0.00014802,-0.00358680,-0.000 73660,-0.00191661,-0.00122088,0.00211875,-0.00119881,0.00017763,-0.000 26614,0.00006568,-0.00130427,-0.00804710,-0.00181804,0.00040434,0.0002 7681,0.00029662,0.04106783,0.00063370,0.00061249,0.00325596,0.00021421 ,0.00045396,-0.00011570,0.04059685,-0.32767305,0.01780520,0.00222461,- 0.01153193,-0.00225945,0.00014526,-0.00064504,-0.00010421,-0.00113682, 0.00085830,-0.00014136,0.00036775,0.00017930,-0.00025509,0.00003711,-0 .00005876,0.00001534,0.00064988,-0.00176096,-0.00016995,-0.00028904,0. 00008555,-0.00059421,-0.04316088,0.34641479,0.00471013,0.00073711,-0.0 0440947,0.00069228,-0.00072121,-0.00074288,0.00862336,0.01100288,-0.05 133160,-0.00289798,0.03096772,0.00325467,0.00011928,0.00175428,0.00017 614,-0.00245378,-0.00072305,0.00013681,-0.00064101,0.00074847,-0.00040 213,0.00022349,-0.00015377,0.00011625,-0.00071827,-0.00440701,-0.00057 500,0.00014069,-0.00004679,0.00001405,-0.01061672,-0.01801893,0.051449 74,0.00291143,0.00560503,0.00021470,-0.04265940,-0.03651538,0.00848556 ,-0.00002137,0.00192220,0.00101636,0.00664660,0.00190935,0.00173000,-0 .00358894,0.00073387,-0.00191670,0.00032363,0.00002897,0.00014819,-0.0 0129154,0.00803008,-0.00180957,0.00040322,-0.00027660,0.00029437,-0.00 121946,-0.00211538,-0.00119663,0.00017749,0.00026611,0.00006491,-0.000 30409,-0.00020467,-0.00031938,0.04101538,-0.00221951,-0.01153503,0.002 25696,-0.04047895,-0.32770209,-0.01779083,-0.00021493,0.00045460,0.000 11722,-0.00063035,0.00061543,-0.00325542,0.00113502,0.00085944,0.00014 025,-0.00014451,-0.00064511,0.00010436,-0.00065296,-0.00174916,0.00016 645,0.00028984,0.00008476,0.00059533,-0.00036842,0.00017740,0.00025307 ,-0.00003718,-0.00005879,-0.00001530,0.00020449,0.00000573,0.00012440, 0.04303747,0.34644967,-0.00288423,-0.03096324,0.00325823,0.00862548,-0 .01099679,-0.05134710,0.00069199,0.00072032,-0.00074492,0.00471003,-0. 00073582,-0.00440732,-0.00245400,0.00072105,0.00013693,0.00012101,-0.0 0175407,0.00017668,-0.00071048,0.00439415,-0.00056971,0.00013961,0.000 04658,0.00001327,-0.00063990,-0.00074618,-0.00040104,0.00022341,0.0001 5365,0.00011592,-0.00031940,-0.00012455,0.00004875,-0.01063022,0.01800 863,0.05145117,-0.00237443,0.00709039,0.00803685,-0.01332940,-0.004112 72,-0.00338447,-0.00008765,0.00067961,-0.00288384,0.00110812,-0.005057 37,-0.00111130,0.00020503,-0.00007854,-0.00043628,0.00000228,-0.000451 96,-0.00019106,-0.14238021,-0.07040880,0.09251150,-0.01634291,-0.00596 789,0.00718823,-0.03149302,-0.02202389,0.03148026,0.00469737,-0.000669 91,0.00099946,-0.00003726,-0.00032921,0.00000748,0.00067819,0.00052023 ,0.00052547,0.33999211,0.00090317,-0.00240581,-0.00253286,0.00432973,0 .00165994,0.00282299,0.00207232,0.00010857,0.00460425,0.00201400,0.003 51402,-0.00149495,-0.00046667,0.00011764,-0.00066344,-0.00019148,0.000 04402,-0.00005798,-0.03264383,-0.10778593,0.01914496,0.01608861,0.0113 8947,-0.00543968,-0.02257800,-0.04233420,0.01398845,0.00007655,-0.0039 5805,-0.00266559,-0.00014548,0.00031136,-0.00006688,-0.00141640,0.0008 4325,-0.00060183,-0.01843764,0.35311890,-0.00220712,0.00521295,0.00092 469,-0.00277612,-0.00065991,-0.00266328,-0.00369130,-0.00141225,-0.003 27228,0.00161320,-0.00132822,0.00660180,0.00023593,-0.00069627,0.00125 136,0.00035465,0.00018748,0.00028782,0.07807069,0.04032314,-0.09847301 ,0.01844434,0.01087479,-0.00806971,0.03786067,0.02946973,-0.01161658,0 .00028226,0.00047391,0.00148551,0.00022466,-0.00004560,-0.00004487,0.0 0055829,-0.00057786,-0.00000061,-0.15434307,-0.04171567,0.16608022,0.0 0015017,0.00218846,0.00120131,-0.00250535,0.00032486,-0.00130860,-0.00 251082,-0.00032669,-0.00131352,0.00015108,-0.00218758,0.00120419,-0.00 008090,-0.00009761,-0.00004947,-0.00008099,0.00009728,-0.00004972,-0.0 3579772,0.01756210,0.02526932,-0.00082335,-0.00186677,-0.00163165,-0.0 3579889,-0.01753316,0.02528346,-0.00082535,0.00186699,-0.00163450,0.00 028488,-0.00000067,0.00005555,0.00028452,0.00000049,0.00005532,-0.1304 1887,0.03536805,0.02000544,0.59701710,0.00019377,0.00000152,0.00363024 ,-0.00316539,-0.00045364,-0.00026521,0.00317482,-0.00045160,0.00027237 ,-0.00018934,0.00000479,-0.00363465,0.00027486,-0.00021698,0.00034855, -0.00027524,-0.00021724,-0.00034942,0.04485383,0.00777425,-0.03320086, -0.00605294,-0.00212009,0.00115670,-0.04483925,0.00782602,0.03315736,0 .00606092,-0.00212674,-0.00115553,-0.00043111,-0.00036004,-0.00011650, 0.00042862,-0.00035808,0.00011569,0.05261922,-0.14127575,-0.00293061,- 0.00023624,0.36737216,-0.00050125,0.00016584,-0.00002076,-0.00105670,- 0.00025796,-0.00003488,-0.00105980,0.00026076,-0.00003364,-0.00050222, -0.00016458,-0.00002174,-0.00013992,0.00040126,-0.00029373,-0.00014007 ,-0.00040169,-0.00029432,0.02945250,-0.01411155,-0.01960884,0.00492952 ,0.00202279,-0.00236286,0.02946689,0.01407122,-0.01962538,0.00492610,- 0.00202234,-0.00235770,0.00014583,0.00006276,0.00009865,0.00014416,-0. 00006153,0.00009762,0.01430643,0.00240304,-0.07467288,-0.03235815,0.00 021261,0.66389560,0.00022254,-0.00023124,-0.00018304,0.00020347,-0.000 32294,0.00091555,0.00020388,0.00032412,0.00091773,0.00022208,0.0002315 8,-0.00018386,-0.00001858,0.00003568,-0.00003212,-0.00001856,-0.000035 75,-0.00003215,0.00113723,0.00090544,-0.00133220,-0.00036662,0.0000979 8,-0.00008450,0.00113041,-0.00090720,-0.00133234,-0.00036637,-0.000097 86,-0.00008426,0.00002601,-0.00001352,0.00000945,0.00002558,0.00001373 ,0.00000927,-0.01965789,0.01779205,-0.00820668,-0.19046907,-0.00004556 ,-0.10748702,0.21947045,-0.00013052,0.00011232,-0.00081668,0.00092261, 0.00011644,-0.00008447,-0.00092439,0.00011686,0.00008317,0.00012949,0. 00011182,0.00081725,-0.00004186,0.00002456,-0.00000623,0.00004200,0.00 002463,0.00000637,-0.00481866,-0.00239732,0.00714069,0.00086925,-0.000 18505,0.00059910,0.00482057,-0.00240005,-0.00713363,-0.00087028,-0.000 18521,-0.00059963,0.00011197,0.00005262,0.00004638,-0.00011127,0.00005 211,-0.00004607,0.03575663,-0.00945332,0.00555604,-0.00005725,-0.04503 445,-0.00005104,0.00003262,0.06204787,-0.00008408,-0.00055634,-0.00044 847,0.00054642,-0.00015323,0.00061242,0.00054759,0.00015351,0.00061247 ,-0.00008504,0.00055567,-0.00044968,0.00002517,-0.00005996,0.00002025, 0.00002523,0.00006003,0.00002047,-0.00229755,-0.00092415,-0.00028000,0 .00004661,-0.00007930,0.00030534,-0.00230168,0.00092782,-0.00027459,0. 00004767,0.00007951,0.00030596,-0.00004765,-0.00003955,-0.00000865,-0. 00004752,0.00003944,-0.00000849,0.00943289,0.00137581,0.01355676,-0.11 280061,-0.00004901,-0.16103413,0.12220534,0.00003754,0.15189286,0.0000 9124,-0.00001884,-0.00005465,0.00014677,0.00002580,0.00018956,0.000147 17,-0.00002561,0.00019008,0.00009030,0.00001915,-0.00005486,-0.0000484 1,0.00012901,-0.00012952,-0.00004866,-0.00012940,-0.00013005,0.0002458 4,0.00304684,0.00177736,-0.00093948,-0.00037209,0.00069174,0.00024564, -0.00304588,0.00177847,-0.00093926,0.00037291,0.00069154,-0.00000226,0 .00001416,0.00000329,-0.00000237,-0.00001412,0.00000315,-0.00973614,0. 00703991,0.02136235,-0.06767332,0.00003045,0.04678534,0.00871099,-0.00 000981,-0.02453092,0.07955137,0.00003855,0.00004498,-0.00034538,0.0000 9078,-0.00003688,0.00012560,-0.00009107,-0.00003706,-0.00012605,-0.000 03887,0.00004490,0.00034578,-0.00000120,-0.00000923,0.00003460,0.00000 132,-0.00000903,-0.00003461,-0.00347005,-0.00557886,-0.00222171,0.0014 4895,0.00076196,-0.00085195,0.00346355,-0.00557457,0.00222832,-0.00144 873,0.00076294,0.00085146,0.00002055,0.00003127,0.00002897,-0.00002049 ,0.00003120,-0.00002892,0.02032198,-0.00330706,-0.02754760,0.00003397, -0.04936060,-0.00011859,0.00000154,0.00647912,-0.00000903,-0.00003698, 0.05902823,-0.00007091,-0.00001751,0.00007842,-0.00004616,0.00008647,- 0.00009190,-0.00004665,-0.00008689,-0.00009272,-0.00007106,0.00001747, 0.00007928,0.00002767,-0.00005228,0.00003935,0.00002774,0.00005231,0.0 0003947,-0.00271246,-0.00147753,0.00051319,0.00028121,0.00004238,-0.00 007618,-0.00271071,0.00148235,0.00050753,0.00028205,-0.00004332,-0.000 07740,0.00001909,0.00000264,-0.00000057,0.00001919,-0.00000270,-0.0000 0047,0.00678452,-0.00506076,0.00187278,0.05776054,-0.00012345,-0.30891 608,0.00341996,-0.00001083,-0.01833212,-0.06982125,0.00013071,0.322503 64,0.00108854,0.00507282,-0.00110072,-0.00010113,-0.00067441,-0.002904 34,-0.01337850,0.00412439,-0.00340077,-0.00236966,-0.00709628,0.008045 37,0.00000310,0.00045185,-0.00019043,0.00020613,0.00007909,-0.00043563 ,-0.03145174,0.02200376,0.03144495,0.00468775,0.00066427,0.00099601,-0 .14229392,0.07047852,0.09238597,-0.01634836,0.00598078,0.00718517,0.00 068554,-0.00051782,0.00052969,-0.00003677,0.00032859,0.00000746,0.0226 6426,-0.00970209,-0.00840485,-0.13028253,-0.05239984,0.01430800,-0.019 63632,-0.03572128,0.00946265,-0.00973968,-0.02031401,0.00679606,0.3397 8956,-0.00201263,0.00351141,0.00149800,-0.00207199,0.00010648,-0.00459 748,-0.00433100,0.00165768,-0.00283272,-0.00090233,-0.00240502,0.00253 426,0.00019097,0.00004391,0.00005783,0.00046753,0.00011767,0.00066488, 0.02259539,-0.04235879,-0.01396198,-0.00007810,-0.00395454,0.00267116, 0.03268717,-0.10785247,-0.01913357,-0.01606746,0.01138600,0.00541457,0 .00141747,0.00084662,0.00060319,0.00014606,0.00031055,0.00006702,0.009 67031,-0.06064392,-0.01564599,-0.03513608,-0.14101153,-0.00241077,-0.0 1778040,-0.00944871,-0.00135868,-0.00702547,-0.00327987,0.00506090,0.0 1812362,0.35291570,0.00161018,0.00132961,0.00659025,-0.00368725,0.0014 0896,-0.00326579,-0.00278327,0.00065342,-0.00265938,-0.00219991,-0.005 20751,0.00092970,0.00035383,-0.00018622,0.00028700,0.00023525,0.000695 66,0.00125135,0.03781706,-0.02945829,-0.01159430,0.00028760,-0.0004735 5,0.00148956,0.07794318,-0.04029304,-0.09834852,0.01845479,-0.01089377 ,-0.00805973,0.00055674,0.00057781,-0.00000138,0.00022407,0.00004598,- 0.00004471,-0.00839953,0.01569414,0.00632235,0.01998382,0.00292921,-0. 07467048,-0.00818658,-0.00553712,0.01355332,0.02136492,0.02753827,0.00 184524,-0.15419202,0.04163732,0.16594592,-0.00338724,-0.00470209,0.004 05991,-0.11743668,-0.03419960,0.06876853,0.00273874,0.02176096,0.00095 327,-0.00023873,0.00120900,-0.00373935,0.00479356,-0.00084554,-0.00007 812,-0.00083120,-0.00021634,-0.00065950,-0.01770832,0.00553233,-0.0021 3029,0.00073414,-0.00023532,0.00169505,-0.00291805,-0.00586805,-0.0017 7834,0.00076765,0.00030697,0.00052726,-0.00313196,0.00108811,0.0028290 3,-0.00075860,0.00082264,0.00066729,-0.00242720,0.00049786,-0.00027542 ,-0.00039859,-0.00033523,-0.00014202,-0.00020190,0.00017407,-0.0000452 7,-0.00003825,-0.00000765,-0.00000055,0.00054141,0.00054434,0.00050504 ,0.52310337,0.00953013,0.01843216,-0.00196580,-0.03137528,-0.10806905, 0.01825943,0.01095713,-0.01670515,-0.01072574,0.00058600,-0.00458162,0 .00483511,-0.00103475,-0.00088586,-0.00376204,-0.00072134,-0.00027142, 0.00036649,0.00206116,0.00068420,-0.00076007,-0.00069737,-0.00008684,- 0.00035396,-0.00012562,0.00050437,0.00074880,0.00028444,-0.00010714,0. 00041289,-0.00208198,0.00068701,-0.00161180,-0.02259355,-0.00829178,0. 01942641,0.00161731,-0.00037556,0.00003811,0.00014212,0.00044523,0.000 07203,0.00006162,-0.00012098,0.00001979,-0.00000232,-0.00004426,-0.000 00792,-0.00080785,-0.00021662,-0.00037217,-0.02504338,0.45860082,0.022 44520,0.00357983,-0.02589839,0.05889190,0.02645837,-0.12071445,-0.0035 9287,-0.02058843,0.00707606,-0.00258729,0.00699173,-0.00383490,0.00481 052,-0.00327696,-0.00119079,-0.00035407,0.00036129,0.00004996,-0.00311 082,0.00330689,-0.00105943,-0.00276880,0.00015630,0.00029328,-0.001411 93,-0.00325842,-0.00135124,0.00035923,0.00021069,0.00030294,0.00390810 ,-0.00114756,-0.00142384,-0.00039643,-0.00179332,0.00255771,-0.0020295 2,-0.00073611,0.00064260,0.00063992,-0.00072854,-0.00060654,-0.0002824 6,0.00019655,-0.00009263,-0.00000893,-0.00003828,0.00007814,0.00024407 ,0.00038654,0.00015603,0.03001796,0.03414015,0.55330789,0.00087542,-0. 00359978,-0.00232832,-0.02242205,0.00499020,0.00136413,0.00058929,-0.0 0048223,0.00131552,0.00032758,0.00226594,-0.00103867,0.00058844,-0.000 12170,0.00032182,-0.00012939,0.00000402,-0.00004184,-0.00106150,0.0014 1589,0.00075787,0.00054700,-0.00011619,0.00031583,-0.00044617,-0.00243 162,-0.00084366,0.00011925,0.00010102,0.00016758,-0.00013691,-0.000074 98,-0.00011141,0.00034814,-0.00047894,0.00015730,-0.00184915,0.0001008 7,0.00036245,0.00034760,-0.00053302,-0.00037069,-0.00022570,0.00015094 ,-0.00004850,-0.00004350,0.00000722,0.00005804,-0.00002509,0.00038541, 0.00035751,-0.25520830,0.07684438,-0.06611742,0.27870602,-0.00053188,- 0.00148578,-0.00095874,-0.01121797,0.00528132,-0.00165667,-0.00112362, -0.00324995,0.00274518,-0.00032096,0.00097776,-0.00100145,0.00049989,- 0.00008368,0.00011745,0.00001106,0.00005765,-0.00010498,-0.00116045,0. 00078143,0.00032843,0.00035550,-0.00006357,0.00026821,-0.00058308,-0.0 0094747,-0.00043778,-0.00012627,0.00005760,-0.00002200,0.00150358,-0.0 0017607,-0.00045214,0.00062583,0.00011226,-0.00026182,-0.00094206,0.00 019474,0.00013072,-0.00001366,-0.00030231,-0.00013105,-0.00007653,0.00 007995,-0.00001594,-0.00001399,0.00002698,0.00001195,0.00020159,0.0001 9225,0.00013211,0.07205584,-0.07004138,0.02081656,-0.07678537,0.083312 68,0.00075345,0.00231633,0.00115857,0.02264056,-0.00715603,0.00177344, 0.00007432,-0.00042083,-0.00116218,-0.00014629,-0.00054906,0.00100693, -0.00097418,0.00018647,-0.00033352,0.00009587,-0.00002021,0.00004434,0 .00033833,-0.00098124,-0.00030614,0.00055104,0.00013830,0.00038479,0.0 0026935,0.00082688,0.00012519,-0.00008188,-0.00013072,0.00003526,0.000 11987,-0.00001419,0.00012850,-0.00066134,0.00003057,0.00057272,0.00103 875,0.00045960,-0.00016389,-0.00016288,0.00038248,0.00025418,0.0000742 1,-0.00009343,0.00002764,-0.00001270,0.00001762,-0.00001463,-0.0002824 1,-0.00014457,0.00007648,-0.06271068,0.02117052,-0.06741652,0.06795332 ,-0.02421755,0.07129606,-0.00140273,-0.00302466,0.00282632,0.00131415, 0.01012661,0.02362767,-0.00020042,0.00074621,-0.00002359,0.00015113,-0 .00022823,-0.00018828,-0.00074819,0.00064607,0.00091745,0.00001386,0.0 0003959,-0.00004076,-0.00014766,-0.00011117,0.00287668,-0.00042070,-0. 00040402,-0.00056724,-0.00009827,0.00040391,-0.00038008,-0.00019450,0. 00005832,-0.00002128,-0.00015048,0.00010426,0.00001974,0.00048148,0.00 000497,-0.00103364,0.00009650,0.00018282,-0.00028168,-0.00025984,-0.00 002724,-0.00009674,0.00001817,0.00002186,0.00002133,0.00003199,-0.0000 0630,-0.00002691,0.00017838,-0.00004639,-0.00005182,-0.05609931,-0.014 80583,-0.04207679,-0.00550156,-0.01062367,-0.03003219,0.06213948,-0.00 233298,0.00076248,0.00184413,0.00432053,0.00626420,0.01044840,-0.00178 776,-0.00323791,0.00051120,0.00008194,-0.00101809,0.00064975,-0.000482 47,0.00029910,0.00030761,0.00011524,0.00012104,-0.00001423,0.00005311, -0.00011822,0.00042785,0.00036200,0.00011175,0.00005720,-0.00010201,0. 00007938,-0.00039997,0.00001836,-0.00009210,0.00000813,0.00061270,-0.0 0056823,-0.00089080,0.00055186,0.00040221,-0.00035155,-0.00020959,0.00 025266,0.00001338,-0.00005617,-0.00013858,0.00012719,0.00000974,0.0000 2392,0.00000662,-0.00001601,0.00002149,0.00000328,0.00019178,0.0000093 0,-0.00003815,-0.01524573,-0.08097039,-0.08085176,0.00130009,0.0037372 7,0.00930300,0.01742653,0.08829486,0.00181939,0.00374550,-0.00235452,- 0.00158980,-0.00792943,-0.01976838,0.00066623,-0.00009982,0.00066156,- 0.00028043,0.00109171,0.00049860,0.00119111,-0.00080331,-0.00050608,-0 .00011271,-0.00012107,-0.00005636,-0.00209622,-0.00027713,-0.00024998, 0.00149074,-0.00008551,0.00091827,-0.00062575,-0.00070560,-0.00009214, 0.00003091,-0.00005253,0.00023169,-0.00028478,-0.00003332,-0.00021794, 0.00032961,0.00041508,0.00061262,0.00042119,0.00090151,-0.00029584,-0. 00031319,0.00009436,0.00028107,0.00004236,-0.00001865,0.00004306,-0.00 003655,0.00005282,-0.00000933,0.00008335,0.00011600,0.00001359,-0.0401 8356,-0.08218540,-0.26221942,-0.00323491,-0.00304985,-0.00970873,0.042 11754,0.08632530,0.28664432,-0.00023488,-0.00120199,-0.00373482,0.0027 4054,-0.02172886,0.00094134,-0.11752095,0.03420263,0.06878731,-0.00340 598,0.00468959,0.00406337,-0.00082992,0.00021558,-0.00065891,0.0047848 1,0.00084809,-0.00008283,-0.00291070,0.00587201,-0.00177808,0.00076894 ,-0.00030687,0.00052638,-0.01772839,-0.00553891,-0.00213721,0.00073632 ,0.00023590,0.00169395,-0.00076170,-0.00082202,0.00067225,-0.00312552, -0.00108775,0.00282628,0.00053812,-0.00054532,0.00050601,-0.00039852,0 .00033446,-0.00014231,-0.00020221,-0.00017399,-0.00004502,-0.00003846, 0.00000771,-0.00000051,-0.00242842,-0.00049583,-0.00027455,-0.07261831 ,-0.00427411,0.00169401,0.00158744,0.02679447,0.00042512,-0.00086351,- 0.00527518,-0.00040179,0.52303698,-0.00058709,-0.00458318,-0.00483690, -0.01093747,-0.01671937,0.01073120,0.03136699,-0.10802454,-0.01819297, -0.00954204,0.01843004,0.00195898,0.00072073,-0.00027085,-0.00036680,0 .00103836,-0.00088383,0.00376217,0.00011998,0.00051006,-0.00075176,-0. 00028327,-0.00010738,-0.00041131,-0.00206857,0.00067443,0.00075718,0.0 0069923,-0.00008531,0.00035527,0.02260357,-0.00827877,-0.01941529,0.00 208322,0.00068672,0.00161348,0.00080773,-0.00021720,0.00037307,-0.0001 4226,0.00044418,-0.00007185,-0.00006172,-0.00012081,-0.00001969,0.0000 0236,-0.00004421,0.00000794,-0.00161702,-0.00037309,-0.00003867,0.0042 5658,-0.16115513,-0.00289306,-0.00192235,-0.01572426,-0.00182667,0.000 43282,-0.01169603,0.00238041,0.02505664,0.45860858,-0.00258288,-0.0069 9809,-0.00383887,-0.00359801,0.02061294,0.00709290,0.05889990,-0.02640 939,-0.12062380,0.02246362,-0.00356357,-0.02590082,-0.00035483,-0.0003 6148,0.00004926,0.00480790,0.00328091,-0.00119491,-0.00141089,0.003263 64,-0.00135463,0.00035949,-0.00021079,0.00030423,-0.00313202,-0.003311 39,-0.00105050,-0.00276521,-0.00015688,0.00029441,-0.00039624,0.001789 80,0.00255115,0.00391521,0.00115265,-0.00142837,0.00024492,-0.00038689 ,0.00015696,0.00063889,0.00072887,-0.00060704,-0.00028316,-0.00019694, -0.00009224,-0.00000898,0.00003838,0.00007824,-0.00203690,0.00073538,0 .00063751,0.00171024,0.00283347,-0.08131690,-0.00008622,0.00791702,-0. 00011769,0.00180925,-0.02667519,0.00276388,0.03003566,-0.03418168,0.55 340841,0.00015059,0.00022836,-0.00018887,-0.00020306,-0.00074762,-0.00 002370,0.00129616,-0.01014886,0.02363952,-0.00140713,0.00302885,0.0028 2773,0.00001397,-0.00003967,-0.00004070,-0.00074695,-0.00064737,0.0009 1900,-0.00009711,-0.00040573,-0.00037899,-0.00019430,-0.00005815,-0.00 002174,-0.00014137,0.00011135,0.00287305,-0.00042212,0.00040298,-0.000 56987,0.00048306,-0.00000482,-0.00103420,-0.00015041,-0.00010433,0.000 02001,0.00017730,0.00004661,-0.00005185,-0.00025889,0.00002653,-0.0000 9670,0.00001824,-0.00002160,0.00002121,0.00003197,0.00000633,-0.000026 94,0.00009804,-0.00018136,-0.00028041,-0.00086023,-0.00044083,0.001807 84,0.00026831,0.00062434,0.00033139,0.00139076,0.00028812,0.00027456,- 0.05603027,0.01475531,-0.04187170,0.06204957,-0.00007986,-0.00101645,- 0.00065054,0.00179110,-0.00324975,-0.00051698,-0.00430429,0.00626059,- 0.01044703,0.00233430,0.00076350,-0.00184214,-0.00011545,0.00012103,0. 00001429,0.00048125,0.00029904,-0.00030816,0.00010243,0.00007931,0.000 39845,-0.00001790,-0.00009169,-0.00000777,-0.00005186,-0.00012132,-0.0 0042451,-0.00036343,0.00011244,-0.00005840,-0.00055265,0.00040308,0.00 034967,-0.00061458,-0.00056932,0.00089314,-0.00019247,0.00000976,0.000 03866,0.00005627,-0.00013893,-0.00012756,-0.00000989,0.00002388,-0.000 00666,0.00001595,0.00002162,-0.00000324,0.00020868,0.00025307,-0.00001 364,0.00523268,-0.01171194,0.02667844,-0.00017346,-0.00399121,0.000599 50,-0.00028954,0.00146292,0.00020753,0.01518894,-0.08105411,0.08098103 ,-0.01735800,0.08839424,-0.00027911,-0.00109400,0.00049577,0.00066486, 0.00009529,0.00066291,-0.00158480,0.00793333,-0.01974686,0.00182761,-0 .00373848,-0.00235229,-0.00011317,0.00012105,-0.00005648,0.00118911,0. 00080379,-0.00050629,-0.00062541,0.00070614,-0.00008998,0.00003144,0.0 0005206,0.00023097,-0.00209485,0.00027613,-0.00025196,0.00148753,0.000 08663,0.00091633,0.00032810,-0.00041502,0.00061228,-0.00028522,0.00003 236,-0.00021712,0.00008346,-0.00011658,0.00001284,-0.00031296,-0.00009 285,0.00028019,0.00004232,0.00001833,0.00004302,-0.00003659,-0.0000527 9,-0.00000930,0.00042036,-0.00090081,-0.00029271,-0.00040199,-0.002389 68,0.00278038,0.00069218,-0.00003112,0.00046346,0.00027387,-0.00020785 ,0.00234356,-0.03997057,0.08230515,-0.26223405,0.04189224,-0.08645797, 0.28665633,0.00032832,-0.00226759,-0.00103964,0.00058637,0.00048051,0. 00131616,-0.02244411,-0.00499359,0.00133824,0.00087860,0.00360026,-0.0 0232904,-0.00012973,-0.00000413,-0.00004187,0.00058863,0.00012265,0.00 032122,-0.00044475,0.00243229,-0.00084319,0.00011944,-0.00010122,0.000 16768,-0.00106474,-0.00141637,0.00076071,0.00054686,0.00011655,0.00031 550,0.00034622,0.00047854,0.00015703,-0.00013720,0.00007448,-0.0001112 1,-0.00002515,-0.00038566,0.00035714,0.00034763,0.00053293,-0.00037116 ,-0.00022583,-0.00015107,-0.00004828,-0.00004348,-0.00000711,0.0000580 7,-0.00185059,-0.00009923,0.00036137,0.00158399,0.00191990,-0.00008141 ,0.00274485,0.00084740,0.00039895,0.00027128,0.00017591,0.00069272,-0. 25509542,-0.07678175,-0.06635805,-0.00546613,-0.00128824,-0.00322840,0 .27858495,0.00032135,0.00097545,0.00100218,0.00112043,-0.00323679,-0.0 0274166,0.01120244,0.00527590,0.00166753,0.00053126,-0.00147980,0.0009 5880,-0.00001111,0.00005759,0.00010488,-0.00049930,-0.00008422,-0.0001 1704,0.00058244,-0.00094746,0.00043754,0.00012655,0.00005779,0.0000218 5,0.00116146,0.00078273,-0.00032795,-0.00035580,-0.00006402,-0.0002684 4,-0.00062610,0.00011079,0.00026109,-0.00150036,-0.00017597,0.00045072 ,-0.00020136,0.00019247,-0.00013200,0.00001356,-0.00030159,0.00013100, 0.00007651,0.00007980,0.00001581,0.00001396,0.00002698,-0.00001196,0.0 0094086,0.00019394,-0.00013037,-0.02678245,-0.01571865,-0.00797091,-0. 00084634,0.00125378,0.00012325,-0.00062691,-0.00400303,0.00003139,-0.0 7199518,-0.07001594,-0.02088182,0.01063956,0.00374026,0.00306688,0.076 71452,0.08327997,-0.00014602,0.00054423,0.00100475,0.00007284,0.000417 95,-0.00116054,0.02261720,0.00714902,0.00179779,0.00075931,-0.00230966 ,0.00115910,0.00009528,0.00002042,0.00004409,-0.00097283,-0.00018734,- 0.00033182,0.00026838,-0.00082598,0.00012458,-0.00008191,0.00013057,0. 00003491,0.00034104,0.00098102,-0.00030845,0.00055117,-0.00013766,0.00 038468,-0.00066067,-0.00003081,0.00057133,0.00011838,0.00001419,0.0001 2823,-0.00028234,0.00014448,0.00007726,-0.00016252,-0.00038181,0.00025 367,0.00007418,0.00009328,0.00002744,-0.00001278,-0.00001763,-0.000014 58,0.00103898,-0.00046046,-0.00016131,0.00041150,0.00181137,-0.0001199 1,0.00039812,-0.00012654,0.00187573,0.00033117,-0.00060351,0.00046652, -0.06294507,-0.02123823,-0.06757712,-0.03002089,-0.00929612,-0.0097409 9,0.06820747,0.02430923,0.07146464||-0.00000054,-0.00000158,-0.0000006 5,0.00000691,0.00000403,0.00000224,-0.00000930,-0.00000607,0.00000071, 0.00000386,0.00000264,-0.00000012,-0.00000166,0.00000033,-0.00000017,- 0.00000174,0.00000044,-0.00000027,-0.00000668,-0.00000622,-0.00000766, 0.00000115,-0.00000415,0.00000196,0.00000513,-0.00001874,0.00001221,0. 00000043,-0.00000449,-0.00000337,0.00000056,-0.00000021,0.00000164,-0. 00000134,0.00000018,-0.00000221,-0.00002668,0.00006761,-0.00001034,0.0 0000349,-0.00009062,-0.00000632,-0.00000246,-0.00002002,-0.00000098,0. 00000106,0.00001053,-0.00000276,0.00002637,0.00006602,0.00000625,-0.00 000305,-0.00000476,0.00000190,0.00000025,-0.00000193,0.,0.00000093,-0. 00000200,0.00000232,0.00000353,0.00000527,0.00000408,0.00000094,0.0000 0114,0.00000109,-0.00000118,0.00000260,0.00000043|||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 22:17:20 2018.